CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-339.361684
Energy at 298.15K	-339.378479
Nuclear repulsion energy	413.609455

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3398	3021	0.00
2	A₁'	1705	1516	0.00
3	A₁'	1497	1331	0.00
4	A₁'	1101	978	0.00
5	A₁'	844	750	0.00
6	A₁'	623	553	0.00
7	A₁"	3512	3122	0.00
8	A₁"	1405	1249	0.00
9	A₁"	1099	977	0.00
10	A₁"	81	72	0.00
11	A₂'	3518	3127	0.00
12	A₂'	1297	1153	0.00
13	A₂'	876	779	0.00
14	A₂"	3394	3017	13.24
15	A₂"	1695	1507	0.46
16	A₂"	1536	1365	14.98
17	A₂"	1040	924	9.53
18	A₂"	804	715	28.96
19	E'	3521	3130	6.02
19	E'	3521	3130	6.02
20	E'	3398	3020	11.18
20	E'	3398	3020	11.18
21	E'	1699	1510	0.03
21	E'	1699	1510	0.03
22	E'	1480	1315	0.26
22	E'	1480	1315	0.26
23	E'	1435	1275	0.00
23	E'	1435	1275	0.00
24	E'	1207	1073	4.12
24	E'	1207	1073	4.12
25	E'	1009	897	3.41
25	E'	1009	897	3.41
26	E'	909	808	2.94
26	E'	909	808	2.94
27	E'	432	384	0.22
27	E'	432	384	0.22
28	E"	3513	3123	0.00
28	E"	3513	3123	0.00
29	E"	3394	3017	0.00
29	E"	3394	3017	0.00
30	E"	1690	1502	0.00
30	E"	1690	1502	0.00
31	E"	1506	1339	0.00
31	E"	1506	1339	0.00
32	E"	1437	1277	0.00
32	E"	1437	1277	0.00
33	E"	1314	1168	0.00
33	E"	1314	1168	0.00
34	E"	1128	1002	0.00
34	E"	1128	1002	0.00
35	E"	607	539	0.00
35	E"	607	539	0.00
36	E"	327	290	0.00
36	E"	327	290	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44714.6 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 39746.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G

A	B	C
0.08499	0.07872	0.07872

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.374
N2	0.000	0.000	-1.374
C3	0.000	1.412	0.793
C4	1.222	-0.706	0.793
C5	-1.222	-0.706	0.793
C6	0.000	1.412	-0.793
C7	-1.222	-0.706	-0.793
C8	1.222	-0.706	-0.793
H9	0.897	1.932	1.181
H10	-0.897	1.932	1.181
H11	1.224	-1.743	1.181
H12	2.122	-0.189	1.181
H13	-2.122	-0.189	1.181
H14	-1.224	-1.743	1.181
H15	-0.897	1.932	-1.181
H16	0.897	1.932	-1.181
H17	-1.224	-1.743	-1.181
H18	-2.122	-0.189	-1.181
H19	2.122	-0.189	-1.181
H20	1.224	-1.743	-1.181

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.7480	1.5267	1.5267	1.5267	2.5858	2.5858	2.5858	2.1387	2.1387	2.1387	2.1387	2.1387	2.1387	3.3267	3.3267	3.3267	3.3267	3.3267	3.3267
N2	2.7480		2.5858	2.5858	2.5858	1.5267	1.5267	1.5267	3.3267	3.3267	3.3267	3.3267	3.3267	3.3267	2.1387	2.1387	2.1387	2.1387	2.1387	2.1387
C3	1.5267	2.5858		2.4450	2.4450	1.5850	2.9138	2.9138	1.1078	1.1078	3.4062	2.6859	2.6859	3.4062	2.2299	2.2299	3.9175	3.3104	3.3104	3.9175
C4	1.5267	2.5858	2.4450		2.4450	2.9138	2.9138	1.5850	2.6859	3.4062	1.1078	1.1078	3.4062	2.6859	3.9175	3.3104	3.3104	3.9175	2.2299	2.2299
C5	1.5267	2.5858	2.4450	2.4450		2.9138	1.5850	2.9138	3.4062	2.6859	2.6859	3.4062	1.1078	1.1078	3.3104	3.9175	2.2299	2.2299	3.9175	3.3104
C6	2.5858	1.5267	1.5850	2.9138	2.9138		2.4450	2.4450	2.2299	2.2299	3.9175	3.3104	3.3104	3.9175	1.1078	1.1078	3.4062	2.6859	2.6859	3.4062
C7	2.5858	1.5267	2.9138	2.9138	1.5850	2.4450		2.4450	3.9175	3.3104	3.3104	3.9175	2.2299	2.2299	2.6859	3.4062	1.1078	1.1078	3.4062	2.6859
C8	2.5858	1.5267	2.9138	1.5850	2.9138	2.4450	2.4450		3.3104	3.9175	2.2299	2.2299	3.9175	3.3104	3.4062	2.6859	2.6859	3.4062	1.1078	1.1078
H9	2.1387	3.3267	1.1078	2.6859	3.4062	2.2299	3.9175	3.3104		1.7947	3.6894	2.4486	3.6894	4.2434	2.9672	2.3629	4.8569	4.3811	3.4028	4.3811
H10	2.1387	3.3267	1.1078	3.4062	2.6859	2.2299	3.3104	3.9175	1.7947		4.2434	3.6894	2.4486	3.6894	2.3629	2.9672	4.3811	3.4028	4.3811	4.8569
H11	2.1387	3.3267	3.4062	1.1078	2.6859	3.9175	3.3104	2.2299	3.6894	4.2434		1.7947	3.6894	2.4486	4.8569	4.3811	3.4028	4.3811	2.9672	2.3629
H12	2.1387	3.3267	2.6859	1.1078	3.4062	3.3104	3.9175	2.2299	2.4486	3.6894	1.7947		4.2434	3.6894	4.3811	3.4028	4.3811	4.8569	2.3629	2.9672
H13	2.1387	3.3267	2.6859	3.4062	1.1078	3.3104	2.2299	3.9175	3.6894	2.4486	3.6894	4.2434		1.7947	3.4028	4.3811	2.9672	2.3629	4.8569	4.3811
H14	2.1387	3.3267	3.4062	2.6859	1.1078	3.9175	2.2299	3.3104	4.2434	3.6894	2.4486	3.6894	1.7947		4.3811	4.8569	2.3629	2.9672	4.3811	3.4028
H15	3.3267	2.1387	2.2299	3.9175	3.3104	1.1078	2.6859	3.4062	2.9672	2.3629	4.8569	4.3811	3.4028	4.3811		1.7947	3.6894	2.4486	3.6894	4.2434
H16	3.3267	2.1387	2.2299	3.3104	3.9175	1.1078	3.4062	2.6859	2.3629	2.9672	4.3811	3.4028	4.3811	4.8569	1.7947		4.2434	3.6894	2.4486	3.6894
H17	3.3267	2.1387	3.9175	3.3104	2.2299	3.4062	1.1078	2.6859	4.8569	4.3811	3.4028	4.3811	2.9672	2.3629	3.6894	4.2434		1.7947	3.6894	2.4486
H18	3.3267	2.1387	3.3104	3.9175	2.2299	2.6859	1.1078	3.4062	4.3811	3.4028	4.3811	4.8569	2.3629	2.9672	2.4486	3.6894	1.7947		4.2434	3.6894
H19	3.3267	2.1387	3.3104	2.2299	3.9175	2.6859	3.4062	1.1078	3.4028	4.3811	2.9672	2.3629	4.8569	4.3811	3.6894	2.4486	3.6894	4.2434		1.7947
H20	3.3267	2.1387	3.9175	2.2299	3.3104	3.4062	2.6859	1.1078	4.3811	4.8569	2.3629	2.9672	4.3811	3.4028	4.2434	3.6894	2.4486	3.6894	1.7947

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	112.388	N1	C3	H9	107.487
N1	C3	H10	107.487	N1	C4	C8	112.388
N1	C4	H11	107.487	N1	C4	H12	107.487
N1	C5	C7	112.388	N1	C5	H13	107.487
N1	C5	H14	107.487	N2	C6	C3	112.388
N2	C6	H15	107.487	N2	C6	H16	107.487
N2	C7	C5	112.388	N2	C7	H17	107.487
N2	C7	H18	107.487	N2	C8	C4	112.388
N2	C8	H19	107.487	N2	C8	H20	107.487
C3	N1	C4	106.404	C3	N1	C5	106.404
C3	C6	H15	110.553	C3	C6	H16	110.553
C4	N1	C5	106.404	C4	C8	H19	110.553
C4	C8	H20	110.553	C5	C6	H15	101.091
C5	C6	H16	150.703	C6	N2	C7	106.404
C6	N2	C8	106.404	C6	C3	H9	110.553
C6	C3	H10	110.553	C7	N2	C8	106.404
C7	C5	H13	110.553	C7	C5	H14	110.553
C8	C4	H11	110.553	C8	C4	H12	110.553
H9	C3	H10	108.207	H11	C4	H12	108.207
H13	C5	H14	108.207	H15	C6	H16	108.207
H17	C7	H18	108.207	H19	C8	H20	108.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-339.361684
Energy at 298.15K	-339.378479
HF Energy	-338.938883
Nuclear repulsion energy	413.609875

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3512	3122	0.00
2	A₁	3398	3021	0.00
3	A₁	1705	1516	0.00
4	A₁	1497	1331	0.00
5	A₁	1405	1249	0.00
6	A₁	1101	979	0.00
7	A₁	1099	977	0.00
8	A₁	844	750	0.00
9	A₁	623	553	0.00
10	A₁	81	72	0.00
11	A₂	3518	3127	0.00
12	A₂	3394	3017	13.24
13	A₂	1695	1507	0.46
14	A₂	1536	1366	14.98
15	A₂	1297	1153	0.00
16	A₂	1040	924	9.53
17	A₂	876	779	0.00
18	A₂	804	715	28.95
19	E	3521	3129	6.02
19	E	3521	3129	6.02
20	E	3513	3123	0.00
20	E	3513	3123	0.00
21	E	3398	3020	11.18
21	E	3398	3020	11.18
22	E	3394	3017	0.00
22	E	3394	3017	0.00
23	E	1699	1510	0.03
23	E	1699	1510	0.03
24	E	1690	1502	0.00
24	E	1690	1502	0.00
25	E	1506	1339	0.00
25	E	1506	1339	0.00
26	E	1480	1315	0.26
26	E	1480	1315	0.26
27	E	1437	1277	0.00
27	E	1437	1277	0.00
28	E	1435	1275	0.00
28	E	1435	1275	0.00
29	E	1314	1168	0.00
29	E	1314	1168	0.00
30	E	1207	1073	4.12
30	E	1207	1073	4.12
31	E	1128	1002	0.00
31	E	1128	1002	0.00
32	E	1009	897	3.41
32	E	1009	897	3.41
33	E	909	808	2.94
33	E	909	808	2.94
34	E	607	539	0.00
34	E	607	539	0.00
35	E	432	384	0.22
35	E	432	384	0.22
36	E	327	290	0.00
36	E	327	290	0.00

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G

A	B	C
0.08499	0.07872	0.07872

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.374
N2	0.000	0.000	-1.374
C3	-0.000	1.412	0.792
C4	1.223	-0.706	0.792
C5	-1.222	-0.706	0.792
C6	0.000	1.412	-0.792
C7	-1.223	-0.706	-0.792
C8	1.222	-0.706	-0.792
H9	0.897	1.932	1.182
H10	-0.898	1.932	1.181
H11	1.225	-1.743	1.182
H12	2.122	-0.188	1.181
H13	-2.122	-0.189	1.182
H14	-1.224	-1.743	1.181
H15	-0.897	1.932	-1.182
H16	0.898	1.932	-1.181
H17	-1.225	-1.743	-1.182
H18	-2.122	-0.188	-1.181
H19	2.122	-0.189	-1.182
H20	1.224	-1.743	-1.181

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.7479	1.5267	1.5267	1.5267	2.5858	2.5858	2.5858	2.1388	2.1387	2.1388	2.1387	2.1388	2.1387	3.3269	3.3265	3.3269	3.3265	3.3269	3.3265
N2	2.7479		2.5858	2.5858	2.5858	1.5267	1.5267	1.5267	3.3269	3.3265	3.3269	3.3265	3.3269	3.3265	2.1388	2.1387	2.1388	2.1387	2.1388	2.1387
C3	1.5267	2.5858		2.4450	2.4450	1.5850	2.9136	2.9139	1.1078	1.1078	3.4062	2.6857	2.6860	3.4062	2.2299	2.2298	3.9175	3.3100	3.3109	3.9175
C4	1.5267	2.5858	2.4450		2.4450	2.9136	2.9139	1.5850	2.6860	3.4062	1.1078	1.1078	3.4062	2.6857	3.9175	3.3100	3.3109	3.9175	2.2299	2.2298
C5	1.5267	2.5858	2.4450	2.4450		2.9139	1.5850	2.9136	3.4062	2.6857	2.6860	3.4062	1.1078	1.1078	3.3109	3.9175	2.2299	2.2298	3.9175	3.3100
C6	2.5858	1.5267	1.5850	2.9136	2.9139		2.4450	2.4450	2.2299	2.2298	3.9175	3.3100	3.3109	3.9175	1.1078	1.1078	3.4062	2.6857	2.6860	3.4062
C7	2.5858	1.5267	2.9136	2.9139	1.5850	2.4450		2.4450	3.9175	3.3100	3.3109	3.9175	2.2299	2.2298	2.6860	3.4062	1.1078	1.1078	3.4062	2.6857
C8	2.5858	1.5267	2.9139	1.5850	2.9136	2.4450	2.4450		3.3109	3.9175	2.2299	2.2298	3.9175	3.3100	3.4062	2.6857	2.6860	3.4062	1.1078	1.1078
H9	2.1388	3.3269	1.1078	2.6860	3.4062	2.2299	3.9175	3.3109		1.7948	3.6894	2.4486	3.6894	4.2434	2.9671	2.3628	4.8571	4.3808	3.4036	4.3815
H10	2.1387	3.3265	1.1078	3.4062	2.6857	2.2298	3.3100	3.9175	1.7948		4.2434	3.6893	2.4486	3.6893	2.3628	2.9673	4.3808	3.4018	4.3815	4.8567
H11	2.1388	3.3269	3.4062	1.1078	2.6860	3.9175	3.3109	2.2299	3.6894	4.2434		1.7948	3.6894	2.4486	4.8571	4.3808	3.4036	4.3815	2.9671	2.3628
H12	2.1387	3.3265	2.6857	1.1078	3.4062	3.3100	3.9175	2.2298	2.4486	3.6893	1.7948		4.2434	3.6893	4.3808	3.4018	4.3815	4.8567	2.3628	2.9673
H13	2.1388	3.3269	2.6860	3.4062	1.1078	3.3109	2.2299	3.9175	3.6894	2.4486	3.6894	4.2434		1.7948	3.4036	4.3815	2.9671	2.3628	4.8571	4.3808
H14	2.1387	3.3265	3.4062	2.6857	1.1078	3.9175	2.2298	3.3100	4.2434	3.6893	2.4486	3.6893	1.7948		4.3815	4.8567	2.3628	2.9673	4.3808	3.4018
H15	3.3269	2.1388	2.2299	3.9175	3.3109	1.1078	2.6860	3.4062	2.9671	2.3628	4.8571	4.3808	3.4036	4.3815		1.7948	3.6894	2.4486	3.6894	4.2434
H16	3.3265	2.1387	2.2298	3.3100	3.9175	1.1078	3.4062	2.6857	2.3628	2.9673	4.3808	3.4018	4.3815	4.8567	1.7948		4.2434	3.6893	2.4486	3.6893
H17	3.3269	2.1388	3.9175	3.3109	2.2299	3.4062	1.1078	2.6860	4.8571	4.3808	3.4036	4.3815	2.9671	2.3628	3.6894	4.2434		1.7948	3.6894	2.4486
H18	3.3265	2.1387	3.3100	3.9175	2.2298	2.6857	1.1078	3.4062	4.3808	3.4018	4.3815	4.8567	2.3628	2.9673	2.4486	3.6893	1.7948		4.2434	3.6893
H19	3.3269	2.1388	3.3109	2.2299	3.9175	2.6860	3.4062	1.1078	3.4036	4.3815	2.9671	2.3628	4.8571	4.3808	3.6894	2.4486	3.6894	4.2434		1.7948
H20	3.3265	2.1387	3.9175	2.2298	3.3100	3.4062	2.6857	1.1078	4.3815	4.8567	2.3628	2.9673	4.3808	3.4018	4.2434	3.6893	2.4486	3.6893	1.7948

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	112.388	N1	C3	H9	107.487
N1	C3	H10	107.486	N1	C4	C8	112.388
N1	C4	H11	107.487	N1	C4	H12	107.486
N1	C5	C7	112.388	N1	C5	H13	107.487
N1	C5	H14	107.486	N2	C6	C3	112.388
N2	C6	H15	107.487	N2	C6	H16	107.486
N2	C7	C5	112.388	N2	C7	H17	107.487
N2	C7	H18	107.486	N2	C8	C4	112.388
N2	C8	H19	107.487	N2	C8	H20	107.486
C3	N1	C4	106.404	C3	N1	C5	106.404
C3	C6	H15	110.555	C3	C6	H16	110.552
C4	N1	C5	106.404	C4	C8	H19	110.555
C4	C8	H20	110.552	C5	C6	H15	101.110
C5	C6	H16	150.683	C6	N2	C7	106.404
C6	N2	C8	106.404	C6	C3	H9	110.555
C6	C3	H10	110.552	C7	N2	C8	106.404
C7	C5	H13	110.555	C7	C5	H14	110.552
C8	C4	H11	110.555	C8	C4	H12	110.552
H9	C3	H10	108.207	H11	C4	H12	108.207
H13	C5	H14	108.207	H15	C6	H16	108.207
H17	C7	H18	108.207	H19	C8	H20	108.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)