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/3-21G*

	hartrees
Energy at 0K	-341.914506
Energy at 298.15K	-341.931418
Nuclear repulsion energy	417.410554

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3093	2932	0.00
2	A₁'	1576	1494	0.00
3	A₁'	1377	1305	0.00
4	A₁'	929	881	0.00
5	A₁'	770	730	0.00
6	A₁'	583	553	0.00
7	A₁"	3126	2963	0.00
8	A₁"	1319	1250	0.00
9	A₁"	1015	962	0.00
10	A₁"	59	56	0.00
11	A₂'	3149	2986	0.00
12	A₂'	1231	1167	0.00
13	A₂'	824	781	0.00
14	A₂"	3080	2920	92.51
15	A₂"	1566	1484	4.36
16	A₂"	1414	1340	0.01
17	A₂"	987	935	22.65
18	A₂"	684	649	57.01
19	E'	3157	2993	60.41
19	E'	3157	2993	60.41
20	E'	3088	2928	71.35
20	E'	3088	2928	71.35
21	E'	1566	1485	9.54
21	E'	1566	1485	9.54
22	E'	1376	1304	4.27
22	E'	1376	1304	4.27
23	E'	1357	1287	1.45
23	E'	1357	1287	1.45
24	E'	1046	991	22.53
24	E'	1046	991	22.53
25	E'	878	832	2.56
25	E'	878	832	2.56
26	E'	844	800	8.25
26	E'	844	800	8.25
27	E'	414	393	0.10
27	E'	414	393	0.10
28	E"	3130	2967	0.00
28	E"	3130	2967	0.00
29	E"	3078	2918	0.00
29	E"	3078	2918	0.00
30	E"	1555	1474	0.00
30	E"	1555	1474	0.00
31	E"	1380	1309	0.00
31	E"	1380	1309	0.00
32	E"	1368	1296	0.00
32	E"	1368	1296	0.00
33	E"	1208	1145	0.00
33	E"	1208	1145	0.00
34	E"	1011	958	0.00
34	E"	1011	958	0.00
35	E"	574	544	0.00
35	E"	574	544	0.00
36	E"	312	296	0.00
36	E"	312	296	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40732.0 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 38613.9 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/3-21G*

A	B	C
0.08528	0.08060	0.08060

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.316
N2	0.000	0.000	-1.316
C3	0.000	1.414	0.788
C4	1.224	-0.707	0.788
C5	-1.224	-0.707	0.788
C6	0.000	1.414	-0.788
C7	-1.224	-0.707	-0.788
C8	1.224	-0.707	-0.788
H9	0.891	1.911	1.187
H10	-0.891	1.911	1.187
H11	1.210	-1.727	1.187
H12	2.101	-0.184	1.187
H13	-2.101	-0.184	1.187
H14	-1.210	-1.727	1.187
H15	-0.891	1.911	-1.187
H16	0.891	1.911	-1.187
H17	-1.210	-1.727	-1.187
H18	-2.101	-0.184	-1.187
H19	2.101	-0.184	-1.187
H20	1.210	-1.727	-1.187

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		2.6327	1.5091	1.5091	1.5091	2.5353	2.5353	2.5353	2.1129	2.1129	2.1129	2.1129	2.1129	2.1129	3.2733	3.2733	3.2733	3.2733	3.2733	3.2733
N2	2.6327		2.5353	2.5353	2.5353	1.5091	1.5091	1.5091	3.2733	3.2733	3.2733	3.2733	3.2733	3.2733	2.1129	2.1129	2.1129	2.1129	2.1129	2.1129
C3	1.5091	2.5353		2.4485	2.4485	1.5765	2.9121	2.9121	1.0957	1.0957	3.3894	2.6694	2.6694	3.3894	2.2233	2.2233	3.9027	3.2967	3.2967	3.9027
C4	1.5091	2.5353	2.4485		2.4485	2.9121	2.9121	1.5765	2.6694	3.3894	1.0957	1.0957	3.3894	2.6694	3.9027	3.2967	3.2967	3.9027	2.2233	2.2233
C5	1.5091	2.5353	2.4485	2.4485		2.9121	1.5765	2.9121	3.3894	2.6694	2.6694	3.3894	1.0957	1.0957	3.2967	3.9027	2.2233	2.2233	3.9027	3.2967
C6	2.5353	1.5091	1.5765	2.9121	2.9121		2.4485	2.4485	2.2233	2.2233	3.9027	3.2967	3.2967	3.9027	1.0957	1.0957	3.3894	2.6694	2.6694	3.3894
C7	2.5353	1.5091	2.9121	2.9121	1.5765	2.4485		2.4485	3.9027	3.2967	3.2967	3.9027	2.2233	2.2233	2.6694	3.3894	1.0957	1.0957	3.3894	2.6694
C8	2.5353	1.5091	2.9121	1.5765	2.9121	2.4485	2.4485		3.2967	3.9027	2.2233	2.2233	3.9027	3.2967	3.3894	2.6694	2.6694	3.3894	1.0957	1.0957
H9	2.1129	3.2733	1.0957	2.6694	3.3894	2.2233	3.9027	3.2967		1.7817	3.6527	2.4199	3.6527	4.2017	2.9682	2.3740	4.8260	4.3564	3.3900	4.3564
H10	2.1129	3.2733	1.0957	3.3894	2.6694	2.2233	3.2967	3.9027	1.7817		4.2017	3.6527	2.4199	3.6527	2.3740	2.9682	4.3564	3.3900	4.3564	4.8260
H11	2.1129	3.2733	3.3894	1.0957	2.6694	3.9027	3.2967	2.2233	3.6527	4.2017		1.7817	3.6527	2.4199	4.8260	4.3564	3.3900	4.3564	2.9682	2.3740
H12	2.1129	3.2733	2.6694	1.0957	3.3894	3.2967	3.9027	2.2233	2.4199	3.6527	1.7817		4.2017	3.6527	4.3564	3.3900	4.3564	4.8260	2.3740	2.9682
H13	2.1129	3.2733	2.6694	3.3894	1.0957	3.2967	2.2233	3.9027	3.6527	2.4199	3.6527	4.2017		1.7817	3.3900	4.3564	2.9682	2.3740	4.8260	4.3564
H14	2.1129	3.2733	3.3894	2.6694	1.0957	3.9027	2.2233	3.2967	4.2017	3.6527	2.4199	3.6527	1.7817		4.3564	4.8260	2.3740	2.9682	4.3564	3.3900
H15	3.2733	2.1129	2.2233	3.9027	3.2967	1.0957	2.6694	3.3894	2.9682	2.3740	4.8260	4.3564	3.3900	4.3564		1.7817	3.6527	2.4199	3.6527	4.2017
H16	3.2733	2.1129	2.2233	3.2967	3.9027	1.0957	3.3894	2.6694	2.3740	2.9682	4.3564	3.3900	4.3564	4.8260	1.7817		4.2017	3.6527	2.4199	3.6527
H17	3.2733	2.1129	3.9027	3.2967	2.2233	3.3894	1.0957	2.6694	4.8260	4.3564	3.3900	4.3564	2.9682	2.3740	3.6527	4.2017		1.7817	3.6527	2.4199
H18	3.2733	2.1129	3.2967	3.9027	2.2233	2.6694	1.0957	3.3894	4.3564	3.3900	4.3564	4.8260	2.3740	2.9682	2.4199	3.6527	1.7817		4.2017	3.6527
H19	3.2733	2.1129	3.2967	2.2233	3.9027	2.6694	3.3894	1.0957	3.3900	4.3564	2.9682	2.3740	4.8260	4.3564	3.6527	2.4199	3.6527	4.2017		1.7817
H20	3.2733	2.1129	3.9027	2.2233	3.2967	3.3894	2.6694	1.0957	4.3564	4.8260	2.3740	2.9682	4.3564	3.3900	4.2017	3.6527	2.4199	3.6527	1.7817

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.485	N1	C3	H9	107.354
N1	C3	H10	107.354	N1	C4	C8	110.485
N1	C4	H11	107.354	N1	C4	H12	107.354
N1	C5	C7	110.485	N1	C5	H13	107.354
N1	C5	H14	107.354	N2	C6	C3	110.485
N2	C6	H15	107.354	N2	C6	H16	107.354
N2	C7	C5	110.485	N2	C7	H17	107.354
N2	C7	H18	107.354	N2	C8	C4	110.485
N2	C8	H19	107.354	N2	C8	H20	107.354
C3	N1	C4	108.439	C3	N1	C5	108.439
C3	C6	H15	111.343	C3	C6	H16	111.343
C4	N1	C5	108.439	C4	C8	H19	111.343
C4	C8	H20	111.343	C5	C6	H15	100.722
C5	C6	H16	150.422	C6	N2	C7	108.439
C6	N2	C8	108.439	C6	C3	H9	111.343
C6	C3	H10	111.343	C7	N2	C8	108.439
C7	C5	H13	111.343	C7	C5	H14	111.343
C8	C4	H11	111.343	C8	C4	H12	111.343
H9	C3	H10	108.796	H11	C4	H12	108.796
H13	C5	H14	108.796	H15	C6	H16	108.796
H17	C7	H18	108.796	H19	C8	H20	108.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-341.914506
Energy at 298.15K	-341.931418
HF Energy	-341.144934
Nuclear repulsion energy	417.408529

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	2963	0.00
2	A₁	3093	2932	0.00
3	A₁	1576	1494	0.00
4	A₁	1377	1305	0.00
5	A₁	1319	1250	0.00
6	A₁	1015	962	0.00
7	A₁	929	881	0.00
8	A₁	770	730	0.00
9	A₁	583	553	0.00
10	A₁	59	56	0.00
11	A₂	3149	2986	0.00
12	A₂	3080	2920	92.51
13	A₂	1566	1484	4.36
14	A₂	1414	1340	0.01
15	A₂	1231	1167	0.00
16	A₂	987	935	22.65
17	A₂	824	781	0.00
18	A₂	684	648	56.97
19	E	3157	2993	60.41
19	E	3157	2993	60.41
20	E	3130	2967	0.00
20	E	3130	2967	0.00
21	E	3088	2928	71.33
21	E	3088	2928	71.33
22	E	3078	2918	0.00
22	E	3078	2918	0.00
23	E	1566	1485	9.54
23	E	1566	1485	9.54
24	E	1555	1474	0.00
24	E	1555	1474	0.00
25	E	1380	1309	0.00
25	E	1380	1309	0.00
26	E	1376	1304	4.28
26	E	1376	1304	4.28
27	E	1368	1296	0.00
27	E	1368	1296	0.00
28	E	1357	1287	1.45
28	E	1357	1287	1.45
29	E	1208	1145	0.00
29	E	1208	1145	0.00
30	E	1046	991	22.50
30	E	1046	991	22.50
31	E	1011	958	0.00
31	E	1011	958	0.00
32	E	878	832	2.57
32	E	878	832	2.57
33	E	844	800	8.25
33	E	844	800	8.25
34	E	574	544	0.00
34	E	574	544	0.00
35	E	414	393	0.10
35	E	414	393	0.10
36	E	312	296	0.00
36	E	312	296	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40731.9 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 38613.8 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/3-21G*

A	B	C
0.08528	0.08060	0.08060

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.316
N2	0.000	0.000	-1.316
C3	-0.000	1.414	0.788
C4	1.224	-0.707	0.788
C5	-1.224	-0.707	0.788
C6	0.000	1.414	-0.788
C7	-1.224	-0.707	-0.788
C8	1.224	-0.707	-0.788
H9	0.891	1.912	1.187
H10	-0.891	1.911	1.187
H11	1.210	-1.727	1.187
H12	2.101	-0.184	1.187
H13	-2.101	-0.185	1.187
H14	-1.210	-1.727	1.187
H15	-0.891	1.912	-1.187
H16	0.891	1.911	-1.187
H17	-1.210	-1.727	-1.187
H18	-2.101	-0.184	-1.187
H19	2.101	-0.185	-1.187
H20	1.210	-1.727	-1.187

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		2.6328	1.5091	1.5091	1.5091	2.5353	2.5353	2.5353	2.1129	2.1128	2.1129	2.1128	2.1129	2.1128	3.2734	3.2732	3.2734	3.2732	3.2734	3.2732
N2	2.6328		2.5353	2.5353	2.5353	1.5091	1.5091	1.5091	3.2734	3.2732	3.2734	3.2732	3.2734	3.2732	2.1129	2.1128	2.1129	2.1128	2.1129	2.1128
C3	1.5091	2.5353		2.4486	2.4486	1.5764	2.9120	2.9123	1.0957	1.0957	3.3895	2.6693	2.6695	3.3895	2.2233	2.2233	3.9026	3.2963	3.2971	3.9027
C4	1.5091	2.5353	2.4486		2.4486	2.9120	2.9123	1.5764	2.6695	3.3895	1.0957	1.0957	3.3895	2.6693	3.9026	3.2963	3.2971	3.9027	2.2233	2.2233
C5	1.5091	2.5353	2.4486	2.4486		2.9123	1.5764	2.9120	3.3895	2.6693	2.6695	3.3895	1.0957	1.0957	3.2971	3.9027	2.2233	2.2233	3.9026	3.2963
C6	2.5353	1.5091	1.5764	2.9120	2.9123		2.4486	2.4486	2.2233	2.2233	3.9026	3.2963	3.2971	3.9027	1.0957	1.0957	3.3895	2.6693	2.6695	3.3895
C7	2.5353	1.5091	2.9120	2.9123	1.5764	2.4486		2.4486	3.9026	3.2963	3.2971	3.9027	2.2233	2.2233	2.6695	3.3895	1.0957	1.0957	3.3895	2.6693
C8	2.5353	1.5091	2.9123	1.5764	2.9120	2.4486	2.4486		3.2971	3.9027	2.2233	2.2233	3.9026	3.2963	3.3895	2.6693	2.6695	3.3895	1.0957	1.0957
H9	2.1129	3.2734	1.0957	2.6695	3.3895	2.2233	3.9026	3.2971		1.7817	3.6527	2.4199	3.6527	4.2016	2.9681	2.3740	4.8261	4.3561	3.3907	4.3567
H10	2.1128	3.2732	1.0957	3.3895	2.6693	2.2233	3.2963	3.9027	1.7817		4.2016	3.6527	2.4199	3.6527	2.3740	2.9684	4.3561	3.3893	4.3567	4.8258
H11	2.1129	3.2734	3.3895	1.0957	2.6695	3.9026	3.2971	2.2233	3.6527	4.2016		1.7817	3.6527	2.4199	4.8261	4.3561	3.3907	4.3567	2.9681	2.3740
H12	2.1128	3.2732	2.6693	1.0957	3.3895	3.2963	3.9027	2.2233	2.4199	3.6527	1.7817		4.2016	3.6527	4.3561	3.3893	4.3567	4.8258	2.3740	2.9684
H13	2.1129	3.2734	2.6695	3.3895	1.0957	3.2971	2.2233	3.9026	3.6527	2.4199	3.6527	4.2016		1.7817	3.3907	4.3567	2.9681	2.3740	4.8261	4.3561
H14	2.1128	3.2732	3.3895	2.6693	1.0957	3.9027	2.2233	3.2963	4.2016	3.6527	2.4199	3.6527	1.7817		4.3567	4.8258	2.3740	2.9684	4.3561	3.3893
H15	3.2734	2.1129	2.2233	3.9026	3.2971	1.0957	2.6695	3.3895	2.9681	2.3740	4.8261	4.3561	3.3907	4.3567		1.7817	3.6527	2.4199	3.6527	4.2016
H16	3.2732	2.1128	2.2233	3.2963	3.9027	1.0957	3.3895	2.6693	2.3740	2.9684	4.3561	3.3893	4.3567	4.8258	1.7817		4.2016	3.6527	2.4199	3.6527
H17	3.2734	2.1129	3.9026	3.2971	2.2233	3.3895	1.0957	2.6695	4.8261	4.3561	3.3907	4.3567	2.9681	2.3740	3.6527	4.2016		1.7817	3.6527	2.4199
H18	3.2732	2.1128	3.2963	3.9027	2.2233	2.6693	1.0957	3.3895	4.3561	3.3893	4.3567	4.8258	2.3740	2.9684	2.4199	3.6527	1.7817		4.2016	3.6527
H19	3.2734	2.1129	3.2971	2.2233	3.9026	2.6695	3.3895	1.0957	3.3907	4.3567	2.9681	2.3740	4.8261	4.3561	3.6527	2.4199	3.6527	4.2016		1.7817
H20	3.2732	2.1128	3.9027	2.2233	3.2963	3.3895	2.6693	1.0957	4.3567	4.8258	2.3740	2.9684	4.3561	3.3893	4.2016	3.6527	2.4199	3.6527	1.7817

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.487	N1	C3	H9	107.350
N1	C3	H10	107.350	N1	C4	C8	110.487
N1	C4	H11	107.350	N1	C4	H12	107.350
N1	C5	C7	110.487	N1	C5	H13	107.350
N1	C5	H14	107.350	N2	C6	C3	110.487
N2	C6	H15	107.350	N2	C6	H16	107.350
N2	C7	C5	110.487	N2	C7	H17	107.350
N2	C7	H18	107.350	N2	C8	C4	110.487
N2	C8	H19	107.350	N2	C8	H20	107.350
C3	N1	C4	108.436	C3	N1	C5	108.436
C3	C6	H15	111.345	C3	C6	H16	111.347
C4	N1	C5	108.436	C4	C8	H19	111.345
C4	C8	H20	111.347	C5	C6	H15	100.738
C5	C6	H16	150.408	C6	N2	C7	108.436
C6	N2	C8	108.436	C6	C3	H9	111.345
C6	C3	H10	111.347	C7	N2	C8	108.436
C7	C5	H13	111.345	C7	C5	H14	111.347
C8	C4	H11	111.345	C8	C4	H12	111.347
H9	C3	H10	108.793	H11	C4	H12	108.793
H13	C5	H14	108.793	H15	C6	H16	108.793
H17	C7	H18	108.793	H19	C8	H20	108.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2=FULL/3-21G*

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
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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)