CCCBDB calculation results Page

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

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-344.354796
Energy at 298.15K
Nuclear repulsion energy	424.263145

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 QCISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3054	2924	0.00
2	A₁'	1549	1483	0.00
3	A₁'	1392	1333	0.00
4	A₁'	1008	965	0.00
5	A₁'	831	795	0.00
6	A₁'	612	586	0.00
7	A₁"	3076	2945	0.00
8	A₁"	1284	1229	0.00
9	A₁"	1018	975	0.00
10	A₁"	82i	78i	0.00
11	A₂'	3097	2965	0.00
12	A₂'	1216	1164	0.00
13	A₂'	810	775	0.00
14	A₂"	3040	2911	113.62
15	A₂"	1533	1468	6.44
16	A₂"	1397	1338	1.79
17	A₂"	1009	966	23.73
18	A₂"	789	756	72.33
19	E'	3105	2972	95.93
19	E'	3105	2972	95.93
20	E'	3047	2917	108.08
20	E'	3047	2917	108.08
21	E'	1533	1468	12.53
21	E'	1533	1468	12.53
22	E'	1383	1324	10.10
22	E'	1383	1324	10.10
23	E'	1355	1297	1.12
23	E'	1355	1297	1.12
24	E'	1127	1079	38.04
24	E'	1127	1079	38.04
25	E'	926	886	5.39
25	E'	926	886	5.39
26	E'	839	804	4.16
26	E'	839	804	4.16
27	E'	434	416	0.02
27	E'	434	416	0.02
28	E"	3080	2949	0.00
28	E"	3080	2949	0.00
29	E"	3037	2907	0.00
29	E"	3037	2907	0.00
30	E"	1517	1452	0.00
30	E"	1517	1452	0.00
31	E"	1364	1306	0.00
31	E"	1364	1306	0.00
32	E"	1334	1277	0.00
32	E"	1334	1277	0.00
33	E"	1224	1172	0.00
33	E"	1224	1172	0.00
34	E"	1063	1017	0.00
34	E"	1063	1017	0.00
35	E"	590	565	0.00
35	E"	590	565	0.00
36	E"	326	312	0.00
36	E"	326	312	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40597.6 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 38868.1 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 QCISD/6-311G*

A	B	C
0.08891	0.08327	0.08327

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

Geometric Data calculated at QCISD/6-311G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.294
N2	0.000	0.000	-1.294
C3	0.000	1.379	0.780
C4	1.194	-0.690	0.780
C5	-1.194	-0.690	0.780
C6	0.000	1.379	-0.780
C7	-1.194	-0.690	-0.780
C8	1.194	-0.690	-0.780
H9	0.884	1.891	1.183
H10	-0.884	1.891	1.183
H11	1.195	-1.711	1.183
H12	2.079	-0.180	1.183
H13	-2.079	-0.180	1.183
H14	-1.195	-1.711	1.183
H15	-0.884	1.891	-1.183
H16	0.884	1.891	-1.183
H17	-1.195	-1.711	-1.183
H18	-2.079	-0.180	-1.183
H19	2.079	-0.180	-1.183
H20	1.195	-1.711	-1.183

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		2.5883	1.4718	1.4718	1.4718	2.4908	2.4908	2.4908	2.0900	2.0900	2.0900	2.0900	2.0900	2.0900	3.2393	3.2393	3.2393	3.2393	3.2393	3.2393
N2	2.5883		2.4908	2.4908	2.4908	1.4718	1.4718	1.4718	3.2393	3.2393	3.2393	3.2393	3.2393	3.2393	2.0900	2.0900	2.0900	2.0900	2.0900	2.0900
C3	1.4718	2.4908		2.3886	2.3886	1.5600	2.8529	2.8529	1.0979	1.0979	3.3374	2.6299	2.6299	3.3374	2.2130	2.2130	3.8510	3.2570	3.2570	3.8510
C4	1.4718	2.4908	2.3886		2.3886	2.8529	2.8529	1.5600	2.6299	3.3374	1.0979	1.0979	3.3374	2.6299	3.8510	3.2570	3.2570	3.8510	2.2130	2.2130
C5	1.4718	2.4908	2.3886	2.3886		2.8529	1.5600	2.8529	3.3374	2.6299	2.6299	3.3374	1.0979	1.0979	3.2570	3.8510	2.2130	2.2130	3.8510	3.2570
C6	2.4908	1.4718	1.5600	2.8529	2.8529		2.3886	2.3886	2.2130	2.2130	3.8510	3.2570	3.2570	3.8510	1.0979	1.0979	3.3374	2.6299	2.6299	3.3374
C7	2.4908	1.4718	2.8529	2.8529	1.5600	2.3886		2.3886	3.8510	3.2570	3.2570	3.8510	2.2130	2.2130	2.6299	3.3374	1.0979	1.0979	3.3374	2.6299
C8	2.4908	1.4718	2.8529	1.5600	2.8529	2.3886	2.3886		3.2570	3.8510	2.2130	2.2130	3.8510	3.2570	3.3374	2.6299	2.6299	3.3374	1.0979	1.0979
H9	2.0900	3.2393	1.0979	2.6299	3.3374	2.2130	3.8510	3.2570		1.7676	3.6148	2.3909	3.6148	4.1585	2.9538	2.3665	4.7847	4.3206	3.3640	4.3206
H10	2.0900	3.2393	1.0979	3.3374	2.6299	2.2130	3.2570	3.8510	1.7676		4.1585	3.6148	2.3909	3.6148	2.3665	2.9538	4.3206	3.3640	4.3206	4.7847
H11	2.0900	3.2393	3.3374	1.0979	2.6299	3.8510	3.2570	2.2130	3.6148	4.1585		1.7676	3.6148	2.3909	4.7847	4.3206	3.3640	4.3206	2.9538	2.3665
H12	2.0900	3.2393	2.6299	1.0979	3.3374	3.2570	3.8510	2.2130	2.3909	3.6148	1.7676		4.1585	3.6148	4.3206	3.3640	4.3206	4.7847	2.3665	2.9538
H13	2.0900	3.2393	2.6299	3.3374	1.0979	3.2570	2.2130	3.8510	3.6148	2.3909	3.6148	4.1585		1.7676	3.3640	4.3206	2.9538	2.3665	4.7847	4.3206
H14	2.0900	3.2393	3.3374	2.6299	1.0979	3.8510	2.2130	3.2570	4.1585	3.6148	2.3909	3.6148	1.7676		4.3206	4.7847	2.3665	2.9538	4.3206	3.3640
H15	3.2393	2.0900	2.2130	3.8510	3.2570	1.0979	2.6299	3.3374	2.9538	2.3665	4.7847	4.3206	3.3640	4.3206		1.7676	3.6148	2.3909	3.6148	4.1585
H16	3.2393	2.0900	2.2130	3.2570	3.8510	1.0979	3.3374	2.6299	2.3665	2.9538	4.3206	3.3640	4.3206	4.7847	1.7676		4.1585	3.6148	2.3909	3.6148
H17	3.2393	2.0900	3.8510	3.2570	2.2130	3.3374	1.0979	2.6299	4.7847	4.3206	3.3640	4.3206	2.9538	2.3665	3.6148	4.1585		1.7676	3.6148	2.3909
H18	3.2393	2.0900	3.2570	3.8510	2.2130	2.6299	1.0979	3.3374	4.3206	3.3640	4.3206	4.7847	2.3665	2.9538	2.3909	3.6148	1.7676		4.1585	3.6148
H19	3.2393	2.0900	3.2570	2.2130	3.8510	2.6299	3.3374	1.0979	3.3640	4.3206	2.9538	2.3665	4.7847	4.3206	3.6148	2.3909	3.6148	4.1585		1.7676
H20	3.2393	2.0900	3.8510	2.2130	3.2570	3.3374	2.6299	1.0979	4.3206	4.7847	2.3665	2.9538	4.3206	3.3640	4.1585	3.6148	2.3909	3.6148	1.7676

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.446	N1	C3	H9	107.959
N1	C3	H10	107.959	N1	C4	C8	110.446
N1	C4	H11	107.959	N1	C4	H12	107.959
N1	C5	C7	110.446	N1	C5	H13	107.959
N1	C5	H14	107.959	N2	C6	C3	110.446
N2	C6	H15	107.959	N2	C6	H16	107.959
N2	C7	C5	110.446	N2	C7	H17	107.959
N2	C7	H18	107.959	N2	C8	C4	110.446
N2	C8	H19	107.959	N2	C8	H20	107.959
C3	N1	C4	108.480	C3	N1	C5	108.480
C3	C6	H15	111.547	C3	C6	H16	111.547
C4	N1	C5	108.480	C4	C8	H19	111.547
C4	C8	H20	111.547	C5	C6	H15	101.638
C5	C6	H16	151.126	C6	N2	C7	108.480
C6	N2	C8	108.480	C6	C3	H9	111.547
C6	C3	H10	111.547	C7	N2	C8	108.480
C7	C5	H13	111.547	C7	C5	H14	111.547
C8	C4	H11	111.547	C8	C4	H12	111.547
H9	C3	H10	107.215	H11	C4	H12	107.215
H13	C5	H14	107.215	H15	C6	H16	107.215
H17	C7	H18	107.215	H19	C8	H20	107.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-344.354978
Energy at 298.15K	-344.372239
HF Energy	-343.112656
Nuclear repulsion energy	424.684111

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 QCISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2945	0.00
2	A₁	3054	2924	0.00
3	A₁	1550	1484	0.00
4	A₁	1392	1333	0.00
5	A₁	1283	1228	0.00
6	A₁	1040	995	0.00
7	A₁	1006	963	0.00
8	A₁	832	797	0.00
9	A₁	610	584	0.00
10	A₁	101	97	0.00
11	A₂	3096	2965	1.41
12	A₂	3040	2911	108.40
13	A₂	1534	1469	6.02
14	A₂	1403	1343	1.41
15	A₂	1214	1162	0.00
16	A₂	1014	971	23.93
17	A₂	815	780	17.77
18	A₂	780	747	53.14
19	E	3104	2972	93.01
19	E	3104	2972	93.01
20	E	3080	2948	2.67
20	E	3080	2948	2.67
21	E	3046	2917	106.28
21	E	3046	2917	106.28
22	E	3037	2908	0.79
22	E	3037	2908	0.79
23	E	1534	1469	12.35
23	E	1534	1469	12.35
24	E	1521	1457	0.26
24	E	1521	1457	0.26
25	E	1380	1321	8.73
25	E	1380	1321	8.73
26	E	1373	1315	1.46
26	E	1373	1315	1.46
27	E	1353	1295	0.92
27	E	1353	1295	0.92
28	E	1334	1277	0.53
28	E	1334	1277	0.53
29	E	1228	1176	0.41
29	E	1228	1176	0.41
30	E	1124	1076	37.55
30	E	1124	1076	37.55
31	E	1068	1022	0.07
31	E	1068	1022	0.07
32	E	926	887	5.49
32	E	926	887	5.49
33	E	844	808	3.75
33	E	844	808	3.75
34	E	589	564	0.08
34	E	589	564	0.08
35	E	433	414	0.04
35	E	433	414	0.04
36	E	335	321	0.00
36	E	335	321	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40728.0 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 38993.0 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 QCISD/6-311G*

A	B	C
0.08903	0.08358	0.08358

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

Geometric Data calculated at QCISD/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.295
N2	0.000	0.000	-1.295
C3	0.073	1.376	0.776
C4	1.155	-0.751	0.776
C5	-1.228	-0.624	0.776
C6	-0.073	1.376	-0.776
C7	-1.155	-0.751	-0.776
C8	1.228	-0.624	-0.776
H9	1.039	1.797	1.087
H10	-0.712	1.972	1.258
H11	1.037	-1.798	1.087
H12	2.064	-0.369	1.258
H13	-2.076	0.001	1.087
H14	-1.352	-1.603	1.258
H15	-1.039	1.797	-1.087
H16	0.712	1.972	-1.258
H17	-1.037	-1.798	-1.087
H18	-2.064	-0.369	-1.258
H19	2.076	0.001	-1.087
H20	1.352	-1.603	-1.258

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		2.5902	1.4725	1.4725	1.4725	2.4874	2.4874	2.4874	2.0860	2.0974	2.0860	2.0974	2.0860	2.0974	3.1592	3.3040	3.1592	3.3040	3.1592	3.3040
N2	2.5902		2.4874	2.4874	2.4874	1.4725	1.4725	1.4725	3.1592	3.3040	3.1592	3.3040	3.1592	3.3040	2.0860	2.0974	2.0860	2.0974	2.0860	2.0974
C3	1.4725	2.4874		2.3866	2.3866	1.5585	2.9055	2.7827	1.0980	1.0980	3.3315	2.6911	2.5701	3.3375	2.2096	2.2137	3.8439	3.4280	3.0608	3.8271
C4	1.4725	2.4874	2.3866		2.3866	2.9055	2.7827	1.5585	2.5701	3.3375	1.0980	1.0980	3.3315	2.6911	3.8439	3.4280	3.0608	3.8271	2.2096	2.2137
C5	1.4725	2.4874	2.3866	2.3866		2.7827	1.5585	2.9055	3.3315	2.6911	2.5701	3.3375	1.0980	1.0980	3.0608	3.8271	2.2096	2.2137	3.8439	3.4280
C6	2.4874	1.4725	1.5585	2.9055	2.7827		2.3866	2.3866	2.2096	2.2137	3.8439	3.4280	3.0608	3.8271	1.0980	1.0980	3.3315	2.6911	2.5701	3.3375
C7	2.4874	1.4725	2.9055	2.7827	1.5585	2.3866		2.3866	3.8439	3.4280	3.0608	3.8271	2.2096	2.2137	2.5701	3.3375	1.0980	1.0980	3.3315	2.6911
C8	2.4874	1.4725	2.7827	1.5585	2.9055	2.3866	2.3866		3.0608	3.8271	2.2096	2.2137	3.8439	3.4280	3.3315	2.6911	2.5701	3.3375	1.0980	1.0980
H9	2.0860	3.1592	1.0980	2.5701	3.3315	2.2096	3.8439	3.0608		1.7680	3.5950	2.4030	3.5950	4.1599	3.0062	2.3738	4.6857	4.4517	3.0042	4.1421
H10	2.0974	3.3040	1.0980	3.3375	2.6911	2.2137	3.4280	3.8271	1.7680		4.1599	3.6322	2.4030	3.6322	2.3738	2.8915	4.4517	3.6934	4.1421	4.8349
H11	2.0860	3.1592	3.3315	1.0980	2.5701	3.8439	3.0608	2.2096	3.5950	4.1599		1.7680	3.5950	2.4030	4.6857	4.4517	3.0042	4.1421	3.0062	2.3738
H12	2.0974	3.3040	2.6911	1.0980	3.3375	3.4280	3.8271	2.2137	2.4030	3.6322	1.7680		4.1599	3.6322	4.4517	3.6934	4.1421	4.8349	2.3738	2.8915
H13	2.0860	3.1592	2.5701	3.3315	1.0980	3.0608	2.2096	3.8439	3.5950	2.4030	3.5950	4.1599		1.7680	3.0042	4.1421	3.0062	2.3738	4.6857	4.4517
H14	2.0974	3.3040	3.3375	2.6911	1.0980	3.8271	2.2137	3.4280	4.1599	3.6322	2.4030	3.6322	1.7680		4.1421	4.8349	2.3738	2.8915	4.4517	3.6934
H15	3.1592	2.0860	2.2096	3.8439	3.0608	1.0980	2.5701	3.3315	3.0062	2.3738	4.6857	4.4517	3.0042	4.1421		1.7680	3.5950	2.4030	3.5950	4.1599
H16	3.3040	2.0974	2.2137	3.4280	3.8271	1.0980	3.3375	2.6911	2.3738	2.8915	4.4517	3.6934	4.1421	4.8349	1.7680		4.1599	3.6322	2.4030	3.6322
H17	3.1592	2.0860	3.8439	3.0608	2.2096	3.3315	1.0980	2.5701	4.6857	4.4517	3.0042	4.1421	3.0062	2.3738	3.5950	4.1599		1.7680	3.5950	2.4030
H18	3.3040	2.0974	3.4280	3.8271	2.2137	2.6911	1.0980	3.3375	4.4517	3.6934	4.1421	4.8349	2.3738	2.8915	2.4030	3.6322	1.7680		4.1599	3.6322
H19	3.1592	2.0860	3.0608	2.2096	3.8439	2.5701	3.3315	1.0980	3.0042	4.1421	3.0062	2.3738	4.6857	4.4517	3.5950	2.4030	3.5950	4.1599		1.7680
H20	3.3040	2.0974	3.8271	2.2137	3.4280	3.3375	2.6911	1.0980	4.1421	4.8349	2.3738	2.8915	4.4517	3.6934	4.1599	3.6322	2.4030	3.6322	1.7680

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.269	N1	C3	H9	107.594
N1	C3	H10	108.482	N1	C4	C8	110.269
N1	C4	H11	107.594	N1	C4	H12	108.482
N1	C5	C7	110.269	N1	C5	H13	107.594
N1	C5	H14	108.482	N2	C6	C3	110.269
N2	C6	H15	107.594	N2	C6	H16	108.482
N2	C7	C5	110.269	N2	C7	H17	107.594
N2	C7	H18	108.482	N2	C8	C4	110.269
N2	C8	H19	107.594	N2	C8	H20	108.482
C3	N1	C4	108.266	C3	N1	C5	108.266
C3	C6	H15	111.383	C3	C6	H16	111.712
C4	N1	C5	108.266	C4	C8	H19	111.383
C4	C8	H20	111.712	C5	C6	H15	93.941
C5	C6	H16	158.810	C6	N2	C7	108.266
C6	N2	C8	108.266	C6	C3	H9	111.383
C6	C3	H10	111.712	C7	N2	C8	108.266
C7	C5	H13	111.383	C7	C5	H14	111.712
C8	C4	H11	111.383	C8	C4	H12	111.712
H9	C3	H10	107.240	H11	C4	H12	107.240
H13	C5	H14	107.240	H15	C6	H16	107.240
H17	C7	H18	107.240	H19	C8	H20	107.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)