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/6-31G

	hartrees
Energy at 0K	-343.656443
Energy at 298.15K	-343.673337
Nuclear repulsion energy	417.799058

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	2919	0.00
2	A₁'	1560	1482	0.00
3	A₁'	1373	1304	0.00
4	A₁'	953	906	0.00
5	A₁'	780	741	0.00
6	A₁'	607	577	0.00
7	A₁"	3109	2954	0.00
8	A₁"	1294	1230	0.00
9	A₁"	1018	967	0.00
10	A₁"	30	28	0.00
11	A₂'	3131	2975	0.00
12	A₂'	1204	1143	0.00
13	A₂'	826	785	0.00
14	A₂"	3059	2906	101.68
15	A₂"	1552	1474	4.54
16	A₂"	1404	1334	1.27
17	A₂"	985	936	20.99
18	A₂"	693	659	65.64
19	E'	3140	2983	76.45
19	E'	3140	2983	76.45
20	E'	3067	2914	88.17
20	E'	3067	2914	88.17
21	E'	1549	1472	11.23
21	E'	1549	1472	11.23
22	E'	1369	1301	6.12
22	E'	1369	1301	6.12
23	E'	1345	1278	0.00
23	E'	1345	1278	0.00
24	E'	1053	1001	27.33
24	E'	1053	1001	27.33
25	E'	899	854	4.19
25	E'	899	854	4.19
26	E'	845	803	6.92
26	E'	845	803	6.92
27	E'	424	403	0.06
27	E'	424	403	0.06
28	E"	3113	2958	0.00
28	E"	3113	2958	0.00
29	E"	3058	2905	0.00
29	E"	3058	2905	0.00
30	E"	1539	1462	0.00
30	E"	1539	1462	0.00
31	E"	1370	1302	0.00
31	E"	1370	1302	0.00
32	E"	1346	1278	0.00
32	E"	1346	1278	0.00
33	E"	1218	1157	0.00
33	E"	1218	1157	0.00
34	E"	1009	959	0.00
34	E"	1009	959	0.00
35	E"	572	543	0.00
35	E"	572	543	0.00
36	E"	308	293	0.00
36	E"	308	293	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40548.5 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 38525.2 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/6-31G

A	B	C
0.08513	0.08094	0.08094

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.299
N2	0.000	0.000	-1.299
C3	0.000	1.415	0.788
C4	1.225	-0.707	0.788
C5	-1.225	-0.707	0.788
C6	0.000	1.415	-0.788
C7	-1.225	-0.707	-0.788
C8	1.225	-0.707	-0.788
H9	0.889	1.915	1.197
H10	-0.889	1.915	1.197
H11	1.213	-1.728	1.197
H12	2.103	-0.187	1.197
H13	-2.103	-0.187	1.197
H14	-1.213	-1.728	1.197
H15	-0.889	1.915	-1.197
H16	0.889	1.915	-1.197
H17	-1.213	-1.728	-1.197
H18	-2.103	-0.187	-1.197
H19	2.103	-0.187	-1.197
H20	1.213	-1.728	-1.197

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		2.5974	1.5042	1.5042	1.5042	2.5211	2.5211	2.5211	2.1136	2.1136	2.1136	2.1136	2.1136	2.1136	3.2688	3.2688	3.2688	3.2688	3.2688	3.2688
N2	2.5974		2.5211	2.5211	2.5211	1.5042	1.5042	1.5042	3.2688	3.2688	3.2688	3.2688	3.2688	3.2688	2.1136	2.1136	2.1136	2.1136	2.1136	2.1136
C3	1.5042	2.5211		2.4505	2.4505	1.5759	2.9135	2.9135	1.0991	1.0991	3.3933	2.6750	2.6750	3.3933	2.2318	2.2318	3.9098	3.3058	3.3058	3.9098
C4	1.5042	2.5211	2.4505		2.4505	2.9135	2.9135	1.5759	2.6750	3.3933	1.0991	1.0991	3.3933	2.6750	3.9098	3.3058	3.3058	3.9098	2.2318	2.2318
C5	1.5042	2.5211	2.4505	2.4505		2.9135	1.5759	2.9135	3.3933	2.6750	2.6750	3.3933	1.0991	1.0991	3.3058	3.9098	2.2318	2.2318	3.9098	3.3058
C6	2.5211	1.5042	1.5759	2.9135	2.9135		2.4505	2.4505	2.2318	2.2318	3.9098	3.3058	3.3058	3.9098	1.0991	1.0991	3.3933	2.6750	2.6750	3.3933
C7	2.5211	1.5042	2.9135	2.9135	1.5759	2.4505		2.4505	3.9098	3.3058	3.3058	3.9098	2.2318	2.2318	2.6750	3.3933	1.0991	1.0991	3.3933	2.6750
C8	2.5211	1.5042	2.9135	1.5759	2.9135	2.4505	2.4505		3.3058	3.9098	2.2318	2.2318	3.9098	3.3058	3.3933	2.6750	2.6750	3.3933	1.0991	1.0991
H9	2.1136	3.2688	1.0991	2.6750	3.3933	2.2318	3.9098	3.3058		1.7787	3.6566	2.4270	3.6566	4.2057	2.9824	2.3940	4.8393	4.3706	3.4090	4.3706
H10	2.1136	3.2688	1.0991	3.3933	2.6750	2.2318	3.3058	3.9098	1.7787		4.2057	3.6566	2.4270	3.6566	2.3940	2.9824	4.3706	3.4090	4.3706	4.8393
H11	2.1136	3.2688	3.3933	1.0991	2.6750	3.9098	3.3058	2.2318	3.6566	4.2057		1.7787	3.6566	2.4270	4.8393	4.3706	3.4090	4.3706	2.9824	2.3940
H12	2.1136	3.2688	2.6750	1.0991	3.3933	3.3058	3.9098	2.2318	2.4270	3.6566	1.7787		4.2057	3.6566	4.3706	3.4090	4.3706	4.8393	2.3940	2.9824
H13	2.1136	3.2688	2.6750	3.3933	1.0991	3.3058	2.2318	3.9098	3.6566	2.4270	3.6566	4.2057		1.7787	3.4090	4.3706	2.9824	2.3940	4.8393	4.3706
H14	2.1136	3.2688	3.3933	2.6750	1.0991	3.9098	2.2318	3.3058	4.2057	3.6566	2.4270	3.6566	1.7787		4.3706	4.8393	2.3940	2.9824	4.3706	3.4090
H15	3.2688	2.1136	2.2318	3.9098	3.3058	1.0991	2.6750	3.3933	2.9824	2.3940	4.8393	4.3706	3.4090	4.3706		1.7787	3.6566	2.4270	3.6566	4.2057
H16	3.2688	2.1136	2.2318	3.3058	3.9098	1.0991	3.3933	2.6750	2.3940	2.9824	4.3706	3.4090	4.3706	4.8393	1.7787		4.2057	3.6566	2.4270	3.6566
H17	3.2688	2.1136	3.9098	3.3058	2.2318	3.3933	1.0991	2.6750	4.8393	4.3706	3.4090	4.3706	2.9824	2.3940	3.6566	4.2057		1.7787	3.6566	2.4270
H18	3.2688	2.1136	3.3058	3.9098	2.2318	2.6750	1.0991	3.3933	4.3706	3.4090	4.3706	4.8393	2.3940	2.9824	2.4270	3.6566	1.7787		4.2057	3.6566
H19	3.2688	2.1136	3.3058	2.2318	3.9098	2.6750	3.3933	1.0991	3.4090	4.3706	2.9824	2.3940	4.8393	4.3706	3.6566	2.4270	3.6566	4.2057		1.7787
H20	3.2688	2.1136	3.9098	2.2318	3.3058	3.3933	2.6750	1.0991	4.3706	4.8393	2.3940	2.9824	4.3706	3.4090	4.2057	3.6566	2.4270	3.6566	1.7787

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.849	N1	C3	H9	107.543
N1	C3	H10	107.543	N1	C4	C8	109.849
N1	C4	H11	107.543	N1	C4	H12	107.543
N1	C5	C7	109.849	N1	C5	H13	107.543
N1	C5	H14	107.543	N2	C6	C3	109.849
N2	C6	H15	107.543	N2	C6	H16	107.543
N2	C7	C5	109.849	N2	C7	H17	107.543
N2	C7	H18	107.543	N2	C8	C4	109.849
N2	C8	H19	107.543	N2	C8	H20	107.543
C3	N1	C4	109.091	C3	N1	C5	109.091
C3	C6	H15	111.847	C3	C6	H16	111.847
C4	N1	C5	109.091	C4	C8	H19	111.847
C4	C8	H20	111.847	C5	C6	H15	101.086
C5	C6	H16	150.789	C6	N2	C7	109.091
C6	N2	C8	109.091	C6	C3	H9	111.847
C6	C3	H10	111.847	C7	N2	C8	109.091
C7	C5	H13	111.847	C7	C5	H14	111.847
C8	C4	H11	111.847	C8	C4	H12	111.847
H9	C3	H10	108.021	H11	C4	H12	108.021
H13	C5	H14	108.021	H15	C6	H16	108.021
H17	C7	H18	108.021	H19	C8	H20	108.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-343.656443
Energy at 298.15K	-343.673337
HF Energy	-342.881524
Nuclear repulsion energy	417.805087

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3109	2954	0.00
2	A₁	3072	2919	0.00
3	A₁	1560	1482	0.00
4	A₁	1373	1304	0.00
5	A₁	1294	1230	0.00
6	A₁	1018	967	0.00
7	A₁	954	906	0.00
8	A₁	780	741	0.00
9	A₁	607	577	0.00
10	A₁	29	28	0.00
11	A₂	3131	2975	0.00
12	A₂	3059	2906	101.69
13	A₂	1552	1474	4.55
14	A₂	1404	1334	1.27
15	A₂	1204	1143	0.00
16	A₂	985	936	20.99
17	A₂	826	785	0.00
18	A₂	693	659	65.64
19	E	3140	2983	76.46
19	E	3140	2983	76.46
20	E	3113	2958	0.00
20	E	3113	2958	0.00
21	E	3067	2914	88.17
21	E	3067	2914	88.17
22	E	3058	2905	0.00
22	E	3058	2905	0.00
23	E	1549	1472	11.23
23	E	1549	1472	11.23
24	E	1539	1462	0.00
24	E	1539	1462	0.00
25	E	1370	1302	0.00
25	E	1370	1302	0.00
26	E	1369	1301	6.12
26	E	1369	1301	6.12
27	E	1346	1278	0.00
27	E	1346	1278	0.00
28	E	1346	1278	0.00
28	E	1346	1278	0.00
29	E	1218	1157	0.00
29	E	1218	1157	0.00
30	E	1053	1001	27.33
30	E	1053	1001	27.33
31	E	1009	959	0.00
31	E	1009	959	0.00
32	E	899	854	4.20
32	E	899	854	4.20
33	E	845	803	6.92
33	E	845	803	6.92
34	E	572	543	0.00
34	E	572	543	0.00
35	E	424	403	0.06
35	E	424	403	0.06
36	E	308	293	0.00
36	E	308	293	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40548.9 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 38525.5 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/6-31G

A	B	C
0.08513	0.08094	0.08094

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.299
N2	0.000	0.000	-1.299
C3	0.000	1.415	0.788
C4	1.225	-0.708	0.788
C5	-1.225	-0.707	0.788
C6	-0.000	1.415	-0.788
C7	-1.225	-0.708	-0.788
C8	1.225	-0.707	-0.788
H9	0.890	1.914	1.197
H10	-0.889	1.915	1.197
H11	1.213	-1.728	1.197
H12	2.103	-0.188	1.197
H13	-2.103	-0.187	1.197
H14	-1.214	-1.727	1.197
H15	-0.890	1.914	-1.197
H16	0.889	1.915	-1.197
H17	-1.213	-1.728	-1.197
H18	-2.103	-0.188	-1.197
H19	2.103	-0.187	-1.197
H20	1.214	-1.727	-1.197

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		2.5972	1.5041	1.5041	1.5041	2.5210	2.5210	2.5210	2.1136	2.1136	2.1136	2.1136	2.1136	2.1136	3.2686	3.2690	3.2686	3.2690	3.2686	3.2690
N2	2.5972		2.5210	2.5210	2.5210	1.5041	1.5041	1.5041	3.2686	3.2690	3.2686	3.2690	3.2686	3.2690	2.1136	2.1136	2.1136	2.1136	2.1136	2.1136
C3	1.5041	2.5210		2.4505	2.4505	1.5759	2.9136	2.9133	1.0992	1.0992	3.3932	2.6751	2.6748	3.3933	2.2317	2.2318	3.9098	3.3063	3.3053	3.9098
C4	1.5041	2.5210	2.4505		2.4505	2.9136	2.9133	1.5759	2.6748	3.3933	1.0992	1.0992	3.3932	2.6751	3.9098	3.3063	3.3053	3.9098	2.2317	2.2318
C5	1.5041	2.5210	2.4505	2.4505		2.9133	1.5759	2.9136	3.3932	2.6751	2.6748	3.3933	1.0992	1.0992	3.3053	3.9098	2.2317	2.2318	3.9098	3.3063
C6	2.5210	1.5041	1.5759	2.9136	2.9133		2.4505	2.4505	2.2317	2.2318	3.9098	3.3063	3.3053	3.9098	1.0992	1.0992	3.3932	2.6751	2.6748	3.3933
C7	2.5210	1.5041	2.9136	2.9133	1.5759	2.4505		2.4505	3.9098	3.3063	3.3053	3.9098	2.2317	2.2318	2.6748	3.3933	1.0992	1.0992	3.3932	2.6751
C8	2.5210	1.5041	2.9133	1.5759	2.9136	2.4505	2.4505		3.3053	3.9098	2.2317	2.2318	3.9098	3.3063	3.3932	2.6751	2.6748	3.3933	1.0992	1.0992
H9	2.1136	3.2686	1.0992	2.6748	3.3932	2.2317	3.9098	3.3053		1.7787	3.6565	2.4270	3.6565	4.2057	2.9826	2.3940	4.8391	4.3710	3.4081	4.3702
H10	2.1136	3.2690	1.0992	3.3933	2.6751	2.2318	3.3063	3.9098	1.7787		4.2057	3.6567	2.4270	3.6567	2.3940	2.9823	4.3710	3.4100	4.3702	4.8395
H11	2.1136	3.2686	3.3932	1.0992	2.6748	3.9098	3.3053	2.2317	3.6565	4.2057		1.7787	3.6565	2.4270	4.8391	4.3710	3.4081	4.3702	2.9826	2.3940
H12	2.1136	3.2690	2.6751	1.0992	3.3933	3.3063	3.9098	2.2318	2.4270	3.6567	1.7787		4.2057	3.6567	4.3710	3.4100	4.3702	4.8395	2.3940	2.9823
H13	2.1136	3.2686	2.6748	3.3932	1.0992	3.3053	2.2317	3.9098	3.6565	2.4270	3.6565	4.2057		1.7787	3.4081	4.3702	2.9826	2.3940	4.8391	4.3710
H14	2.1136	3.2690	3.3933	2.6751	1.0992	3.9098	2.2318	3.3063	4.2057	3.6567	2.4270	3.6567	1.7787		4.3702	4.8395	2.3940	2.9823	4.3710	3.4100
H15	3.2686	2.1136	2.2317	3.9098	3.3053	1.0992	2.6748	3.3932	2.9826	2.3940	4.8391	4.3710	3.4081	4.3702		1.7787	3.6565	2.4270	3.6565	4.2057
H16	3.2690	2.1136	2.2318	3.3063	3.9098	1.0992	3.3933	2.6751	2.3940	2.9823	4.3710	3.4100	4.3702	4.8395	1.7787		4.2057	3.6567	2.4270	3.6567
H17	3.2686	2.1136	3.9098	3.3053	2.2317	3.3932	1.0992	2.6748	4.8391	4.3710	3.4081	4.3702	2.9826	2.3940	3.6565	4.2057		1.7787	3.6565	2.4270
H18	3.2690	2.1136	3.3063	3.9098	2.2318	2.6751	1.0992	3.3933	4.3710	3.4100	4.3702	4.8395	2.3940	2.9823	2.4270	3.6567	1.7787		4.2057	3.6567
H19	3.2686	2.1136	3.3053	2.2317	3.9098	2.6748	3.3932	1.0992	3.4081	4.3702	2.9826	2.3940	4.8391	4.3710	3.6565	2.4270	3.6565	4.2057		1.7787
H20	3.2690	2.1136	3.9098	2.2318	3.3063	3.3933	2.6751	1.0992	4.3702	4.8395	2.3940	2.9823	4.3710	3.4100	4.2057	3.6567	2.4270	3.6567	1.7787

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.847	N1	C3	H9	107.541
N1	C3	H10	107.544	N1	C4	C8	109.847
N1	C4	H11	107.541	N1	C4	H12	107.544
N1	C5	C7	109.847	N1	C5	H13	107.541
N1	C5	H14	107.544	N2	C6	C3	109.847
N2	C6	H15	107.541	N2	C6	H16	107.544
N2	C7	C5	109.847	N2	C7	H17	107.541
N2	C7	H18	107.544	N2	C8	C4	109.847
N2	C8	H19	107.541	N2	C8	H20	107.544
C3	N1	C4	109.093	C3	N1	C5	109.093
C3	C6	H15	111.848	C3	C6	H16	111.851
C4	N1	C5	109.093	C4	C8	H19	111.848
C4	C8	H20	111.851	C5	C6	H15	101.065
C5	C6	H16	150.811	C6	N2	C7	109.093
C6	N2	C8	109.093	C6	C3	H9	111.848
C6	C3	H10	111.851	C7	N2	C8	109.093
C7	C5	H13	111.848	C7	C5	H14	111.851
C8	C4	H11	111.848	C8	C4	H12	111.851
H9	C3	H10	108.019	H11	C4	H12	108.019
H13	C5	H14	108.019	H15	C6	H16	108.019
H17	C7	H18	108.019	H19	C8	H20	108.019

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)