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 MP2/CEP-121G

	hartrees
Energy at 0K	-59.827013
Energy at 298.15K
Nuclear repulsion energy	226.224941

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3002	2930	0.00
2	A₁'	1516	1479	0.00
3	A₁'	1357	1325	0.00
4	A₁'	941	919	0.00
5	A₁'	755	737	0.00
6	A₁'	586	572	0.00
7	A₁"	3047	2974	0.00
8	A₁"	1257	1227	0.00
9	A₁"	944	922	0.00
10	A₁"	130i	127i	0.00
11	A₂'	3071	2997	0.00
12	A₂'	1172	1144	0.00
13	A₂'	798	779	0.00
14	A₂"	2985	2914	129.61
15	A₂"	1497	1461	4.82
16	A₂"	1366	1333	4.75
17	A₂"	944	921	17.61
18	A₂"	673	657	73.29
19	E'	3081	3007	111.58
19	E'	3081	3007	111.58
20	E'	2995	2924	130.47
20	E'	2995	2924	130.47
21	E'	1505	1469	12.99
21	E'	1505	1469	12.99
22	E'	1353	1320	3.76
22	E'	1353	1320	3.76
23	E'	1329	1297	2.13
23	E'	1329	1297	2.13
24	E'	1047	1021	33.38
24	E'	1047	1021	33.38
25	E'	877	856	3.96
25	E'	877	856	3.96
26	E'	818	798	4.82
26	E'	818	798	4.82
27	E'	403	393	0.05
27	E'	403	393	0.05
28	E"	3052	2979	0.00
28	E"	3052	2979	0.00
29	E"	2983	2911	0.00
29	E"	2983	2911	0.00
30	E"	1485	1449	0.00
30	E"	1485	1449	0.00
31	E"	1324	1292	0.00
31	E"	1324	1292	0.00
32	E"	1311	1279	0.00
32	E"	1311	1279	0.00
33	E"	1173	1145	0.00
33	E"	1173	1145	0.00
34	E"	972	949	0.00
34	E"	972	949	0.00
35	E"	534	521	0.00
35	E"	534	521	0.00
36	E"	213	208	0.00
36	E"	213	208	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39342.8 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 38398.6 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/CEP-121G

A	B	C
0.08372	0.07935	0.07935

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

Geometric Data calculated at MP2/CEP-121G

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	1.427	0.797
C4	1.236	-0.714	0.797
C5	-1.236	-0.714	0.797
C6	0.000	1.427	-0.797
C7	-1.236	-0.714	-0.797
C8	1.236	-0.714	-0.797
H9	0.895	1.929	1.204
H10	-0.895	1.929	1.204
H11	1.223	-1.739	1.204
H12	2.118	-0.190	1.204
H13	-2.118	-0.190	1.204
H14	-1.223	-1.739	1.204
H15	-0.895	1.929	-1.204
H16	0.895	1.929	-1.204
H17	-1.223	-1.739	-1.204
H18	-2.118	-0.190	-1.204
H19	2.118	-0.190	-1.204
H20	1.223	-1.739	-1.204

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		2.6315	1.5186	1.5186	1.5186	2.5498	2.5498	2.5498	2.1291	2.1291	2.1291	2.1291	2.1291	2.1291	3.2969	3.2969	3.2969	3.2969	3.2969	3.2969
N2	2.6315		2.5498	2.5498	2.5498	1.5186	1.5186	1.5186	3.2969	3.2969	3.2969	3.2969	3.2969	3.2969	2.1291	2.1291	2.1291	2.1291	2.1291	2.1291
C3	1.5186	2.5498		2.4721	2.4721	1.5943	2.9416	2.9416	1.1034	1.1034	3.4188	2.6952	2.6952	3.4188	2.2486	2.2486	3.9404	3.3321	3.3321	3.9404
C4	1.5186	2.5498	2.4721		2.4721	2.9416	2.9416	1.5943	2.6952	3.4188	1.1034	1.1034	3.4188	2.6952	3.9404	3.3321	3.3321	3.9404	2.2486	2.2486
C5	1.5186	2.5498	2.4721	2.4721		2.9416	1.5943	2.9416	3.4188	2.6952	2.6952	3.4188	1.1034	1.1034	3.3321	3.9404	2.2486	2.2486	3.9404	3.3321
C6	2.5498	1.5186	1.5943	2.9416	2.9416		2.4721	2.4721	2.2486	2.2486	3.9404	3.3321	3.3321	3.9404	1.1034	1.1034	3.4188	2.6952	2.6952	3.4188
C7	2.5498	1.5186	2.9416	2.9416	1.5943	2.4721		2.4721	3.9404	3.3321	3.3321	3.9404	2.2486	2.2486	2.6952	3.4188	1.1034	1.1034	3.4188	2.6952
C8	2.5498	1.5186	2.9416	1.5943	2.9416	2.4721	2.4721		3.3321	3.9404	2.2486	2.2486	3.9404	3.3321	3.4188	2.6952	2.6952	3.4188	1.1034	1.1034
H9	2.1291	3.2969	1.1034	2.6952	3.4188	2.2486	3.9404	3.3321		1.7895	3.6827	2.4460	3.6827	4.2354	2.9999	2.4078	4.8720	4.4000	3.4323	4.4000
H10	2.1291	3.2969	1.1034	3.4188	2.6952	2.2486	3.3321	3.9404	1.7895		4.2354	3.6827	2.4460	3.6827	2.4078	2.9999	4.4000	3.4323	4.4000	4.8720
H11	2.1291	3.2969	3.4188	1.1034	2.6952	3.9404	3.3321	2.2486	3.6827	4.2354		1.7895	3.6827	2.4460	4.8720	4.4000	3.4323	4.4000	2.9999	2.4078
H12	2.1291	3.2969	2.6952	1.1034	3.4188	3.3321	3.9404	2.2486	2.4460	3.6827	1.7895		4.2354	3.6827	4.4000	3.4323	4.4000	4.8720	2.4078	2.9999
H13	2.1291	3.2969	2.6952	3.4188	1.1034	3.3321	2.2486	3.9404	3.6827	2.4460	3.6827	4.2354		1.7895	3.4323	4.4000	2.9999	2.4078	4.8720	4.4000
H14	2.1291	3.2969	3.4188	2.6952	1.1034	3.9404	2.2486	3.3321	4.2354	3.6827	2.4460	3.6827	1.7895		4.4000	4.8720	2.4078	2.9999	4.4000	3.4323
H15	3.2969	2.1291	2.2486	3.9404	3.3321	1.1034	2.6952	3.4188	2.9999	2.4078	4.8720	4.4000	3.4323	4.4000		1.7895	3.6827	2.4460	3.6827	4.2354
H16	3.2969	2.1291	2.2486	3.3321	3.9404	1.1034	3.4188	2.6952	2.4078	2.9999	4.4000	3.4323	4.4000	4.8720	1.7895		4.2354	3.6827	2.4460	3.6827
H17	3.2969	2.1291	3.9404	3.3321	2.2486	3.4188	1.1034	2.6952	4.8720	4.4000	3.4323	4.4000	2.9999	2.4078	3.6827	4.2354		1.7895	3.6827	2.4460
H18	3.2969	2.1291	3.3321	3.9404	2.2486	2.6952	1.1034	3.4188	4.4000	3.4323	4.4000	4.8720	2.4078	2.9999	2.4460	3.6827	1.7895		4.2354	3.6827
H19	3.2969	2.1291	3.3321	2.2486	3.9404	2.6952	3.4188	1.1034	3.4323	4.4000	2.9999	2.4078	4.8720	4.4000	3.6827	2.4460	3.6827	4.2354		1.7895
H20	3.2969	2.1291	3.9404	2.2486	3.3321	3.4188	2.6952	1.1034	4.4000	4.8720	2.4078	2.9999	4.4000	3.4323	4.2354	3.6827	2.4460	3.6827	1.7895

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.968	N1	C3	H9	107.534
N1	C3	H10	107.534	N1	C4	C8	109.968
N1	C4	H11	107.534	N1	C4	H12	107.534
N1	C5	C7	109.968	N1	C5	H13	107.534
N1	C5	H14	107.534	N2	C6	C3	109.968
N2	C6	H15	107.534	N2	C6	H16	107.534
N2	C7	C5	109.968	N2	C7	H17	107.534
N2	C7	H18	107.534	N2	C8	C4	109.968
N2	C8	H19	107.534	N2	C8	H20	107.534
C3	N1	C4	108.970	C3	N1	C5	108.970
C3	C6	H15	111.632	C3	C6	H16	111.632
C4	N1	C5	108.969	C4	C8	H19	111.632
C4	C8	H20	111.632	C5	C6	H15	100.943
C5	C6	H16	150.611	C6	N2	C7	108.970
C6	N2	C8	108.970	C6	C3	H9	111.632
C6	C3	H10	111.632	C7	N2	C8	108.969
C7	C5	H13	111.632	C7	C5	H14	111.632
C8	C4	H11	111.632	C8	C4	H12	111.632
H9	C3	H10	108.366	H11	C4	H12	108.366
H13	C5	H14	108.366	H15	C6	H16	108.366
H17	C7	H18	108.366	H19	C8	H20	108.366

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-59.827651
Energy at 298.15K	-59.844549
HF Energy	-59.070482
Nuclear repulsion energy	226.585085

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	2975	0.00
2	A₁	3000	2928	0.00
3	A₁	1518	1481	0.00
4	A₁	1354	1322	0.00
5	A₁	1253	1223	0.00
6	A₁	1017	992	0.00
7	A₁	942	919	0.00
8	A₁	757	739	0.00
9	A₁	580	567	0.00
10	A₁	136	133	0.00
11	A₂	3069	2995	5.70
12	A₂	2984	2913	117.02
13	A₂	1501	1465	4.72
14	A₂	1385	1352	3.11
15	A₂	1167	1139	0.00
16	A₂	964	941	17.72
17	A₂	775	757	1.30
18	A₂	672	656	68.77
19	E	3079	3005	101.92
19	E	3079	3005	101.92
20	E	3052	2979	10.80
20	E	3052	2979	10.80
21	E	2994	2922	122.80
21	E	2994	2922	122.80
22	E	2983	2912	2.98
22	E	2983	2912	2.98
23	E	1507	1471	13.14
23	E	1507	1471	13.14
24	E	1496	1460	0.03
24	E	1496	1460	0.03
25	E	1356	1323	0.77
25	E	1356	1323	0.77
26	E	1351	1319	1.55
26	E	1351	1319	1.55
27	E	1324	1292	3.68
27	E	1324	1292	3.68
28	E	1297	1266	0.50
28	E	1297	1266	0.50
29	E	1196	1167	0.76
29	E	1196	1167	0.76
30	E	1042	1017	32.74
30	E	1042	1017	32.74
31	E	1003	979	0.25
31	E	1003	979	0.25
32	E	879	858	4.24
32	E	879	858	4.24
33	E	821	801	4.26
33	E	821	801	4.26
34	E	542	529	0.03
34	E	542	529	0.03
35	E	400	390	0.08
35	E	400	390	0.08
36	E	283	276	0.00
36	E	283	276	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39666.6 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 38714.6 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/CEP-121G

A	B	C
0.08394	0.07979	0.07979

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

Geometric Data calculated at MP2/CEP-121G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.318
N2	0.000	0.000	-1.318
C3	0.093	1.422	0.790
C4	1.186	-0.791	0.790
C5	-1.278	-0.631	0.790
C6	-0.093	1.422	-0.790
C7	-1.186	-0.791	-0.790
C8	1.278	-0.631	-0.790
H9	1.087	1.806	1.077
H10	-0.674	2.031	1.299
H11	1.020	-1.845	1.077
H12	2.096	-0.432	1.299
H13	-2.107	0.039	1.077
H14	-1.422	-1.599	1.299
H15	-1.087	1.806	-1.077
H16	0.674	2.031	-1.299
H17	-1.020	-1.845	-1.077
H18	-2.096	-0.432	-1.299
H19	2.107	0.039	-1.077
H20	1.422	-1.599	-1.299

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		2.6367	1.5200	1.5200	1.5200	2.5453	2.5453	2.5453	2.1216	2.1399	2.1216	2.1399	2.1216	2.1399	3.1905	3.3806	3.1905	3.3806	3.1905	3.3806
N2	2.6367		2.5453	2.5453	2.5453	1.5200	1.5200	1.5200	3.1905	3.3806	3.1905	3.3806	3.1905	3.3806	2.1216	2.1399	2.1216	2.1399	2.1216	2.1399
C3	1.5200	2.5453		2.4688	2.4688	1.5916	3.0054	2.8497	1.1040	1.1029	3.4081	2.7765	2.6145	3.4178	2.2418	2.2524	3.9239	3.5484	3.0757	3.9066
C4	1.5200	2.5453	2.4688		2.4688	3.0054	2.8497	1.5916	2.6145	3.4178	1.1040	1.1029	3.4081	2.7765	3.9239	3.5484	3.0757	3.9066	2.2418	2.2524
C5	1.5200	2.5453	2.4688	2.4688		2.8497	1.5916	3.0054	3.4081	2.7765	2.6145	3.4178	1.1040	1.1029	3.0757	3.9066	2.2418	2.2524	3.9239	3.5484
C6	2.5453	1.5200	1.5916	3.0054	2.8497		2.4688	2.4688	2.2418	2.2524	3.9239	3.5484	3.0757	3.9066	1.1040	1.1029	3.4081	2.7765	2.6145	3.4178
C7	2.5453	1.5200	3.0054	2.8497	1.5916	2.4688		2.4688	3.9239	3.5484	3.0757	3.9066	2.2418	2.2524	2.6145	3.4178	1.1040	1.1029	3.4081	2.7765
C8	2.5453	1.5200	2.8497	1.5916	3.0054	2.4688	2.4688		3.0757	3.9066	2.2418	2.2524	3.9239	3.5484	3.4081	2.7765	2.6145	3.4178	1.1040	1.1029
H9	2.1216	3.1905	1.1040	2.6145	3.4081	2.2418	3.9239	3.0757		1.7897	3.6508	2.4640	3.6508	4.2353	3.0607	2.4218	4.7332	4.5587	2.9664	4.1651
H10	2.1399	3.3806	1.1029	3.4178	2.7765	2.2524	3.5484	3.9066	1.7897		4.2353	3.7063	2.4640	3.7063	2.4218	2.9266	4.5587	3.8513	4.1651	4.9313
H11	2.1216	3.1905	3.4081	1.1040	2.6145	3.9239	3.0757	2.2418	3.6508	4.2353		1.7897	3.6508	2.4640	4.7332	4.5587	2.9664	4.1651	3.0607	2.4218
H12	2.1399	3.3806	2.7765	1.1029	3.4178	3.5484	3.9066	2.2524	2.4640	3.7063	1.7897		4.2353	3.7063	4.5587	3.8513	4.1651	4.9313	2.4218	2.9266
H13	2.1216	3.1905	2.6145	3.4081	1.1040	3.0757	2.2418	3.9239	3.6508	2.4640	3.6508	4.2353		1.7897	2.9664	4.1651	3.0607	2.4218	4.7332	4.5587
H14	2.1399	3.3806	3.4178	2.7765	1.1029	3.9066	2.2524	3.5484	4.2353	3.7063	2.4640	3.7063	1.7897		4.1651	4.9313	2.4218	2.9266	4.5587	3.8513
H15	3.1905	2.1216	2.2418	3.9239	3.0757	1.1040	2.6145	3.4081	3.0607	2.4218	4.7332	4.5587	2.9664	4.1651		1.7897	3.6508	2.4640	3.6508	4.2353
H16	3.3806	2.1399	2.2524	3.5484	3.9066	1.1029	3.4178	2.7765	2.4218	2.9266	4.5587	3.8513	4.1651	4.9313	1.7897		4.2353	3.7063	2.4640	3.7063
H17	3.1905	2.1216	3.9239	3.0757	2.2418	3.4081	1.1040	2.6145	4.7332	4.5587	2.9664	4.1651	3.0607	2.4218	3.6508	4.2353		1.7897	3.6508	2.4640
H18	3.3806	2.1399	3.5484	3.9066	2.2524	2.7765	1.1029	3.4178	4.5587	3.8513	4.1651	4.9313	2.4218	2.9266	2.4640	3.7063	1.7897		4.2353	3.7063
H19	3.1905	2.1216	3.0757	2.2418	3.9239	2.6145	3.4081	1.1040	2.9664	4.1651	3.0607	2.4218	4.7332	4.5587	3.6508	2.4640	3.6508	4.2353		1.7897
H20	3.3806	2.1399	3.9066	2.2524	3.5484	3.4178	2.7765	1.1029	4.1651	4.9313	2.4218	2.9266	4.5587	3.8513	4.2353	3.7063	2.4640	3.7063	1.7897

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.750	N1	C3	H9	106.834
N1	C3	H10	108.293	N1	C4	C8	109.750
N1	C4	H11	106.834	N1	C4	H12	108.293
N1	C5	C7	109.750	N1	C5	H13	106.834
N1	C5	H14	108.293	N2	C6	C3	109.750
N2	C6	H15	106.834	N2	C6	H16	108.293
N2	C7	C5	109.750	N2	C7	H17	106.834
N2	C7	H18	108.293	N2	C8	C4	109.750
N2	C8	H19	106.834	N2	C8	H20	108.293
C3	N1	C4	108.604	C3	N1	C5	108.604
C3	C6	H15	111.250	C3	C6	H16	112.149
C4	N1	C5	108.604	C4	C8	H19	111.250
C4	C8	H20	112.149	C5	C6	H15	91.097
C5	C6	H16	160.461	C6	N2	C7	108.604
C6	N2	C8	108.604	C6	C3	H9	111.250
C6	C3	H10	112.149	C7	N2	C8	108.604
C7	C5	H13	111.250	C7	C5	H14	112.149
C8	C4	H11	111.250	C8	C4	H12	112.149
H9	C3	H10	108.377	H11	C4	H12	108.377
H13	C5	H14	108.377	H15	C6	H16	108.377
H17	C7	H18	108.377	H19	C8	H20	108.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)