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 QCISD/3-21G*

	hartrees
Energy at 0K	-341.976932
Energy at 298.15K	-341.993840
Nuclear repulsion energy	416.575828

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3044	2926	0.00
2	A₁'	1559	1498	0.00
3	A₁'	1365	1312	0.00
4	A₁'	918	883	0.00
5	A₁'	767	737	0.00
6	A₁'	583	561	0.00
7	A₁"	3066	2947	0.00
8	A₁"	1303	1253	0.00
9	A₁"	1010	971	0.00
10	A₁"	71	68	0.00
11	A₂'	3089	2969	0.00
12	A₂'	1221	1173	0.00
13	A₂'	813	781	0.00
14	A₂"	3029	2911	95.98
15	A₂"	1547	1487	4.43
16	A₂"	1402	1348	0.00
17	A₂"	985	946	24.89
18	A₂"	684	657	59.67
19	E'	3098	2977	63.72
19	E'	3098	2977	63.72
20	E'	3036	2918	73.41
20	E'	3036	2918	73.41
21	E'	1549	1488	9.11
21	E'	1549	1488	9.11
22	E'	1363	1310	3.79
22	E'	1363	1310	3.79
23	E'	1347	1294	1.68
23	E'	1347	1294	1.68
24	E'	1049	1008	22.64
24	E'	1049	1008	22.64
25	E'	865	831	2.24
25	E'	865	831	2.24
26	E'	836	804	7.46
26	E'	836	804	7.46
27	E'	414	398	0.10
27	E'	414	398	0.10
28	E"	3071	2951	0.00
28	E"	3071	2951	0.00
29	E"	3026	2908	0.00
29	E"	3026	2908	0.00
30	E"	1537	1477	0.00
30	E"	1537	1477	0.00
31	E"	1370	1317	0.00
31	E"	1370	1317	0.00
32	E"	1353	1301	0.00
32	E"	1353	1301	0.00
33	E"	1202	1155	0.00
33	E"	1202	1155	0.00
34	E"	1010	971	0.00
34	E"	1010	971	0.00
35	E"	573	551	0.00
35	E"	573	551	0.00
36	E"	315	302	0.00
36	E"	315	302	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40241.1 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 38675.7 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/3-21G*

A	B	C
0.08495	0.08030	0.08030

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

Geometric Data calculated at QCISD/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	1.416	0.791
C4	1.226	-0.708	0.791
C5	-1.226	-0.708	0.791
C6	0.000	1.416	-0.791
C7	-1.226	-0.708	-0.791
C8	1.226	-0.708	-0.791
H9	0.893	1.917	1.191
H10	-0.893	1.917	1.191
H11	1.213	-1.732	1.191
H12	2.107	-0.185	1.191
H13	-2.107	-0.185	1.191
H14	-1.213	-1.732	1.191
H15	-0.893	1.917	-1.191
H16	0.893	1.917	-1.191
H17	-1.213	-1.732	-1.191
H18	-2.107	-0.185	-1.191
H19	2.107	-0.185	-1.191
H20	1.213	-1.732	-1.191

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		2.6322	1.5102	1.5102	1.5102	2.5387	2.5387	2.5387	2.1183	2.1183	2.1183	2.1183	2.1183	2.1183	3.2797	3.2797	3.2797	3.2797	3.2797	3.2797
N2	2.6322		2.5387	2.5387	2.5387	1.5102	1.5102	1.5102	3.2797	3.2797	3.2797	3.2797	3.2797	3.2797	2.1183	2.1183	2.1183	2.1183	2.1183	2.1183
C3	1.5102	2.5387		2.4526	2.4526	1.5821	2.9186	2.9186	1.0994	1.0994	3.3973	2.6756	2.6756	3.3973	2.2308	2.2308	3.9128	3.3056	3.3056	3.9128
C4	1.5102	2.5387	2.4526		2.4526	2.9186	2.9186	1.5821	2.6756	3.3973	1.0994	1.0994	3.3973	2.6756	3.9128	3.3056	3.3056	3.9128	2.2308	2.2308
C5	1.5102	2.5387	2.4526	2.4526		2.9186	1.5821	2.9186	3.3973	2.6756	2.6756	3.3973	1.0994	1.0994	3.3056	3.9128	2.2308	2.2308	3.9128	3.3056
C6	2.5387	1.5102	1.5821	2.9186	2.9186		2.4526	2.4526	2.2308	2.2308	3.9128	3.3056	3.3056	3.9128	1.0994	1.0994	3.3973	2.6756	2.6756	3.3973
C7	2.5387	1.5102	2.9186	2.9186	1.5821	2.4526		2.4526	3.9128	3.3056	3.3056	3.9128	2.2308	2.2308	2.6756	3.3973	1.0994	1.0994	3.3973	2.6756
C8	2.5387	1.5102	2.9186	1.5821	2.9186	2.4526	2.4526		3.3056	3.9128	2.2308	2.2308	3.9128	3.3056	3.3973	2.6756	2.6756	3.3973	1.0994	1.0994
H9	2.1183	3.2797	1.0994	2.6756	3.3973	2.2308	3.9128	3.3056		1.7870	3.6626	2.4261	3.6626	4.2131	2.9775	2.3816	4.8397	4.3689	3.3997	4.3689
H10	2.1183	3.2797	1.0994	3.3973	2.6756	2.2308	3.3056	3.9128	1.7870		4.2131	3.6626	2.4261	3.6626	2.3816	2.9775	4.3689	3.3997	4.3689	4.8397
H11	2.1183	3.2797	3.3973	1.0994	2.6756	3.9128	3.3056	2.2308	3.6626	4.2131		1.7870	3.6626	2.4261	4.8397	4.3689	3.3997	4.3689	2.9775	2.3816
H12	2.1183	3.2797	2.6756	1.0994	3.3973	3.3056	3.9128	2.2308	2.4261	3.6626	1.7870		4.2131	3.6626	4.3689	3.3997	4.3689	4.8397	2.3816	2.9775
H13	2.1183	3.2797	2.6756	3.3973	1.0994	3.3056	2.2308	3.9128	3.6626	2.4261	3.6626	4.2131		1.7870	3.3997	4.3689	2.9775	2.3816	4.8397	4.3689
H14	2.1183	3.2797	3.3973	2.6756	1.0994	3.9128	2.2308	3.3056	4.2131	3.6626	2.4261	3.6626	1.7870		4.3689	4.8397	2.3816	2.9775	4.3689	3.3997
H15	3.2797	2.1183	2.2308	3.9128	3.3056	1.0994	2.6756	3.3973	2.9775	2.3816	4.8397	4.3689	3.3997	4.3689		1.7870	3.6626	2.4261	3.6626	4.2131
H16	3.2797	2.1183	2.2308	3.3056	3.9128	1.0994	3.3973	2.6756	2.3816	2.9775	4.3689	3.3997	4.3689	4.8397	1.7870		4.2131	3.6626	2.4261	3.6626
H17	3.2797	2.1183	3.9128	3.3056	2.2308	3.3973	1.0994	2.6756	4.8397	4.3689	3.3997	4.3689	2.9775	2.3816	3.6626	4.2131		1.7870	3.6626	2.4261
H18	3.2797	2.1183	3.3056	3.9128	2.2308	2.6756	1.0994	3.3973	4.3689	3.3997	4.3689	4.8397	2.3816	2.9775	2.4261	3.6626	1.7870		4.2131	3.6626
H19	3.2797	2.1183	3.3056	2.2308	3.9128	2.6756	3.3973	1.0994	3.3997	4.3689	2.9775	2.3816	4.8397	4.3689	3.6626	2.4261	3.6626	4.2131		1.7870
H20	3.2797	2.1183	3.9128	2.2308	3.3056	3.3973	2.6756	1.0994	4.3689	4.8397	2.3816	2.9775	4.3689	3.3997	4.2131	3.6626	2.4261	3.6626	1.7870

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.345	N1	C3	H9	107.487
N1	C3	H10	107.487	N1	C4	C8	110.345
N1	C4	H11	107.487	N1	C4	H12	107.487
N1	C5	C7	110.345	N1	C5	H13	107.487
N1	C5	H14	107.487	N2	C6	C3	110.345
N2	C6	H15	107.487	N2	C6	H16	107.487
N2	C7	C5	110.345	N2	C7	H17	107.487
N2	C7	H18	107.487	N2	C8	C4	110.345
N2	C8	H19	107.487	N2	C8	H20	107.487
C3	N1	C4	108.584	C3	N1	C5	108.584
C3	C6	H15	111.322	C3	C6	H16	111.322
C4	N1	C5	108.583	C4	C8	H19	111.322
C4	C8	H20	111.322	C5	C6	H15	100.777
C5	C6	H16	150.450	C6	N2	C7	108.584
C6	N2	C8	108.584	C6	C3	H9	111.322
C6	C3	H10	111.322	C7	N2	C8	108.583
C7	C5	H13	111.322	C7	C5	H14	111.322
C8	C4	H11	111.322	C8	C4	H12	111.322
H9	C3	H10	108.721	H11	C4	H12	108.721
H13	C5	H14	108.721	H15	C6	H16	108.721
H17	C7	H18	108.721	H19	C8	H20	108.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-341.976932
Energy at 298.15K	-341.993840
HF Energy	-341.143634
Nuclear repulsion energy	416.575474

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2947	0.00
2	A₁	3044	2926	0.00
3	A₁	1559	1498	0.00
4	A₁	1365	1312	0.00
5	A₁	1304	1253	0.00
6	A₁	1010	971	0.00
7	A₁	919	883	0.00
8	A₁	767	737	0.00
9	A₁	583	561	0.00
10	A₁	71	68	0.00
11	A₂	3089	2969	0.00
12	A₂	3029	2911	95.98
13	A₂	1547	1487	4.43
14	A₂	1402	1348	0.00
15	A₂	1221	1173	0.00
16	A₂	984	946	24.90
17	A₂	813	781	0.00
18	A₂	684	657	59.64
19	E	3098	2977	63.73
19	E	3098	2977	63.73
20	E	3071	2951	0.00
20	E	3071	2951	0.00
21	E	3036	2918	73.42
21	E	3036	2918	73.42
22	E	3026	2908	0.00
22	E	3026	2908	0.00
23	E	1549	1488	9.11
23	E	1549	1488	9.11
24	E	1537	1477	0.00
24	E	1537	1477	0.00
25	E	1370	1317	0.00
25	E	1370	1317	0.00
26	E	1363	1310	3.78
26	E	1363	1310	3.78
27	E	1353	1301	0.00
27	E	1353	1301	0.00
28	E	1347	1294	1.68
28	E	1347	1294	1.68
29	E	1202	1155	0.00
29	E	1202	1155	0.00
30	E	1049	1008	22.62
30	E	1049	1008	22.62
31	E	1010	971	0.00
31	E	1010	971	0.00
32	E	865	831	2.25
32	E	865	831	2.25
33	E	836	804	7.45
33	E	836	804	7.45
34	E	573	551	0.00
34	E	573	551	0.00
35	E	414	398	0.10
35	E	414	398	0.10
36	E	315	302	0.00
36	E	315	302	0.00

Rotational Constants (cm^-1) from geometry optimized at QCISD/3-21G*

A	B	C
0.08495	0.08030	0.08030

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

Geometric Data calculated at QCISD/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	1.416	0.791
C4	1.226	-0.708	0.791
C5	-1.226	-0.708	0.791
C6	0.000	1.416	-0.791
C7	-1.226	-0.708	-0.791
C8	1.226	-0.708	-0.791
H9	0.893	1.917	1.191
H10	-0.894	1.916	1.190
H11	1.214	-1.732	1.191
H12	2.107	-0.184	1.190
H13	-2.107	-0.185	1.191
H14	-1.212	-1.733	1.190
H15	-0.893	1.917	-1.191
H16	0.894	1.916	-1.190
H17	-1.214	-1.732	-1.191
H18	-2.107	-0.184	-1.190
H19	2.107	-0.185	-1.191
H20	1.212	-1.733	-1.190

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		2.6323	1.5103	1.5103	1.5103	2.5387	2.5387	2.5387	2.1184	2.1183	2.1184	2.1183	2.1184	2.1183	3.2800	3.2793	3.2800	3.2793	3.2800	3.2793
N2	2.6323		2.5387	2.5387	2.5387	1.5103	1.5103	1.5103	3.2800	3.2793	3.2800	3.2793	3.2800	3.2793	2.1184	2.1183	2.1184	2.1183	2.1184	2.1183
C3	1.5103	2.5387		2.4526	2.4526	1.5820	2.9183	2.9189	1.0994	1.0994	3.3974	2.6754	2.6759	3.3973	2.2308	2.2308	3.9127	3.3047	3.3065	3.9128
C4	1.5103	2.5387	2.4526		2.4526	2.9183	2.9189	1.5820	2.6759	3.3973	1.0994	1.0994	3.3974	2.6754	3.9127	3.3047	3.3065	3.9128	2.2308	2.2308
C5	1.5103	2.5387	2.4526	2.4526		2.9189	1.5820	2.9183	3.3974	2.6754	2.6759	3.3973	1.0994	1.0994	3.3065	3.9128	2.2308	2.2308	3.9127	3.3047
C6	2.5387	1.5103	1.5820	2.9183	2.9189		2.4526	2.4526	2.2308	2.2308	3.9127	3.3047	3.3065	3.9128	1.0994	1.0994	3.3974	2.6754	2.6759	3.3973
C7	2.5387	1.5103	2.9183	2.9189	1.5820	2.4526		2.4526	3.9127	3.3047	3.3065	3.9128	2.2308	2.2308	2.6759	3.3973	1.0994	1.0994	3.3974	2.6754
C8	2.5387	1.5103	2.9189	1.5820	2.9183	2.4526	2.4526		3.3065	3.9128	2.2308	2.2308	3.9127	3.3047	3.3974	2.6754	2.6759	3.3973	1.0994	1.0994
H9	2.1184	3.2800	1.0994	2.6759	3.3974	2.2308	3.9127	3.3065		1.7870	3.6627	2.4262	3.6627	4.2131	2.9772	2.3816	4.8400	4.3681	3.4014	4.3696
H10	2.1183	3.2793	1.0994	3.3973	2.6754	2.2308	3.3047	3.9128	1.7870		4.2131	3.6626	2.4262	3.6626	2.3816	2.9777	4.3681	3.3981	4.3696	4.8393
H11	2.1184	3.2800	3.3974	1.0994	2.6759	3.9127	3.3065	2.2308	3.6627	4.2131		1.7870	3.6627	2.4262	4.8400	4.3681	3.4014	4.3696	2.9772	2.3816
H12	2.1183	3.2793	2.6754	1.0994	3.3973	3.3047	3.9128	2.2308	2.4262	3.6626	1.7870		4.2131	3.6626	4.3681	3.3981	4.3696	4.8393	2.3816	2.9777
H13	2.1184	3.2800	2.6759	3.3974	1.0994	3.3065	2.2308	3.9127	3.6627	2.4262	3.6627	4.2131		1.7870	3.4014	4.3696	2.9772	2.3816	4.8400	4.3681
H14	2.1183	3.2793	3.3973	2.6754	1.0994	3.9128	2.2308	3.3047	4.2131	3.6626	2.4262	3.6626	1.7870		4.3696	4.8393	2.3816	2.9777	4.3681	3.3981
H15	3.2800	2.1184	2.2308	3.9127	3.3065	1.0994	2.6759	3.3974	2.9772	2.3816	4.8400	4.3681	3.4014	4.3696		1.7870	3.6627	2.4262	3.6627	4.2131
H16	3.2793	2.1183	2.2308	3.3047	3.9128	1.0994	3.3973	2.6754	2.3816	2.9777	4.3681	3.3981	4.3696	4.8393	1.7870		4.2131	3.6626	2.4262	3.6626
H17	3.2800	2.1184	3.9127	3.3065	2.2308	3.3974	1.0994	2.6759	4.8400	4.3681	3.4014	4.3696	2.9772	2.3816	3.6627	4.2131		1.7870	3.6627	2.4262
H18	3.2793	2.1183	3.3047	3.9128	2.2308	2.6754	1.0994	3.3973	4.3681	3.3981	4.3696	4.8393	2.3816	2.9777	2.4262	3.6626	1.7870		4.2131	3.6626
H19	3.2800	2.1184	3.3065	2.2308	3.9127	2.6759	3.3974	1.0994	3.4014	4.3696	2.9772	2.3816	4.8400	4.3681	3.6627	2.4262	3.6627	4.2131		1.7870
H20	3.2793	2.1183	3.9128	2.2308	3.3047	3.3973	2.6754	1.0994	4.3696	4.8393	2.3816	2.9777	4.3681	3.3981	4.2131	3.6626	2.4262	3.6626	1.7870

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.347	N1	C3	H9	107.486
N1	C3	H10	107.483	N1	C4	C8	110.347
N1	C4	H11	107.486	N1	C4	H12	107.483
N1	C5	C7	110.347	N1	C5	H13	107.486
N1	C5	H14	107.483	N2	C6	C3	110.347
N2	C6	H15	107.486	N2	C6	H16	107.483
N2	C7	C5	110.347	N2	C7	H17	107.486
N2	C7	H18	107.483	N2	C8	C4	110.347
N2	C8	H19	107.486	N2	C8	H20	107.483
C3	N1	C4	108.581	C3	N1	C5	108.581
C3	C6	H15	111.325	C3	C6	H16	111.324
C4	N1	C5	108.581	C4	C8	H19	111.325
C4	C8	H20	111.324	C5	C6	H15	100.813
C5	C6	H16	150.416	C6	N2	C7	108.581
C6	N2	C8	108.581	C6	C3	H9	111.325
C6	C3	H10	111.324	C7	N2	C8	108.581
C7	C5	H13	111.325	C7	C5	H14	111.324
C8	C4	H11	111.325	C8	C4	H12	111.324
H9	C3	H10	108.719	H11	C4	H12	108.719
H13	C5	H14	108.719	H15	C6	H16	108.719
H17	C7	H18	108.719	H19	C8	H20	108.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)