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 HF/6-31G*

	hartrees
Energy at 0K	-343.052056
Energy at 298.15K	-343.069707
HF Energy	-343.052056
Nuclear repulsion energy	427.352231

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3238	2910	0.00
2	A₁'	1672	1502	0.00
3	A₁'	1520	1365	0.00
4	A₁'	1062	954	0.00
5	A₁'	879	789	0.00
6	A₁'	654	588	0.00
7	A₁"	3241	2912	0.00
8	A₁"	1387	1246	0.00
9	A₁"	1131	1016	0.00
10	A₁"	80	72	0.00
11	A₂'	3265	2934	0.00
12	A₂'	1301	1169	0.00
13	A₂'	877	788	0.00
14	A₂"	3218	2892	142.92
15	A₂"	1656	1488	2.73
16	A₂"	1536	1380	10.43
17	A₂"	1078	968	34.04
18	A₂"	850	763	78.54
19	E'	3277	2944	131.50
19	E'	3277	2944	131.50
20	E'	3225	2898	119.48
20	E'	3225	2898	119.48
21	E'	1653	1485	3.73
21	E'	1653	1485	3.73
22	E'	1492	1341	14.77
22	E'	1492	1341	14.77
23	E'	1467	1318	2.44
23	E'	1467	1318	2.44
24	E'	1201	1079	52.64
24	E'	1201	1079	52.64
25	E'	974	875	7.00
25	E'	974	875	7.00
26	E'	904	812	4.80
26	E'	904	812	4.80
27	E'	463	416	0.04
27	E'	463	416	0.04
28	E"	3248	2918	0.00
28	E"	3248	2918	0.00
29	E"	3211	2885	0.00
29	E"	3211	2885	0.00
30	E"	1638	1472	0.00
30	E"	1638	1472	0.00
31	E"	1494	1342	0.00
31	E"	1494	1342	0.00
32	E"	1454	1306	0.00
32	E"	1454	1306	0.00
33	E"	1338	1202	0.00
33	E"	1338	1202	0.00
34	E"	1144	1028	0.00
34	E"	1144	1028	0.00
35	E"	644	578	0.00
35	E"	644	578	0.00
36	E"	362	326	0.00
36	E"	362	326	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43509.7 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 39093.5 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 HF/6-31G*

A	B	C
0.08982	0.08452	0.08452

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

Geometric Data calculated at HF/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.273
N2	0.000	0.000	-1.273
C3	0.000	1.373	0.778
C4	1.189	-0.686	0.778
C5	-1.189	-0.686	0.778
C6	0.000	1.373	-0.778
C7	-1.189	-0.686	-0.778
C8	1.189	-0.686	-0.778
H9	0.872	1.880	1.175
H10	-0.872	1.880	1.175
H11	1.192	-1.696	1.175
H12	2.065	-0.185	1.175
H13	-2.065	-0.185	1.175
H14	-1.192	-1.696	1.175
H15	-0.872	1.880	-1.175
H16	0.872	1.880	-1.175
H17	-1.192	-1.696	-1.175
H18	-2.065	-0.185	-1.175
H19	2.065	-0.185	-1.175
H20	1.192	-1.696	-1.175

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		2.5453	1.4593	1.4593	1.4593	2.4676	2.4676	2.4676	2.0752	2.0752	2.0752	2.0752	2.0752	2.0752	3.2078	3.2078	3.2078	3.2078	3.2078	3.2078
N2	2.5453		2.4676	2.4676	2.4676	1.4593	1.4593	1.4593	3.2078	3.2078	3.2078	3.2078	3.2078	3.2078	2.0752	2.0752	2.0752	2.0752	2.0752	2.0752
C3	1.4593	2.4676		2.3779	2.3779	1.5556	2.8415	2.8415	1.0848	1.0848	3.3160	2.6167	2.6167	3.3160	2.1985	2.1985	3.8279	3.2410	3.2410	3.8279
C4	1.4593	2.4676	2.3779		2.3779	2.8415	2.8415	1.5556	2.6167	3.3160	1.0848	1.0848	3.3160	2.6167	3.8279	3.2410	3.2410	3.8279	2.1985	2.1985
C5	1.4593	2.4676	2.3779	2.3779		2.8415	1.5556	2.8415	3.3160	2.6167	2.6167	3.3160	1.0848	1.0848	3.2410	3.8279	2.1985	2.1985	3.8279	3.2410
C6	2.4676	1.4593	1.5556	2.8415	2.8415		2.3779	2.3779	2.1985	2.1985	3.8279	3.2410	3.2410	3.8279	1.0848	1.0848	3.3160	2.6167	2.6167	3.3160
C7	2.4676	1.4593	2.8415	2.8415	1.5556	2.3779		2.3779	3.8279	3.2410	3.2410	3.8279	2.1985	2.1985	2.6167	3.3160	1.0848	1.0848	3.3160	2.6167
C8	2.4676	1.4593	2.8415	1.5556	2.8415	2.3779	2.3779		3.2410	3.8279	2.1985	2.1985	3.8279	3.2410	3.3160	2.6167	2.6167	3.3160	1.0848	1.0848
H9	2.0752	3.2078	1.0848	2.6167	3.3160	2.1985	3.8279	3.2410		1.7447	3.5905	2.3847	3.5905	4.1294	2.9275	2.3508	4.7516	4.2916	3.3486	4.2916
H10	2.0752	3.2078	1.0848	3.3160	2.6167	2.1985	3.2410	3.8279	1.7447		4.1294	3.5905	2.3847	3.5905	2.3508	2.9275	4.2916	3.3486	4.2916	4.7516
H11	2.0752	3.2078	3.3160	1.0848	2.6167	3.8279	3.2410	2.1985	3.5905	4.1294		1.7447	3.5905	2.3847	4.7516	4.2916	3.3486	4.2916	2.9275	2.3508
H12	2.0752	3.2078	2.6167	1.0848	3.3160	3.2410	3.8279	2.1985	2.3847	3.5905	1.7447		4.1294	3.5905	4.2916	3.3486	4.2916	4.7516	2.3508	2.9275
H13	2.0752	3.2078	2.6167	3.3160	1.0848	3.2410	2.1985	3.8279	3.5905	2.3847	3.5905	4.1294		1.7447	3.3486	4.2916	2.9275	2.3508	4.7516	4.2916
H14	2.0752	3.2078	3.3160	2.6167	1.0848	3.8279	2.1985	3.2410	4.1294	3.5905	2.3847	3.5905	1.7447		4.2916	4.7516	2.3508	2.9275	4.2916	3.3486
H15	3.2078	2.0752	2.1985	3.8279	3.2410	1.0848	2.6167	3.3160	2.9275	2.3508	4.7516	4.2916	3.3486	4.2916		1.7447	3.5905	2.3847	3.5905	4.1294
H16	3.2078	2.0752	2.1985	3.2410	3.8279	1.0848	3.3160	2.6167	2.3508	2.9275	4.2916	3.3486	4.2916	4.7516	1.7447		4.1294	3.5905	2.3847	3.5905
H17	3.2078	2.0752	3.8279	3.2410	2.1985	3.3160	1.0848	2.6167	4.7516	4.2916	3.3486	4.2916	2.9275	2.3508	3.5905	4.1294		1.7447	3.5905	2.3847
H18	3.2078	2.0752	3.2410	3.8279	2.1985	2.6167	1.0848	3.3160	4.2916	3.3486	4.2916	4.7516	2.3508	2.9275	2.3847	3.5905	1.7447		4.1294	3.5905
H19	3.2078	2.0752	3.2410	2.1985	3.8279	2.6167	3.3160	1.0848	3.3486	4.2916	2.9275	2.3508	4.7516	4.2916	3.5905	2.3847	3.5905	4.1294		1.7447
H20	3.2078	2.0752	3.8279	2.1985	3.2410	3.3160	2.6167	1.0848	4.2916	4.7516	2.3508	2.9275	4.2916	3.3486	4.1294	3.5905	2.3847	3.5905	1.7447

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.821	N1	C3	H9	108.416
N1	C3	H10	108.416	N1	C4	C8	109.821
N1	C4	H11	108.416	N1	C4	H12	108.416
N1	C5	C7	109.821	N1	C5	H13	108.416
N1	C5	H14	108.416	N2	C6	C3	109.821
N2	C6	H15	108.416	N2	C6	H16	108.416
N2	C7	C5	109.821	N2	C7	H17	108.416
N2	C7	H18	108.416	N2	C8	C4	109.821
N2	C8	H19	108.416	N2	C8	H20	108.416
C3	N1	C4	109.119	C3	N1	C5	109.119
C3	C6	H15	111.502	C3	C6	H16	111.502
C4	N1	C5	109.119	C4	C8	H19	111.502
C4	C8	H20	111.502	C5	C6	H15	101.730
C5	C6	H16	151.194	C6	N2	C7	109.119
C6	N2	C8	109.119	C6	C3	H9	111.502
C6	C3	H10	111.502	C7	N2	C8	109.119
C7	C5	H13	111.502	C7	C5	H14	111.502
C8	C4	H11	111.502	C8	C4	H12	111.502
H9	C3	H10	107.061	H11	C4	H12	107.061
H13	C5	H14	107.061	H15	C6	H16	107.061
H17	C7	H18	107.061	H19	C8	H20	107.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.538
2	N	-0.538
3	C	-0.168
4	C	-0.168
5	C	-0.168
6	C	-0.168
7	C	-0.168
8	C	-0.168
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.173
14	H	0.173
15	H	0.173
16	H	0.173
17	H	0.173
18	H	0.173
19	H	0.173
20	H	0.173

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.712	0.000	0.000
y	0.000	-46.712	0.000
z	0.000	0.000	-58.664

Traceless
	x	y	z
x	5.976	0.000	0.000
y	0.000	5.976	0.000
z	0.000	0.000	-11.952

Polar
3z²-r²	-23.903
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.196	0.000	0.000
y	0.000	10.196	0.000
z	0.000	0.000	8.746

<r²> (average value of r²) Å²

<r²>	212.113
(<r²>)^1/2	14.564

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-343.052056
Energy at 298.15K	-343.069707
HF Energy	-343.052056
Nuclear repulsion energy	427.352464

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	2912	0.00
2	A₁	3238	2910	0.00
3	A₁	1672	1502	0.00
4	A₁	1520	1365	0.00
5	A₁	1387	1246	0.00
6	A₁	1131	1016	0.00
7	A₁	1062	954	0.00
8	A₁	879	789	0.00
9	A₁	654	588	0.00
10	A₁	80	72	0.00
11	A₂	3265	2934	0.00
12	A₂	3218	2892	142.92
13	A₂	1656	1488	2.73
14	A₂	1536	1380	10.43
15	A₂	1301	1169	0.00
16	A₂	1078	968	34.04
17	A₂	877	788	0.00
18	A₂	850	763	78.56
19	E	3277	2944	131.51
19	E	3277	2944	131.51
20	E	3248	2918	0.00
20	E	3248	2918	0.00
21	E	3225	2898	119.49
21	E	3225	2898	119.49
22	E	3211	2885	0.00
22	E	3211	2885	0.00
23	E	1653	1485	3.73
23	E	1653	1485	3.73
24	E	1638	1472	0.00
24	E	1638	1472	0.00
25	E	1494	1342	0.00
25	E	1494	1342	0.00
26	E	1492	1341	14.79
26	E	1492	1341	14.79
27	E	1467	1318	2.43
27	E	1467	1318	2.43
28	E	1454	1306	0.00
28	E	1454	1306	0.00
29	E	1338	1202	0.00
29	E	1338	1202	0.00
30	E	1201	1079	52.66
30	E	1201	1079	52.66
31	E	1144	1028	0.00
31	E	1144	1028	0.00
32	E	974	875	7.00
32	E	974	875	7.00
33	E	904	812	4.80
33	E	904	812	4.80
34	E	644	578	0.00
34	E	644	578	0.00
35	E	463	416	0.04
35	E	463	416	0.04
36	E	362	326	0.00
36	E	362	326	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43509.6 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 39093.4 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 HF/6-31G*

A	B	C
0.08982	0.08452	0.08452

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

Geometric Data calculated at HF/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.273
N2	0.000	0.000	-1.273
C3	0.000	1.373	0.778
C4	1.189	-0.687	0.778
C5	-1.189	-0.686	0.778
C6	-0.000	1.373	-0.778
C7	-1.189	-0.687	-0.778
C8	1.189	-0.686	-0.778
H9	0.873	1.880	1.175
H10	-0.872	1.881	1.176
H11	1.192	-1.696	1.175
H12	2.065	-0.185	1.176
H13	-2.065	-0.184	1.175
H14	-1.193	-1.695	1.176
H15	-0.873	1.880	-1.175
H16	0.872	1.881	-1.176
H17	-1.192	-1.696	-1.175
H18	-2.065	-0.185	-1.176
H19	2.065	-0.184	-1.175
H20	1.193	-1.695	-1.176

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		2.5453	1.4593	1.4593	1.4593	2.4676	2.4676	2.4676	2.0753	2.0752	2.0753	2.0752	2.0753	2.0752	3.2076	3.2079	3.2076	3.2079	3.2076	3.2079
N2	2.5453		2.4676	2.4676	2.4676	1.4593	1.4593	1.4593	3.2076	3.2079	3.2076	3.2079	3.2076	3.2079	2.0753	2.0752	2.0753	2.0752	2.0753	2.0752
C3	1.4593	2.4676		2.3779	2.3779	1.5556	2.8417	2.8413	1.0848	1.0848	3.3160	2.6168	2.6166	3.3160	2.1986	2.1985	3.8280	3.2414	3.2406	3.8278
C4	1.4593	2.4676	2.3779		2.3779	2.8417	2.8413	1.5556	2.6166	3.3160	1.0848	1.0848	3.3160	2.6168	3.8280	3.2414	3.2406	3.8278	2.1986	2.1985
C5	1.4593	2.4676	2.3779	2.3779		2.8413	1.5556	2.8417	3.3160	2.6168	2.6166	3.3160	1.0848	1.0848	3.2406	3.8278	2.1986	2.1985	3.8280	3.2414
C6	2.4676	1.4593	1.5556	2.8417	2.8413		2.3779	2.3779	2.1986	2.1985	3.8280	3.2414	3.2406	3.8278	1.0848	1.0848	3.3160	2.6168	2.6166	3.3160
C7	2.4676	1.4593	2.8417	2.8413	1.5556	2.3779		2.3779	3.8280	3.2414	3.2406	3.8278	2.1986	2.1985	2.6166	3.3160	1.0848	1.0848	3.3160	2.6168
C8	2.4676	1.4593	2.8413	1.5556	2.8417	2.3779	2.3779		3.2406	3.8278	2.1986	2.1985	3.8280	3.2414	3.3160	2.6168	2.6166	3.3160	1.0848	1.0848
H9	2.0753	3.2076	1.0848	2.6166	3.3160	2.1986	3.8280	3.2406		1.7447	3.5905	2.3847	3.5905	4.1294	2.9276	2.3507	4.7515	4.2919	3.3478	4.2912
H10	2.0752	3.2079	1.0848	3.3160	2.6168	2.1985	3.2414	3.8278	1.7447		4.1294	3.5905	2.3847	3.5905	2.3507	2.9272	4.2919	3.3493	4.2912	4.7518
H11	2.0753	3.2076	3.3160	1.0848	2.6166	3.8280	3.2406	2.1986	3.5905	4.1294		1.7447	3.5905	2.3847	4.7515	4.2919	3.3478	4.2912	2.9276	2.3507
H12	2.0752	3.2079	2.6168	1.0848	3.3160	3.2414	3.8278	2.1985	2.3847	3.5905	1.7447		4.1294	3.5905	4.2919	3.3493	4.2912	4.7518	2.3507	2.9272
H13	2.0753	3.2076	2.6166	3.3160	1.0848	3.2406	2.1986	3.8280	3.5905	2.3847	3.5905	4.1294		1.7447	3.3478	4.2912	2.9276	2.3507	4.7515	4.2919
H14	2.0752	3.2079	3.3160	2.6168	1.0848	3.8278	2.1985	3.2414	4.1294	3.5905	2.3847	3.5905	1.7447		4.2912	4.7518	2.3507	2.9272	4.2919	3.3493
H15	3.2076	2.0753	2.1986	3.8280	3.2406	1.0848	2.6166	3.3160	2.9276	2.3507	4.7515	4.2919	3.3478	4.2912		1.7447	3.5905	2.3847	3.5905	4.1294
H16	3.2079	2.0752	2.1985	3.2414	3.8278	1.0848	3.3160	2.6168	2.3507	2.9272	4.2919	3.3493	4.2912	4.7518	1.7447		4.1294	3.5905	2.3847	3.5905
H17	3.2076	2.0753	3.8280	3.2406	2.1986	3.3160	1.0848	2.6166	4.7515	4.2919	3.3478	4.2912	2.9276	2.3507	3.5905	4.1294		1.7447	3.5905	2.3847
H18	3.2079	2.0752	3.2414	3.8278	2.1985	2.6168	1.0848	3.3160	4.2919	3.3493	4.2912	4.7518	2.3507	2.9272	2.3847	3.5905	1.7447		4.1294	3.5905
H19	3.2076	2.0753	3.2406	2.1986	3.8280	2.6166	3.3160	1.0848	3.3478	4.2912	2.9276	2.3507	4.7515	4.2919	3.5905	2.3847	3.5905	4.1294		1.7447
H20	3.2079	2.0752	3.8278	2.1985	3.2414	3.3160	2.6168	1.0848	4.2912	4.7518	2.3507	2.9272	4.2919	3.3493	4.1294	3.5905	2.3847	3.5905	1.7447

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.821	N1	C3	H9	108.420
N1	C3	H10	108.418	N1	C4	C8	109.821
N1	C4	H11	108.420	N1	C4	H12	108.418
N1	C5	C7	109.821	N1	C5	H13	108.420
N1	C5	H14	108.418	N2	C6	C3	109.821
N2	C6	H15	108.420	N2	C6	H16	108.418
N2	C7	C5	109.821	N2	C7	H17	108.420
N2	C7	H18	108.418	N2	C8	C4	109.821
N2	C8	H19	108.420	N2	C8	H20	108.418
C3	N1	C4	109.120	C3	N1	C5	109.120
C3	C6	H15	111.502	C3	C6	H16	111.496
C4	N1	C5	109.120	C4	C8	H19	111.502
C4	C8	H20	111.496	C5	C6	H15	101.712
C5	C6	H16	151.210	C6	N2	C7	109.120
C6	N2	C8	109.120	C6	C3	H9	111.502
C6	C3	H10	111.496	C7	N2	C8	109.120
C7	C5	H13	111.502	C7	C5	H14	111.496
C8	C4	H11	111.502	C8	C4	H12	111.496
H9	C3	H10	107.064	H11	C4	H12	107.064
H13	C5	H14	107.064	H15	C6	H16	107.064
H17	C7	H18	107.064	H19	C8	H20	107.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.538
2	N	-0.538
3	C	-0.168
4	C	-0.168
5	C	-0.168
6	C	-0.168
7	C	-0.168
8	C	-0.168
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.173
14	H	0.173
15	H	0.173
16	H	0.173
17	H	0.173
18	H	0.173
19	H	0.173
20	H	0.173

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.712	0.000	0.000
y	0.000	-46.712	0.000
z	0.000	0.000	-58.664

Traceless
	x	y	z
x	5.976	0.000	0.000
y	0.000	5.976	0.000
z	0.000	0.000	-11.953

Polar
3z²-r²	-23.906
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.196	0.000	0.000
y	0.000	10.196	0.000
z	0.000	0.000	8.746

<r²> (average value of r²) Å²

<r²>	212.113
(<r²>)^1/2	14.564

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HF/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: HF/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)