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 HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.169227
Energy at 298.15K	-343.186870
Nuclear repulsion energy	428.033644

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3192	2906	0.00
2	A₁'	1648	1501	0.00
3	A₁'	1497	1363	0.00
4	A₁'	1052	957	0.00
5	A₁'	873	795	0.00
6	A₁'	652	594	0.00
7	A₁"	3191	2905	0.00
8	A₁"	1371	1248	0.00
9	A₁"	1119	1018	0.00
10	A₁"	64	58	0.00
11	A₂'	3217	2929	0.00
12	A₂'	1287	1172	0.00
13	A₂'	870	792	0.00
14	A₂"	3173	2888	118.16
15	A₂"	1634	1487	6.08
16	A₂"	1516	1381	7.69
17	A₂"	1075	979	31.99
18	A₂"	844	769	68.49
19	E'	3229	2939	136.25
19	E'	3229	2939	136.24
20	E'	3180	2895	132.19
20	E'	3180	2895	132.20
21	E'	1629	1483	4.98
21	E'	1629	1483	4.98
22	E'	1475	1343	18.91
22	E'	1475	1343	18.92
23	E'	1447	1317	1.30
23	E'	1447	1317	1.30
24	E'	1187	1080	54.43
24	E'	1187	1080	54.42
25	E'	964	877	7.00
25	E'	964	877	7.00
26	E'	898	817	5.09
26	E'	898	817	5.09
27	E'	459	418	0.09
27	E'	459	418	0.09
28	E"	3197	2911	0.00
28	E"	3197	2911	0.00
29	E"	3165	2882	0.00
29	E"	3165	2882	0.00
30	E"	1616	1471	0.00
30	E"	1616	1471	0.00
31	E"	1475	1343	0.00
31	E"	1475	1343	0.00
32	E"	1437	1308	0.00
32	E"	1437	1308	0.00
33	E"	1326	1207	0.00
33	E"	1326	1207	0.00
34	E"	1134	1032	0.00
34	E"	1134	1032	0.00
35	E"	638	581	0.00
35	E"	638	581	0.00
36	E"	356	324	0.00
36	E"	356	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42948.1 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 39099.9 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/aug-cc-pVTZ

A	B	C
0.09004	0.08481	0.08481

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.270
N2	0.000	0.000	-1.270
C3	0.000	1.371	0.777
C4	1.187	-0.685	0.777
C5	-1.187	-0.685	0.777
C6	0.000	1.371	-0.777
C7	-1.187	-0.685	-0.777
C8	1.187	-0.685	-0.777
H9	0.871	1.879	1.171
H10	-0.871	1.879	1.171
H11	1.192	-1.694	1.171
H12	2.063	-0.185	1.171
H13	-2.063	-0.185	1.171
H14	-1.192	-1.694	1.171
H15	-0.871	1.879	-1.171
H16	0.871	1.879	-1.171
H17	-1.192	-1.694	-1.171
H18	-2.063	-0.185	-1.171
H19	2.063	-0.185	-1.171
H20	1.192	-1.694	-1.171

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		2.5391	1.4568	1.4568	1.4568	2.4631	2.4631	2.4631	2.0737	2.0737	2.0737	2.0737	2.0737	2.0737	3.2009	3.2009	3.2009	3.2009	3.2009	3.2009
N2	2.5391		2.4631	2.4631	2.4631	1.4568	1.4568	1.4568	3.2009	3.2009	3.2009	3.2009	3.2009	3.2009	2.0737	2.0737	2.0737	2.0737	2.0737	2.0737
C3	1.4568	2.4631		2.3746	2.3746	1.5535	2.8376	2.8376	1.0829	1.0829	3.3122	2.6139	2.6139	3.3122	2.1932	2.1932	3.8220	3.2357	3.2357	3.8220
C4	1.4568	2.4631	2.3746		2.3746	2.8376	2.8376	1.5535	2.6139	3.3122	1.0829	1.0829	3.3122	2.6139	3.8220	3.2357	3.2357	3.8220	2.1932	2.1932
C5	1.4568	2.4631	2.3746	2.3746		2.8376	1.5535	2.8376	3.3122	2.6139	2.6139	3.3122	1.0829	1.0829	3.2357	3.8220	2.1932	2.1932	3.8220	3.2357
C6	2.4631	1.4568	1.5535	2.8376	2.8376		2.3746	2.3746	2.1932	2.1932	3.8220	3.2357	3.2357	3.8220	1.0829	1.0829	3.3122	2.6139	2.6139	3.3122
C7	2.4631	1.4568	2.8376	2.8376	1.5535	2.3746		2.3746	3.8220	3.2357	3.2357	3.8220	2.1932	2.1932	2.6139	3.3122	1.0829	1.0829	3.3122	2.6139
C8	2.4631	1.4568	2.8376	1.5535	2.8376	2.3746	2.3746		3.2357	3.8220	2.1932	2.1932	3.8220	3.2357	3.3122	2.6139	2.6139	3.3122	1.0829	1.0829
H9	2.0737	3.2009	1.0829	2.6139	3.3122	2.1932	3.8220	3.2357		1.7427	3.5876	2.3834	3.5876	4.1261	2.9189	2.3415	4.7442	4.2842	3.3412	4.2842
H10	2.0737	3.2009	1.0829	3.3122	2.6139	2.1932	3.2357	3.8220	1.7427		4.1261	3.5876	2.3834	3.5876	2.3415	2.9189	4.2842	3.3412	4.2842	4.7442
H11	2.0737	3.2009	3.3122	1.0829	2.6139	3.8220	3.2357	2.1932	3.5876	4.1261		1.7427	3.5876	2.3834	4.7442	4.2842	3.3412	4.2842	2.9189	2.3415
H12	2.0737	3.2009	2.6139	1.0829	3.3122	3.2357	3.8220	2.1932	2.3834	3.5876	1.7427		4.1261	3.5876	4.2842	3.3412	4.2842	4.7442	2.3415	2.9189
H13	2.0737	3.2009	2.6139	3.3122	1.0829	3.2357	2.1932	3.8220	3.5876	2.3834	3.5876	4.1261		1.7427	3.3412	4.2842	2.9189	2.3415	4.7442	4.2842
H14	2.0737	3.2009	3.3122	2.6139	1.0829	3.8220	2.1932	3.2357	4.1261	3.5876	2.3834	3.5876	1.7427		4.2842	4.7442	2.3415	2.9189	4.2842	3.3412
H15	3.2009	2.0737	2.1932	3.8220	3.2357	1.0829	2.6139	3.3122	2.9189	2.3415	4.7442	4.2842	3.3412	4.2842		1.7427	3.5876	2.3834	3.5876	4.1261
H16	3.2009	2.0737	2.1932	3.2357	3.8220	1.0829	3.3122	2.6139	2.3415	2.9189	4.2842	3.3412	4.2842	4.7442	1.7427		4.1261	3.5876	2.3834	3.5876
H17	3.2009	2.0737	3.8220	3.2357	2.1932	3.3122	1.0829	2.6139	4.7442	4.2842	3.3412	4.2842	2.9189	2.3415	3.5876	4.1261		1.7427	3.5876	2.3834
H18	3.2009	2.0737	3.2357	3.8220	2.1932	2.6139	1.0829	3.3122	4.2842	3.3412	4.2842	4.7442	2.3415	2.9189	2.3834	3.5876	1.7427		4.1261	3.5876
H19	3.2009	2.0737	3.2357	2.1932	3.8220	2.6139	3.3122	1.0829	3.3412	4.2842	2.9189	2.3415	4.7442	4.2842	3.5876	2.3834	3.5876	4.1261		1.7427
H20	3.2009	2.0737	3.8220	2.1932	3.2357	3.3122	2.6139	1.0829	4.2842	4.7442	2.3415	2.9189	4.2842	3.3412	4.1261	3.5876	2.3834	3.5876	1.7427

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.772	N1	C3	H9	108.573
N1	C3	H10	108.573	N1	C4	C8	109.772
N1	C4	H11	108.573	N1	C4	H12	108.573
N1	C5	C7	109.772	N1	C5	H13	108.573
N1	C5	H14	108.573	N2	C6	C3	109.772
N2	C6	H15	108.573	N2	C6	H16	108.573
N2	C7	C5	109.772	N2	C7	H17	108.573
N2	C7	H18	108.573	N2	C8	C4	109.772
N2	C8	H19	108.573	N2	C8	H20	108.573
C3	N1	C4	109.169	C3	N1	C5	109.169
C3	C6	H15	111.336	C3	C6	H16	111.336
C4	N1	C5	109.169	C4	C8	H19	111.336
C4	C8	H20	111.336	C5	C6	H15	101.690
C5	C6	H16	151.156	C6	N2	C7	109.169
C6	N2	C8	109.169	C6	C3	H9	111.336
C6	C3	H10	111.336	C7	N2	C8	109.169
C7	C5	H13	111.336	C7	C5	H14	111.336
C8	C4	H11	111.336	C8	C4	H12	111.336
H9	C3	H10	107.147	H11	C4	H12	107.147
H13	C5	H14	107.147	H15	C6	H16	107.147
H17	C7	H18	107.147	H19	C8	H20	107.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.363
2	N	-0.363
3	C	-0.428
4	C	-0.426
5	C	-0.426
6	C	-0.428
7	C	-0.426
8	C	-0.426
9	H	0.275
10	H	0.275
11	H	0.276
12	H	0.271
13	H	0.271
14	H	0.276
15	H	0.275
16	H	0.275
17	H	0.276
18	H	0.271
19	H	0.271
20	H	0.276

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	-47.047	0.000	0.000
y	0.000	-47.046	0.000
z	0.000	0.000	-58.529

Traceless
	x	y	z
x	5.741	0.000	0.000
y	0.000	5.742	0.000
z	0.000	0.000	-11.483

Polar
3z²-r²	-22.966
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	11.473	0.000	0.000
y	0.000	11.473	0.000
z	0.000	0.000	10.828

<r²> (average value of r²) Å²

<r²>	211.656
(<r²>)^1/2	14.548

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.169231
Energy at 298.15K	-343.186875
HF Energy	-343.169231
Nuclear repulsion energy	428.030036

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	2906	0.00
2	A₁	3190	2905	0.00
3	A₁	1648	1501	0.00
4	A₁	1497	1363	0.00
5	A₁	1371	1248	0.00
6	A₁	1119	1018	0.00
7	A₁	1052	957	0.00
8	A₁	873	795	0.00
9	A₁	652	594	0.00
10	A₁	64	58	0.00
11	A₂	3217	2929	0.00
12	A₂	3173	2888	118.13
13	A₂	1634	1487	6.10
14	A₂	1516	1381	7.66
15	A₂	1287	1172	0.00
16	A₂	1075	979	31.98
17	A₂	870	792	0.00
18	A₂	845	769	68.51
19	E	3229	2939	136.25
19	E	3229	2939	136.25
20	E	3197	2911	0.00
20	E	3197	2911	0.00
21	E	3179	2895	132.19
21	E	3179	2895	132.19
22	E	3165	2882	0.00
22	E	3165	2882	0.00
23	E	1629	1483	4.97
23	E	1629	1483	4.97
24	E	1616	1471	0.00
24	E	1616	1471	0.00
25	E	1475	1343	18.92
25	E	1475	1343	18.92
26	E	1475	1342	0.00
26	E	1475	1342	0.00
27	E	1447	1317	1.29
27	E	1447	1317	1.29
28	E	1437	1308	0.00
28	E	1437	1308	0.00
29	E	1325	1207	0.00
29	E	1325	1207	0.00
30	E	1187	1080	54.43
30	E	1187	1080	54.43
31	E	1134	1032	0.00
31	E	1134	1032	0.00
32	E	964	877	7.00
32	E	964	877	7.00
33	E	898	817	5.10
33	E	898	817	5.10
34	E	638	581	0.00
34	E	638	581	0.00
35	E	459	418	0.09
35	E	459	418	0.09
36	E	355	324	0.00
36	E	355	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42947.2 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 39099.1 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 HF/aug-cc-pVTZ

A	B	C
0.09004	0.08481	0.08481

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.270
N2	0.000	0.000	-1.270
C3	-0.000	1.371	0.777
C4	1.187	-0.685	0.777
C5	-1.187	-0.686	0.777
C6	0.000	1.371	-0.777
C7	-1.187	-0.685	-0.777
C8	1.187	-0.686	-0.777
H9	0.871	1.879	1.171
H10	-0.872	1.879	1.171
H11	1.192	-1.694	1.171
H12	2.063	-0.185	1.171
H13	-2.063	-0.185	1.171
H14	-1.192	-1.694	1.171
H15	-0.871	1.879	-1.171
H16	0.872	1.879	-1.171
H17	-1.192	-1.694	-1.171
H18	-2.063	-0.185	-1.171
H19	2.063	-0.185	-1.171
H20	1.192	-1.694	-1.171

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		2.5392	1.4568	1.4568	1.4568	2.4632	2.4632	2.4632	2.0738	2.0737	2.0738	2.0737	2.0738	2.0737	3.2010	3.2008	3.2010	3.2008	3.2010	3.2008
N2	2.5392		2.4632	2.4632	2.4632	1.4568	1.4568	1.4568	3.2010	3.2008	3.2010	3.2008	3.2010	3.2008	2.0738	2.0737	2.0738	2.0737	2.0738	2.0737
C3	1.4568	2.4632		2.3746	2.3746	1.5535	2.8375	2.8377	1.0829	1.0829	3.3122	2.6138	2.6140	3.3122	2.1933	2.1932	3.8221	3.2355	3.2360	3.8220
C4	1.4568	2.4632	2.3746		2.3746	2.8375	2.8377	1.5535	2.6140	3.3122	1.0829	1.0829	3.3122	2.6138	3.8221	3.2355	3.2360	3.8220	2.1933	2.1932
C5	1.4568	2.4632	2.3746	2.3746		2.8377	1.5535	2.8375	3.3122	2.6138	2.6140	3.3122	1.0829	1.0829	3.2360	3.8220	2.1933	2.1932	3.8221	3.2355
C6	2.4632	1.4568	1.5535	2.8375	2.8377		2.3746	2.3746	2.1933	2.1932	3.8221	3.2355	3.2360	3.8220	1.0829	1.0829	3.3122	2.6138	2.6140	3.3122
C7	2.4632	1.4568	2.8375	2.8377	1.5535	2.3746		2.3746	3.8221	3.2355	3.2360	3.8220	2.1933	2.1932	2.6140	3.3122	1.0829	1.0829	3.3122	2.6138
C8	2.4632	1.4568	2.8377	1.5535	2.8375	2.3746	2.3746		3.2360	3.8220	2.1933	2.1932	3.8221	3.2355	3.3122	2.6138	2.6140	3.3122	1.0829	1.0829
H9	2.0738	3.2010	1.0829	2.6140	3.3122	2.1933	3.8221	3.2360		1.7427	3.5878	2.3835	3.5878	4.1262	2.9187	2.3414	4.7444	4.2839	3.3416	4.2844
H10	2.0737	3.2008	1.0829	3.3122	2.6138	2.1932	3.2355	3.8220	1.7427		4.1262	3.5877	2.3835	3.5877	2.3414	2.9188	4.2839	3.3406	4.2844	4.7441
H11	2.0738	3.2010	3.3122	1.0829	2.6140	3.8221	3.2360	2.1933	3.5878	4.1262		1.7427	3.5878	2.3835	4.7444	4.2839	3.3416	4.2844	2.9187	2.3414
H12	2.0737	3.2008	2.6138	1.0829	3.3122	3.2355	3.8220	2.1932	2.3835	3.5877	1.7427		4.1262	3.5877	4.2839	3.3406	4.2844	4.7441	2.3414	2.9188
H13	2.0738	3.2010	2.6140	3.3122	1.0829	3.2360	2.1933	3.8221	3.5878	2.3835	3.5878	4.1262		1.7427	3.3416	4.2844	2.9187	2.3414	4.7444	4.2839
H14	2.0737	3.2008	3.3122	2.6138	1.0829	3.8220	2.1932	3.2355	4.1262	3.5877	2.3835	3.5877	1.7427		4.2844	4.7441	2.3414	2.9188	4.2839	3.3406
H15	3.2010	2.0738	2.1933	3.8221	3.2360	1.0829	2.6140	3.3122	2.9187	2.3414	4.7444	4.2839	3.3416	4.2844		1.7427	3.5878	2.3835	3.5878	4.1262
H16	3.2008	2.0737	2.1932	3.2355	3.8220	1.0829	3.3122	2.6138	2.3414	2.9188	4.2839	3.3406	4.2844	4.7441	1.7427		4.1262	3.5877	2.3835	3.5877
H17	3.2010	2.0738	3.8221	3.2360	2.1933	3.3122	1.0829	2.6140	4.7444	4.2839	3.3416	4.2844	2.9187	2.3414	3.5878	4.1262		1.7427	3.5878	2.3835
H18	3.2008	2.0737	3.2355	3.8220	2.1932	2.6138	1.0829	3.3122	4.2839	3.3406	4.2844	4.7441	2.3414	2.9188	2.3835	3.5877	1.7427		4.1262	3.5877
H19	3.2010	2.0738	3.2360	2.1933	3.8221	2.6140	3.3122	1.0829	3.3416	4.2844	2.9187	2.3414	4.7444	4.2839	3.5878	2.3835	3.5878	4.1262		1.7427
H20	3.2008	2.0737	3.8220	2.1932	3.2355	3.3122	2.6138	1.0829	4.2844	4.7441	2.3414	2.9188	4.2839	3.3406	4.1262	3.5877	2.3835	3.5877	1.7427

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.773	N1	C3	H9	108.580
N1	C3	H10	108.575	N1	C4	C8	109.773
N1	C4	H11	108.580	N1	C4	H12	108.575
N1	C5	C7	109.773	N1	C5	H13	108.580
N1	C5	H14	108.575	N2	C6	C3	109.773
N2	C6	H15	108.580	N2	C6	H16	108.575
N2	C7	C5	109.773	N2	C7	H17	108.580
N2	C7	H18	108.575	N2	C8	C4	109.773
N2	C8	H19	108.580	N2	C8	H20	108.575
C3	N1	C4	109.168	C3	N1	C5	109.168
C3	C6	H15	111.334	C3	C6	H16	111.327
C4	N1	C5	109.168	C4	C8	H19	111.334
C4	C8	H20	111.327	C5	C6	H15	101.701
C5	C6	H16	151.142	C6	N2	C7	109.168
C6	N2	C8	109.168	C6	C3	H9	111.334
C6	C3	H10	111.327	C7	N2	C8	109.168
C7	C5	H13	111.334	C7	C5	H14	111.327
C8	C4	H11	111.334	C8	C4	H12	111.327
H9	C3	H10	107.150	H11	C4	H12	107.150
H13	C5	H14	107.150	H15	C6	H16	107.150
H17	C7	H18	107.150	H19	C8	H20	107.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.363
2	N	-0.363
3	C	-0.499
4	C	-0.499
5	C	-0.499
6	C	-0.499
7	C	-0.499
8	C	-0.499
9	H	0.310
10	H	0.310
11	H	0.310
12	H	0.310
13	H	0.310
14	H	0.310
15	H	0.310
16	H	0.310
17	H	0.310
18	H	0.310
19	H	0.310
20	H	0.310

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	-47.046	0.000	0.000
y	0.000	-47.046	0.000
z	0.000	0.000	-58.532

Traceless
	x	y	z
x	5.743	0.000	0.000
y	0.000	5.743	0.000
z	0.000	0.000	-11.486

Polar
3z²-r²	-22.971
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	11.474	0.000	0.000
y	0.000	11.474	0.000
z	0.000	0.000	10.828

<r²> (average value of r²) Å²

<r²>	211.659
(<r²>)^1/2	14.549

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)