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 B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-345.353807
Energy at 298.15K	-345.370963
Nuclear repulsion energy	424.160710

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3039	2932	0.00
2	A₁'	1498	1446	0.00
3	A₁'	1359	1311	0.00
4	A₁'	960	926	0.00
5	A₁'	814	785	0.00
6	A₁'	606	585	0.00
7	A₁"	3059	2952	0.00
8	A₁"	1263	1219	0.00
9	A₁"	1029	993	0.00
10	A₁"	103	99	0.00
11	A₂'	3081	2973	0.00
12	A₂'	1194	1152	0.00
13	A₂'	808	780	0.00
14	A₂"	3025	2920	112.67
15	A₂"	1493	1441	2.68
16	A₂"	1389	1340	10.08
17	A₂"	998	963	21.48
18	A₂"	764	737	57.42
19	E'	3088	2980	89.18
19	E'	3088	2980	89.19
20	E'	3030	2924	108.85
20	E'	3030	2924	108.88
21	E'	1491	1438	6.13
21	E'	1491	1438	6.12
22	E'	1354	1306	8.45
22	E'	1354	1306	8.45
23	E'	1328	1282	0.02
23	E'	1328	1282	0.02
24	E'	1078	1040	41.22
24	E'	1078	1040	41.22
25	E'	894	863	3.02
25	E'	894	863	3.02
26	E'	827	798	3.82
26	E'	827	798	3.83
27	E'	424	409	0.00
27	E'	424	409	0.00
28	E"	3063	2955	0.00
28	E"	3063	2955	0.00
29	E"	3022	2916	0.00
29	E"	3022	2916	0.00
30	E"	1481	1429	0.00
30	E"	1481	1429	0.00
31	E"	1345	1298	0.00
31	E"	1345	1298	0.00
32	E"	1329	1283	0.00
32	E"	1329	1283	0.00
33	E"	1207	1165	0.00
33	E"	1207	1165	0.00
34	E"	1041	1005	0.00
34	E"	1041	1005	0.00
35	E"	588	568	0.00
35	E"	588	568	0.00
36	E"	336	325	0.00
36	E"	336	325	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40165.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 38760.0 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 B3LYP/6-31G(2df,p)

A	B	C
0.08860	0.08327	0.08327

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.285
N2	0.000	0.000	-1.285
C3	0.000	1.382	0.783
C4	1.197	-0.691	0.783
C5	-1.197	-0.691	0.783
C6	0.000	1.382	-0.783
C7	-1.197	-0.691	-0.783
C8	1.197	-0.691	-0.783
H9	0.883	1.892	1.183
H10	-0.883	1.892	1.183
H11	1.197	-1.711	1.183
H12	2.080	-0.181	1.183
H13	-2.080	-0.181	1.183
H14	-1.197	-1.711	1.183
H15	-0.883	1.892	-1.183
H16	0.883	1.892	-1.183
H17	-1.197	-1.711	-1.183
H18	-2.080	-0.181	-1.183
H19	2.080	-0.181	-1.183
H20	1.197	-1.711	-1.183

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		2.5707	1.4706	1.4706	1.4706	2.4874	2.4874	2.4874	2.0906	2.0906	2.0906	2.0906	2.0906	2.0906	3.2331	3.2331	3.2331	3.2331	3.2331	3.2331
N2	2.5707		2.4874	2.4874	2.4874	1.4706	1.4706	1.4706	3.2331	3.2331	3.2331	3.2331	3.2331	3.2331	2.0906	2.0906	2.0906	2.0906	2.0906	2.0906
C3	1.4706	2.4874		2.3938	2.3938	1.5656	2.8603	2.8603	1.0956	1.0956	3.3406	2.6328	2.6328	3.3406	2.2147	2.2147	3.8554	3.2613	3.2613	3.8554
C4	1.4706	2.4874	2.3938		2.3938	2.8603	2.8603	1.5656	2.6328	3.3406	1.0956	1.0956	3.3406	2.6328	3.8554	3.2613	3.2613	3.8554	2.2147	2.2147
C5	1.4706	2.4874	2.3938	2.3938		2.8603	1.5656	2.8603	3.3406	2.6328	2.6328	3.3406	1.0956	1.0956	3.2613	3.8554	2.2147	2.2147	3.8554	3.2613
C6	2.4874	1.4706	1.5656	2.8603	2.8603		2.3938	2.3938	2.2147	2.2147	3.8554	3.2613	3.2613	3.8554	1.0956	1.0956	3.3406	2.6328	2.6328	3.3406
C7	2.4874	1.4706	2.8603	2.8603	1.5656	2.3938		2.3938	3.8554	3.2613	3.2613	3.8554	2.2147	2.2147	2.6328	3.3406	1.0956	1.0956	3.3406	2.6328
C8	2.4874	1.4706	2.8603	1.5656	2.8603	2.3938	2.3938		3.2613	3.8554	2.2147	2.2147	3.8554	3.2613	3.3406	2.6328	2.6328	3.3406	1.0956	1.0956
H9	2.0906	3.2331	1.0956	2.6328	3.3406	2.2147	3.8554	3.2613		1.7662	3.6167	2.3942	3.6167	4.1604	2.9527	2.3661	4.7862	4.3219	3.3661	4.3219
H10	2.0906	3.2331	1.0956	3.3406	2.6328	2.2147	3.2613	3.8554	1.7662		4.1604	3.6167	2.3942	3.6167	2.3661	2.9527	4.3219	3.3661	4.3219	4.7862
H11	2.0906	3.2331	3.3406	1.0956	2.6328	3.8554	3.2613	2.2147	3.6167	4.1604		1.7662	3.6167	2.3942	4.7862	4.3219	3.3661	4.3219	2.9527	2.3661
H12	2.0906	3.2331	2.6328	1.0956	3.3406	3.2613	3.8554	2.2147	2.3942	3.6167	1.7662		4.1604	3.6167	4.3219	3.3661	4.3219	4.7862	2.3661	2.9527
H13	2.0906	3.2331	2.6328	3.3406	1.0956	3.2613	2.2147	3.8554	3.6167	2.3942	3.6167	4.1604		1.7662	3.3661	4.3219	2.9527	2.3661	4.7862	4.3219
H14	2.0906	3.2331	3.3406	2.6328	1.0956	3.8554	2.2147	3.2613	4.1604	3.6167	2.3942	3.6167	1.7662		4.3219	4.7862	2.3661	2.9527	4.3219	3.3661
H15	3.2331	2.0906	2.2147	3.8554	3.2613	1.0956	2.6328	3.3406	2.9527	2.3661	4.7862	4.3219	3.3661	4.3219		1.7662	3.6167	2.3942	3.6167	4.1604
H16	3.2331	2.0906	2.2147	3.2613	3.8554	1.0956	3.3406	2.6328	2.3661	2.9527	4.3219	3.3661	4.3219	4.7862	1.7662		4.1604	3.6167	2.3942	3.6167
H17	3.2331	2.0906	3.8554	3.2613	2.2147	3.3406	1.0956	2.6328	4.7862	4.3219	3.3661	4.3219	2.9527	2.3661	3.6167	4.1604		1.7662	3.6167	2.3942
H18	3.2331	2.0906	3.2613	3.8554	2.2147	2.6328	1.0956	3.3406	4.3219	3.3661	4.3219	4.7862	2.3661	2.9527	2.3942	3.6167	1.7662		4.1604	3.6167
H19	3.2331	2.0906	3.2613	2.2147	3.8554	2.6328	3.3406	1.0956	3.3661	4.3219	2.9527	2.3661	4.7862	4.3219	3.6167	2.3942	3.6167	4.1604		1.7662
H20	3.2331	2.0906	3.8554	2.2147	3.2613	3.3406	2.6328	1.0956	4.3219	4.7862	2.3661	2.9527	4.3219	3.3661	4.1604	3.6167	2.3942	3.6167	1.7662

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.981	N1	C3	H9	108.223
N1	C3	H10	108.223	N1	C4	C8	109.981
N1	C4	H11	108.223	N1	C4	H12	108.223
N1	C5	C7	109.981	N1	C5	H13	108.223
N1	C5	H14	108.223	N2	C6	C3	109.981
N2	C6	H15	108.223	N2	C6	H16	108.223
N2	C7	C5	109.981	N2	C7	H17	108.223
N2	C7	H18	108.223	N2	C8	C4	109.981
N2	C8	H19	108.223	N2	C8	H20	108.223
C3	N1	C4	108.957	C3	N1	C5	108.957
C3	C6	H15	111.428	C3	C6	H16	111.428
C4	N1	C5	108.957	C4	C8	H19	111.428
C4	C8	H20	111.428	C5	C6	H15	101.544
C5	C6	H16	151.012	C6	N2	C7	108.957
C6	N2	C8	108.957	C6	C3	H9	111.428
C6	C3	H10	111.428	C7	N2	C8	108.957
C7	C5	H13	111.428	C7	C5	H14	111.428
C8	C4	H11	111.428	C8	C4	H12	111.428
H9	C3	H10	107.428	H11	C4	H12	107.428
H13	C5	H14	107.428	H15	C6	H16	107.428
H17	C7	H18	107.428	H19	C8	H20	107.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.052
2	N	-0.052
3	C	-0.178
4	C	-0.178
5	C	-0.178
6	C	-0.178
7	C	-0.178
8	C	-0.178
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.098
14	H	0.098
15	H	0.098
16	H	0.098
17	H	0.098
18	H	0.098
19	H	0.098
20	H	0.098

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	-46.904	0.000	0.000
y	0.000	-46.904	0.000
z	0.000	0.000	-56.670

Traceless
	x	y	z
x	4.883	0.000	0.000
y	0.000	4.883	0.000
z	0.000	0.000	-9.766

Polar
3z²-r²	-19.532
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	11.272	0.000	0.000
y	0.000	11.272	0.000
z	0.000	0.000	9.813

<r²> (average value of r²) Å²

<r²>	214.400
(<r²>)^1/2	14.642

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-345.353798
Energy at 298.15K	-345.370936
HF Energy	-345.353798
Nuclear repulsion energy	424.159260

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	2952	0.00
2	A₁	3039	2932	0.00
3	A₁	1499	1447	0.00
4	A₁	1359	1311	0.00
5	A₁	1263	1219	0.00
6	A₁	1028	992	0.00
7	A₁	960	926	0.00
8	A₁	814	785	0.00
9	A₁	606	585	0.00
10	A₁	96	92	0.00
11	A₂	3081	2973	0.00
12	A₂	3025	2920	112.70
13	A₂	1493	1441	2.65
14	A₂	1388	1340	10.12
15	A₂	1193	1151	0.00
16	A₂	998	963	21.58
17	A₂	807	779	0.01
18	A₂	764	737	57.31
19	E	3088	2980	89.05
19	E	3088	2980	89.04
20	E	3063	2956	0.01
20	E	3063	2956	0.01
21	E	3030	2924	108.98
21	E	3030	2924	108.96
22	E	3022	2917	0.00
22	E	3022	2917	0.00
23	E	1490	1438	6.13
23	E	1490	1438	6.14
24	E	1480	1429	0.00
24	E	1480	1429	0.00
25	E	1354	1306	8.44
25	E	1354	1306	8.43
26	E	1345	1298	0.00
26	E	1345	1298	0.00
27	E	1329	1282	0.00
27	E	1329	1282	0.00
28	E	1328	1281	0.03
28	E	1328	1281	0.03
29	E	1208	1165	0.00
29	E	1208	1165	0.00
30	E	1078	1040	41.18
30	E	1077	1040	41.17
31	E	1041	1004	0.00
31	E	1041	1004	0.00
32	E	894	863	3.00
32	E	894	863	3.00
33	E	828	799	3.87
33	E	828	799	3.87
34	E	588	567	0.00
34	E	588	567	0.00
35	E	424	409	0.00
35	E	424	409	0.00
36	E	335	323	0.00
36	E	335	323	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40156.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 38751.2 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 B3LYP/6-31G(2df,p)

A	B	C
0.08860	0.08327	0.08327

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.285
N2	0.000	0.000	-1.285
C3	-0.001	1.382	0.783
C4	1.197	-0.690	0.783
C5	-1.196	-0.692	0.783
C6	0.001	1.382	-0.783
C7	-1.197	-0.690	-0.783
C8	1.196	-0.692	-0.783
H9	0.881	1.894	1.184
H10	-0.885	1.891	1.182
H11	1.200	-1.709	1.184
H12	2.080	-0.179	1.182
H13	-2.080	-0.184	1.184
H14	-1.195	-1.712	1.182
H15	-0.881	1.894	-1.184
H16	0.885	1.891	-1.182
H17	-1.200	-1.709	-1.184
H18	-2.080	-0.179	-1.182
H19	2.080	-0.184	-1.184
H20	1.195	-1.712	-1.182

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		2.5706	1.4706	1.4706	1.4706	2.4874	2.4874	2.4874	2.0909	2.0905	2.0909	2.0905	2.0909	2.0905	3.2343	3.2320	3.2343	3.2320	3.2343	3.2320
N2	2.5706		2.4874	2.4874	2.4874	1.4706	1.4706	1.4706	3.2343	3.2320	3.2343	3.2320	3.2343	3.2320	2.0909	2.0905	2.0909	2.0905	2.0909	2.0905
C3	1.4706	2.4874		2.3939	2.3939	1.5656	2.8595	2.8612	1.0956	1.0956	3.3408	2.6318	2.6340	3.3406	2.2147	2.2146	3.8554	3.2586	3.2642	3.8555
C4	1.4706	2.4874	2.3939		2.3939	2.8595	2.8612	1.5656	2.6340	3.3406	1.0956	1.0956	3.3408	2.6318	3.8554	3.2586	3.2642	3.8555	2.2147	2.2146
C5	1.4706	2.4874	2.3939	2.3939		2.8612	1.5656	2.8595	3.3408	2.6318	2.6340	3.3406	1.0956	1.0956	3.2642	3.8555	2.2147	2.2146	3.8554	3.2586
C6	2.4874	1.4706	1.5656	2.8595	2.8612		2.3939	2.3939	2.2147	2.2146	3.8554	3.2586	3.2642	3.8555	1.0956	1.0956	3.3408	2.6318	2.6340	3.3406
C7	2.4874	1.4706	2.8595	2.8612	1.5656	2.3939		2.3939	3.8554	3.2586	3.2642	3.8555	2.2147	2.2146	2.6340	3.3406	1.0956	1.0956	3.3408	2.6318
C8	2.4874	1.4706	2.8612	1.5656	2.8595	2.3939	2.3939		3.2642	3.8555	2.2147	2.2146	3.8554	3.2586	3.3408	2.6318	2.6340	3.3406	1.0956	1.0956
H9	2.0909	3.2343	1.0956	2.6340	3.3408	2.2147	3.8554	3.2642		1.7661	3.6173	2.3945	3.6173	4.1606	2.9517	2.3661	4.7876	4.3197	3.3716	4.3244
H10	2.0905	3.2320	1.0956	3.3406	2.6318	2.2146	3.2586	3.8555	1.7661		4.1606	3.6164	2.3945	3.6164	2.3661	2.9535	4.3197	3.3610	4.3244	4.7850
H11	2.0909	3.2343	3.3408	1.0956	2.6340	3.8554	3.2642	2.2147	3.6173	4.1606		1.7661	3.6173	2.3945	4.7876	4.3197	3.3716	4.3244	2.9517	2.3661
H12	2.0905	3.2320	2.6318	1.0956	3.3406	3.2586	3.8555	2.2146	2.3945	3.6164	1.7661		4.1606	3.6164	4.3197	3.3610	4.3244	4.7850	2.3661	2.9535
H13	2.0909	3.2343	2.6340	3.3408	1.0956	3.2642	2.2147	3.8554	3.6173	2.3945	3.6173	4.1606		1.7661	3.3716	4.3244	2.9517	2.3661	4.7876	4.3197
H14	2.0905	3.2320	3.3406	2.6318	1.0956	3.8555	2.2146	3.2586	4.1606	3.6164	2.3945	3.6164	1.7661		4.3244	4.7850	2.3661	2.9535	4.3197	3.3610
H15	3.2343	2.0909	2.2147	3.8554	3.2642	1.0956	2.6340	3.3408	2.9517	2.3661	4.7876	4.3197	3.3716	4.3244		1.7661	3.6173	2.3945	3.6173	4.1606
H16	3.2320	2.0905	2.2146	3.2586	3.8555	1.0956	3.3406	2.6318	2.3661	2.9535	4.3197	3.3610	4.3244	4.7850	1.7661		4.1606	3.6164	2.3945	3.6164
H17	3.2343	2.0909	3.8554	3.2642	2.2147	3.3408	1.0956	2.6340	4.7876	4.3197	3.3716	4.3244	2.9517	2.3661	3.6173	4.1606		1.7661	3.6173	2.3945
H18	3.2320	2.0905	3.2586	3.8555	2.2146	2.6318	1.0956	3.3406	4.3197	3.3610	4.3244	4.7850	2.3661	2.9535	2.3945	3.6164	1.7661		4.1606	3.6164
H19	3.2343	2.0909	3.2642	2.2147	3.8554	2.6340	3.3408	1.0956	3.3716	4.3244	2.9517	2.3661	4.7876	4.3197	3.6173	2.3945	3.6173	4.1606		1.7661
H20	3.2320	2.0905	3.8555	2.2146	3.2586	3.3406	2.6318	1.0956	4.3244	4.7850	2.3661	2.9535	4.3197	3.3610	4.1606	3.6164	2.3945	3.6164	1.7661

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.980	N1	C3	H9	108.245
N1	C3	H10	108.212	N1	C4	C8	109.980
N1	C4	H11	108.245	N1	C4	H12	108.212
N1	C5	C7	109.980	N1	C5	H13	108.245
N1	C5	H14	108.212	N2	C6	C3	109.980
N2	C6	H15	108.245	N2	C6	H16	108.212
N2	C7	C5	109.980	N2	C7	H17	108.245
N2	C7	H18	108.212	N2	C8	C4	109.980
N2	C8	H19	108.245	N2	C8	H20	108.212
C3	N1	C4	108.958	C3	N1	C5	108.958
C3	C6	H15	111.436	C3	C6	H16	111.424
C4	N1	C5	108.958	C4	C8	H19	111.436
C4	C8	H20	111.424	C5	C6	H15	101.670
C5	C6	H16	150.897	C6	N2	C7	108.958
C6	N2	C8	108.958	C6	C3	H9	111.436
C6	C3	H10	111.424	C7	N2	C8	108.958
C7	C5	H13	111.436	C7	C5	H14	111.424
C8	C4	H11	111.436	C8	C4	H12	111.424
H9	C3	H10	107.416	H11	C4	H12	107.416
H13	C5	H14	107.416	H15	C6	H16	107.416
H17	C7	H18	107.416	H19	C8	H20	107.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.052
2	N	-0.052
3	C	-0.178
4	C	-0.178
5	C	-0.178
6	C	-0.178
7	C	-0.178
8	C	-0.178
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.098
14	H	0.098
15	H	0.098
16	H	0.098
17	H	0.098
18	H	0.098
19	H	0.098
20	H	0.098

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	-46.903	0.000	0.000
y	0.000	-46.903	0.000
z	0.000	0.000	-56.670

Traceless
	x	y	z
x	4.884	0.000	0.000
y	0.000	4.884	0.000
z	0.000	0.000	-9.767

Polar
3z²-r²	-19.534
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	11.272	0.000	0.000
y	0.000	11.272	0.000
z	0.000	0.000	9.813

<r²> (average value of r²) Å²

<r²>	214.402
(<r²>)^1/2	14.642

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)