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 B97D3/6-311G**

	hartrees
Energy at 0K	-345.197191
Energy at 298.15K	-345.214154
HF Energy	-345.197191
Nuclear repulsion energy	423.034559

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2981	2939	0.00
2	A₁'	1466	1445	0.00
3	A₁'	1321	1302	0.00
4	A₁'	928	915	0.00
5	A₁'	785	774	0.00
6	A₁'	585	576	0.00
7	A₁"	3004	2961	0.00
8	A₁"	1235	1217	0.00
9	A₁"	1001	986	0.00
10	A₁"	81	80	0.00
11	A₂'	3026	2983	0.00
12	A₂'	1174	1157	0.00
13	A₂'	794	783	0.00
14	A₂"	2967	2925	156.93
15	A₂"	1461	1441	5.23
16	A₂"	1348	1329	4.73
17	A₂"	974	961	22.10
18	A₂"	737	726	65.43
19	E'	3033	2990	126.16
19	E'	3033	2990	126.14
20	E'	2973	2930	147.22
20	E'	2973	2930	147.21
21	E'	1461	1440	10.82
21	E'	1461	1440	10.81
22	E'	1325	1306	6.76
22	E'	1325	1306	6.76
23	E'	1294	1276	0.07
23	E'	1294	1276	0.07
24	E'	1039	1025	43.07
24	E'	1039	1025	43.08
25	E'	866	853	2.70
25	E'	866	853	2.71
26	E'	809	798	4.62
26	E'	809	798	4.62
27	E'	419	413	0.01
27	E'	419	413	0.01
28	E"	3008	2965	0.00
28	E"	3008	2965	0.00
29	E"	2965	2923	0.00
29	E"	2965	2923	0.00
30	E"	1450	1430	0.00
30	E"	1450	1430	0.00
31	E"	1309	1291	0.00
31	E"	1309	1291	0.00
32	E"	1297	1278	0.00
32	E"	1297	1278	0.00
33	E"	1172	1155	0.00
33	E"	1172	1155	0.00
34	E"	1007	993	0.00
34	E"	1007	993	0.00
35	E"	575	567	0.00
35	E"	575	567	0.00
36	E"	332	327	0.00
36	E"	332	327	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39266.5 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 38705.0 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 B97D3/6-311G**

A	B	C
0.08822	0.08280	0.08280

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

Geometric Data calculated at B97D3/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.293
N2	0.000	0.000	-1.293
C3	0.000	1.386	0.784
C4	1.200	-0.693	0.784
C5	-1.200	-0.693	0.784
C6	0.000	1.386	-0.784
C7	-1.200	-0.693	-0.784
C8	1.200	-0.693	-0.784
H9	0.887	1.893	1.185
H10	-0.887	1.893	1.185
H11	1.196	-1.715	1.185
H12	2.083	-0.178	1.185
H13	-2.083	-0.178	1.185
H14	-1.196	-1.715	1.185
H15	-0.887	1.893	-1.185
H16	0.887	1.893	-1.185
H17	-1.196	-1.715	-1.185
H18	-2.083	-0.178	-1.185
H19	2.083	-0.178	-1.185
H20	1.196	-1.715	-1.185

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		2.5857	1.4760	1.4760	1.4760	2.4966	2.4966	2.4966	2.0936	2.0936	2.0936	2.0936	2.0936	2.0936	3.2423	3.2423	3.2423	3.2423	3.2423	3.2423
N2	2.5857		2.4966	2.4966	2.4966	1.4760	1.4760	1.4760	3.2423	3.2423	3.2423	3.2423	3.2423	3.2423	2.0936	2.0936	2.0936	2.0936	2.0936	2.0936
C3	1.4760	2.4966		2.3998	2.3998	1.5680	2.8666	2.8666	1.0982	1.0982	3.3474	2.6356	2.6356	3.3474	2.2188	2.2188	3.8629	3.2654	3.2654	3.8629
C4	1.4760	2.4966	2.3998		2.3998	2.8666	2.8666	1.5680	2.6356	3.3474	1.0982	1.0982	3.3474	2.6356	3.8629	3.2654	3.2654	3.8629	2.2188	2.2188
C5	1.4760	2.4966	2.3998	2.3998		2.8666	1.5680	2.8666	3.3474	2.6356	2.6356	3.3474	1.0982	1.0982	3.2654	3.8629	2.2188	2.2188	3.8629	3.2654
C6	2.4966	1.4760	1.5680	2.8666	2.8666		2.3998	2.3998	2.2188	2.2188	3.8629	3.2654	3.2654	3.8629	1.0982	1.0982	3.3474	2.6356	2.6356	3.3474
C7	2.4966	1.4760	2.8666	2.8666	1.5680	2.3998		2.3998	3.8629	3.2654	3.2654	3.8629	2.2188	2.2188	2.6356	3.3474	1.0982	1.0982	3.3474	2.6356
C8	2.4966	1.4760	2.8666	1.5680	2.8666	2.3998	2.3998		3.2654	3.8629	2.2188	2.2188	3.8629	3.2654	3.3474	2.6356	2.6356	3.3474	1.0982	1.0982
H9	2.0936	3.2423	1.0982	2.6356	3.3474	2.2188	3.8629	3.2654		1.7746	3.6215	2.3919	3.6215	4.1665	2.9611	2.3705	4.7937	4.3283	3.3676	4.3283
H10	2.0936	3.2423	1.0982	3.3474	2.6356	2.2188	3.2654	3.8629	1.7746		4.1665	3.6215	2.3919	3.6215	2.3705	2.9611	4.3283	3.3676	4.3283	4.7937
H11	2.0936	3.2423	3.3474	1.0982	2.6356	3.8629	3.2654	2.2188	3.6215	4.1665		1.7746	3.6215	2.3919	4.7937	4.3283	3.3676	4.3283	2.9611	2.3705
H12	2.0936	3.2423	2.6356	1.0982	3.3474	3.2654	3.8629	2.2188	2.3919	3.6215	1.7746		4.1665	3.6215	4.3283	3.3676	4.3283	4.7937	2.3705	2.9611
H13	2.0936	3.2423	2.6356	3.3474	1.0982	3.2654	2.2188	3.8629	3.6215	2.3919	3.6215	4.1665		1.7746	3.3676	4.3283	2.9611	2.3705	4.7937	4.3283
H14	2.0936	3.2423	3.3474	2.6356	1.0982	3.8629	2.2188	3.2654	4.1665	3.6215	2.3919	3.6215	1.7746		4.3283	4.7937	2.3705	2.9611	4.3283	3.3676
H15	3.2423	2.0936	2.2188	3.8629	3.2654	1.0982	2.6356	3.3474	2.9611	2.3705	4.7937	4.3283	3.3676	4.3283		1.7746	3.6215	2.3919	3.6215	4.1665
H16	3.2423	2.0936	2.2188	3.2654	3.8629	1.0982	3.3474	2.6356	2.3705	2.9611	4.3283	3.3676	4.3283	4.7937	1.7746		4.1665	3.6215	2.3919	3.6215
H17	3.2423	2.0936	3.8629	3.2654	2.2188	3.3474	1.0982	2.6356	4.7937	4.3283	3.3676	4.3283	2.9611	2.3705	3.6215	4.1665		1.7746	3.6215	2.3919
H18	3.2423	2.0936	3.2654	3.8629	2.2188	2.6356	1.0982	3.3474	4.3283	3.3676	4.3283	4.7937	2.3705	2.9611	2.3919	3.6215	1.7746		4.1665	3.6215
H19	3.2423	2.0936	3.2654	2.2188	3.8629	2.6356	3.3474	1.0982	3.3676	4.3283	2.9611	2.3705	4.7937	4.3283	3.6215	2.3919	3.6215	4.1665		1.7746
H20	3.2423	2.0936	3.8629	2.2188	3.2654	3.3474	2.6356	1.0982	4.3283	4.7937	2.3705	2.9611	4.3283	3.3676	4.1665	3.6215	2.3919	3.6215	1.7746

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.910	N1	C3	H9	108.175
N1	C3	H10	108.175	N1	C4	C8	109.910
N1	C4	H11	108.175	N1	C4	H12	108.176
N1	C5	C7	109.910	N1	C5	H13	108.176
N1	C5	H14	108.175	N2	C6	C3	109.910
N2	C6	H15	108.175	N2	C6	H16	108.175
N2	C7	C5	109.910	N2	C7	H17	108.175
N2	C7	H18	108.176	N2	C8	C4	109.910
N2	C8	H19	108.176	N2	C8	H20	108.175
C3	N1	C4	109.029	C3	N1	C5	109.029
C3	C6	H15	111.502	C3	C6	H16	111.502
C4	N1	C5	109.029	C4	C8	H19	111.502
C4	C8	H20	111.502	C5	C6	H15	101.541
C5	C6	H16	150.995	C6	N2	C7	109.029
C6	N2	C8	109.029	C6	C3	H9	111.502
C6	C3	H10	111.502	C7	N2	C8	109.029
C7	C5	H13	111.502	C7	C5	H14	111.502
C8	C4	H11	111.502	C8	C4	H12	111.502
H9	C3	H10	107.443	H11	C4	H12	107.443
H13	C5	H14	107.443	H15	C6	H16	107.443
H17	C7	H18	107.443	H19	C8	H20	107.443

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.293
2	N	-0.293
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	C	-0.120
8	C	-0.120
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.109
15	H	0.109
16	H	0.109
17	H	0.109
18	H	0.109
19	H	0.109
20	H	0.109

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	-47.283	0.000	0.000
y	0.000	-47.283	0.000
z	0.000	0.000	-57.850

Traceless
	x	y	z
x	5.283	0.000	0.000
y	0.000	5.283	0.000
z	0.000	0.000	-10.567

Polar
3z²-r²	-21.133
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	12.117	0.000	0.000
y	0.000	12.118	0.000
z	0.000	0.000	10.736

<r²> (average value of r²) Å²

<r²>	215.685
(<r²>)^1/2	14.686

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-345.197179
Energy at 298.15K	-345.214100
HF Energy	-345.197179
Nuclear repulsion energy	423.051623

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3005	2962	0.00
2	A₁	2983	2940	0.00
3	A₁	1467	1446	0.00
4	A₁	1322	1303	0.00
5	A₁	1235	1217	0.00
6	A₁	999	985	0.00
7	A₁	929	916	0.00
8	A₁	785	774	0.00
9	A₁	585	577	0.00
10	A₁	65	64	0.00
11	A₂	3027	2984	0.01
12	A₂	2969	2926	156.98
13	A₂	1461	1440	5.17
14	A₂	1348	1328	4.83
15	A₂	1173	1156	0.00
16	A₂	974	960	22.24
17	A₂	791	780	0.01
18	A₂	737	726	65.11
19	E	3034	2991	125.92
19	E	3034	2991	125.90
20	E	3009	2966	0.03
20	E	3009	2966	0.03
21	E	2974	2932	147.11
21	E	2974	2932	147.11
22	E	2967	2924	0.01
22	E	2967	2924	0.01
23	E	1460	1439	10.85
23	E	1460	1439	10.85
24	E	1450	1429	0.00
24	E	1450	1429	0.00
25	E	1324	1305	6.73
25	E	1324	1305	6.72
26	E	1309	1290	0.00
26	E	1309	1290	0.00
27	E	1297	1278	0.00
27	E	1297	1278	0.00
28	E	1294	1276	0.06
28	E	1294	1276	0.06
29	E	1172	1155	0.00
29	E	1172	1155	0.00
30	E	1039	1024	42.72
30	E	1039	1024	42.74
31	E	1007	992	0.01
31	E	1007	992	0.01
32	E	866	854	2.72
32	E	866	854	2.73
33	E	809	797	4.71
33	E	809	797	4.71
34	E	574	566	0.00
34	E	574	566	0.00
35	E	417	411	0.01
35	E	417	411	0.00
36	E	328	324	0.00
36	E	328	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39254.2 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 38692.9 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 B97D3/6-311G**

A	B	C
0.08823	0.08280	0.08280

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

Geometric Data calculated at B97D3/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.293
N2	0.000	0.000	-1.293
C3	-0.000	1.385	0.784
C4	1.200	-0.693	0.784
C5	-1.200	-0.693	0.784
C6	0.000	1.385	-0.784
C7	-1.200	-0.693	-0.784
C8	1.200	-0.693	-0.784
H9	0.886	1.894	1.186
H10	-0.887	1.893	1.185
H11	1.197	-1.714	1.186
H12	2.083	-0.178	1.185
H13	-2.083	-0.179	1.186
H14	-1.195	-1.715	1.185
H15	-0.886	1.894	-1.186
H16	0.887	1.893	-1.185
H17	-1.197	-1.714	-1.186
H18	-2.083	-0.178	-1.185
H19	2.083	-0.179	-1.186
H20	1.195	-1.715	-1.185

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		2.5863	1.4762	1.4762	1.4762	2.4965	2.4965	2.4965	2.0936	2.0933	2.0936	2.0933	2.0936	2.0933	3.2430	3.2424	3.2430	3.2424	3.2430	3.2424
N2	2.5863		2.4965	2.4965	2.4965	1.4762	1.4762	1.4762	3.2430	3.2424	3.2430	3.2424	3.2430	3.2424	2.0936	2.0933	2.0936	2.0933	2.0936	2.0933
C3	1.4762	2.4965		2.3997	2.3997	1.5673	2.8660	2.8664	1.0981	1.0981	3.3472	2.6353	2.6362	3.3470	2.2187	2.2186	3.8627	3.2648	3.2663	3.8625
C4	1.4762	2.4965	2.3997		2.3997	2.8660	2.8664	1.5673	2.6362	3.3470	1.0981	1.0981	3.3472	2.6353	3.8627	3.2648	3.2663	3.8625	2.2187	2.2186
C5	1.4762	2.4965	2.3997	2.3997		2.8664	1.5673	2.8660	3.3472	2.6353	2.6362	3.3470	1.0981	1.0981	3.2663	3.8625	2.2187	2.2186	3.8627	3.2648
C6	2.4965	1.4762	1.5673	2.8660	2.8664		2.3997	2.3997	2.2187	2.2186	3.8627	3.2648	3.2663	3.8625	1.0981	1.0981	3.3472	2.6353	2.6362	3.3470
C7	2.4965	1.4762	2.8660	2.8664	1.5673	2.3997		2.3997	3.8627	3.2648	3.2663	3.8625	2.2187	2.2186	2.6362	3.3470	1.0981	1.0981	3.3472	2.6353
C8	2.4965	1.4762	2.8664	1.5673	2.8660	2.3997	2.3997		3.2663	3.8625	2.2187	2.2186	3.8627	3.2648	3.3472	2.6353	2.6362	3.3470	1.0981	1.0981
H9	2.0936	3.2430	1.0981	2.6362	3.3472	2.2187	3.8627	3.2663		1.7736	3.6215	2.3925	3.6215	4.1660	2.9608	2.3712	4.7941	4.3278	3.3699	4.3291
H10	2.0933	3.2424	1.0981	3.3470	2.6353	2.2186	3.2648	3.8625	1.7736		4.1660	3.6208	2.3925	3.6208	2.3712	2.9614	4.3278	3.3670	4.3291	4.7931
H11	2.0936	3.2430	3.3472	1.0981	2.6362	3.8627	3.2663	2.2187	3.6215	4.1660		1.7736	3.6215	2.3925	4.7941	4.3278	3.3699	4.3291	2.9608	2.3712
H12	2.0933	3.2424	2.6353	1.0981	3.3470	3.2648	3.8625	2.2186	2.3925	3.6208	1.7736		4.1660	3.6208	4.3278	3.3670	4.3291	4.7931	2.3712	2.9614
H13	2.0936	3.2430	2.6362	3.3472	1.0981	3.2663	2.2187	3.8627	3.6215	2.3925	3.6215	4.1660		1.7736	3.3699	4.3291	2.9608	2.3712	4.7941	4.3278
H14	2.0933	3.2424	3.3470	2.6353	1.0981	3.8625	2.2186	3.2648	4.1660	3.6208	2.3925	3.6208	1.7736		4.3291	4.7931	2.3712	2.9614	4.3278	3.3670
H15	3.2430	2.0936	2.2187	3.8627	3.2663	1.0981	2.6362	3.3472	2.9608	2.3712	4.7941	4.3278	3.3699	4.3291		1.7736	3.6215	2.3925	3.6215	4.1660
H16	3.2424	2.0933	2.2186	3.2648	3.8625	1.0981	3.3470	2.6353	2.3712	2.9614	4.3278	3.3670	4.3291	4.7931	1.7736		4.1660	3.6208	2.3925	3.6208
H17	3.2430	2.0936	3.8627	3.2663	2.2187	3.3472	1.0981	2.6362	4.7941	4.3278	3.3699	4.3291	2.9608	2.3712	3.6215	4.1660		1.7736	3.6215	2.3925
H18	3.2424	2.0933	3.2648	3.8625	2.2186	2.6353	1.0981	3.3470	4.3278	3.3670	4.3291	4.7931	2.3712	2.9614	2.3925	3.6208	1.7736		4.1660	3.6208
H19	3.2430	2.0936	3.2663	2.2187	3.8627	2.6362	3.3472	1.0981	3.3699	4.3291	2.9608	2.3712	4.7941	4.3278	3.6215	2.3925	3.6215	4.1660		1.7736
H20	3.2424	2.0933	3.8625	2.2186	3.2648	3.3470	2.6353	1.0981	4.3291	4.7931	2.3712	2.9614	4.3278	3.3670	4.1660	3.6208	2.3925	3.6208	1.7736

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.087	N1	C3	H9	108.050
N1	C3	H10	108.017	N1	C4	C8	110.087
N1	C4	H11	108.050	N1	C4	H12	108.018
N1	C5	C7	110.087	N1	C5	H13	108.050
N1	C5	H14	108.017	N2	C6	C3	110.087
N2	C6	H15	108.050	N2	C6	H16	108.017
N2	C7	C5	110.087	N2	C7	H17	108.050
N2	C7	H18	108.018	N2	C8	C4	110.087
N2	C8	H19	108.050	N2	C8	H20	108.017
C3	N1	C4	108.848	C3	N1	C5	108.848
C3	C6	H15	111.512	C3	C6	H16	111.503
C4	N1	C5	108.848	C4	C8	H19	111.512
C4	C8	H20	111.504	C5	C6	H15	101.499
C5	C6	H16	150.948	C6	N2	C7	108.848
C6	N2	C8	108.848	C6	C3	H9	111.512
C6	C3	H10	111.503	C7	N2	C8	108.848
C7	C5	H13	111.512	C7	C5	H14	111.504
C8	C4	H11	111.511	C8	C4	H12	111.503
H9	C3	H10	107.526	H11	C4	H12	107.526
H13	C5	H14	107.526	H15	C6	H16	107.526
H17	C7	H18	107.526	H19	C8	H20	107.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.293
2	N	-0.293
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	C	-0.120
8	C	-0.120
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.109
15	H	0.109
16	H	0.109
17	H	0.109
18	H	0.109
19	H	0.109
20	H	0.109

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	-47.282	0.000	0.000
y	0.000	-47.282	0.000
z	0.000	0.000	-57.840

Traceless
	x	y	z
x	5.279	0.000	0.000
y	0.000	5.279	0.000
z	0.000	0.000	-10.557

Polar
3z²-r²	-21.115
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	12.112	0.000	0.000
y	0.000	12.113	0.000
z	0.000	0.000	10.734

<r²> (average value of r²) Å²

<r²>	215.671
(<r²>)^1/2	14.686

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)