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 B1B95/cc-pVDZ

	hartrees
Energy at 0K	-345.174425
Energy at 298.15K	-345.191545
Nuclear repulsion energy	426.906986

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3065	2946	0.00
2	A₁'	1468	1411	0.00
3	A₁'	1357	1304	0.00
4	A₁'	1003	964	0.00
5	A₁'	843	811	0.00
6	A₁'	617	593	0.00
7	A₁"	3096	2975	0.00
8	A₁"	1256	1207	0.00
9	A₁"	1013	973	0.00
10	A₁"	81	78	0.00
11	A₂'	3116	2995	0.00
12	A₂'	1190	1144	0.00
13	A₂'	793	763	0.00
14	A₂"	3051	2932	122.37
15	A₂"	1459	1402	7.45
16	A₂"	1375	1322	8.40
17	A₂"	1001	962	20.13
18	A₂"	798	767	65.38
19	E'	3120	2999	83.57
19	E'	3120	2999	83.46
20	E'	3059	2941	117.61
20	E'	3059	2941	117.26
21	E'	1461	1404	10.35
21	E'	1461	1404	10.44
22	E'	1359	1306	14.65
22	E'	1359	1306	14.64
23	E'	1322	1271	0.08
23	E'	1322	1271	0.08
24	E'	1125	1081	39.46
24	E'	1124	1081	39.47
25	E'	929	893	4.23
25	E'	929	893	4.24
26	E'	817	785	3.93
26	E'	817	785	3.92
27	E'	408	392	0.00
27	E'	408	392	0.00
28	E"	3096	2976	0.00
28	E"	3096	2976	0.00
29	E"	3050	2932	0.00
29	E"	3050	2932	0.00
30	E"	1448	1392	0.00
30	E"	1448	1392	0.00
31	E"	1353	1300	0.00
31	E"	1353	1300	0.00
32	E"	1314	1263	0.00
32	E"	1314	1263	0.00
33	E"	1205	1158	0.00
33	E"	1205	1158	0.00
34	E"	1067	1026	0.00
34	E"	1067	1026	0.00
35	E"	583	560	0.00
35	E"	583	560	0.00
36	E"	324	312	0.00
36	E"	324	312	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40327.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 38762.7 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 B1B95/cc-pVDZ

A	B	C
0.08984	0.08452	0.08452

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.274
N2	0.000	0.000	-1.274
C3	0.000	1.371	0.775
C4	1.187	-0.685	0.775
C5	-1.187	-0.685	0.775
C6	0.000	1.371	-0.775
C7	-1.187	-0.685	-0.775
C8	1.187	-0.685	-0.775
H9	0.885	1.882	1.181
H10	-0.885	1.882	1.181
H11	1.188	-1.707	1.181
H12	2.072	-0.175	1.181
H13	-2.072	-0.175	1.181
H14	-1.188	-1.707	1.181
H15	-0.885	1.882	-1.181
H16	0.885	1.882	-1.181
H17	-1.188	-1.707	-1.181
H18	-2.072	-0.175	-1.181
H19	2.072	-0.175	-1.181
H20	1.188	-1.707	-1.181

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		2.5485	1.4589	1.4589	1.4589	2.4658	2.4658	2.4658	2.0818	2.0818	2.0818	2.0818	2.0818	2.0818	3.2178	3.2178	3.2178	3.2178	3.2178	3.2178
N2	2.5485		2.4658	2.4658	2.4658	1.4589	1.4589	1.4589	3.2178	3.2178	3.2178	3.2178	3.2178	3.2178	2.0818	2.0818	2.0818	2.0818	2.0818	2.0818
C3	1.4589	2.4658		2.3746	2.3746	1.5507	2.8361	2.8361	1.0994	1.0994	3.3243	2.6170	2.6170	3.3243	2.2072	2.2072	3.8359	3.2422	3.2422	3.8359
C4	1.4589	2.4658	2.3746		2.3746	2.8361	2.8361	1.5507	2.6170	3.3243	1.0994	1.0994	3.3243	2.6170	3.8359	3.2422	3.2422	3.8359	2.2072	2.2072
C5	1.4589	2.4658	2.3746	2.3746		2.8361	1.5507	2.8361	3.3243	2.6170	2.6170	3.3243	1.0994	1.0994	3.2422	3.8359	2.2072	2.2072	3.8359	3.2422
C6	2.4658	1.4589	1.5507	2.8361	2.8361		2.3746	2.3746	2.2072	2.2072	3.8359	3.2422	3.2422	3.8359	1.0994	1.0994	3.3243	2.6170	2.6170	3.3243
C7	2.4658	1.4589	2.8361	2.8361	1.5507	2.3746		2.3746	3.8359	3.2422	3.2422	3.8359	2.2072	2.2072	2.6170	3.3243	1.0994	1.0994	3.3243	2.6170
C8	2.4658	1.4589	2.8361	1.5507	2.8361	2.3746	2.3746		3.2422	3.8359	2.2072	2.2072	3.8359	3.2422	3.3243	2.6170	2.6170	3.3243	1.0994	1.0994
H9	2.0818	3.2178	1.0994	2.6170	3.3243	2.2072	3.8359	3.2422		1.7696	3.6022	2.3751	3.6022	4.1447	2.9515	2.3623	4.7706	4.3076	3.3499	4.3076
H10	2.0818	3.2178	1.0994	3.3243	2.6170	2.2072	3.2422	3.8359	1.7696		4.1447	3.6022	2.3751	3.6022	2.3623	2.9515	4.3076	3.3499	4.3076	4.7706
H11	2.0818	3.2178	3.3243	1.0994	2.6170	3.8359	3.2422	2.2072	3.6022	4.1447		1.7696	3.6022	2.3751	4.7706	4.3076	3.3499	4.3076	2.9516	2.3623
H12	2.0818	3.2178	2.6170	1.0994	3.3243	3.2422	3.8359	2.2072	2.3751	3.6022	1.7696		4.1447	3.6022	4.3076	3.3499	4.3076	4.7706	2.3623	2.9516
H13	2.0818	3.2178	2.6170	3.3243	1.0994	3.2422	2.2072	3.8359	3.6022	2.3751	3.6022	4.1447		1.7696	3.3499	4.3076	2.9516	2.3623	4.7706	4.3076
H14	2.0818	3.2178	3.3243	2.6170	1.0994	3.8359	2.2072	3.2422	4.1447	3.6022	2.3751	3.6022	1.7696		4.3076	4.7706	2.3623	2.9516	4.3076	3.3499
H15	3.2178	2.0818	2.2072	3.8359	3.2422	1.0994	2.6170	3.3243	2.9515	2.3623	4.7706	4.3076	3.3499	4.3076		1.7696	3.6022	2.3751	3.6022	4.1447
H16	3.2178	2.0818	2.2072	3.2422	3.8359	1.0994	3.3243	2.6170	2.3623	2.9515	4.3076	3.3499	4.3076	4.7706	1.7696		4.1447	3.6022	2.3751	3.6022
H17	3.2178	2.0818	3.8359	3.2422	2.2072	3.3243	1.0994	2.6170	4.7706	4.3076	3.3499	4.3076	2.9516	2.3623	3.6022	4.1447		1.7696	3.6022	2.3751
H18	3.2178	2.0818	3.2422	3.8359	2.2072	2.6170	1.0994	3.3243	4.3076	3.3499	4.3076	4.7706	2.3623	2.9516	2.3751	3.6022	1.7696		4.1447	3.6022
H19	3.2178	2.0818	3.2422	2.2072	3.8359	2.6170	3.3243	1.0994	3.3499	4.3076	2.9516	2.3623	4.7706	4.3076	3.6022	2.3751	3.6022	4.1447		1.7696
H20	3.2178	2.0818	3.8359	2.2072	3.2422	3.3243	2.6170	1.0994	4.3076	4.7706	2.3623	2.9516	4.3076	3.3499	4.1447	3.6022	2.3751	3.6022	1.7696

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.996	N1	C3	H9	108.098
N1	C3	H10	108.098	N1	C4	C8	109.996
N1	C4	H11	108.098	N1	C4	H12	108.098
N1	C5	C7	109.996	N1	C5	H13	108.098
N1	C5	H14	108.098	N2	C6	C3	109.996
N2	C6	H15	108.098	N2	C6	H16	108.098
N2	C7	C5	109.996	N2	C7	H17	108.098
N2	C7	H18	108.098	N2	C8	C4	109.996
N2	C8	H19	108.098	N2	C8	H20	108.098
C3	N1	C4	108.941	C3	N1	C5	108.941
C3	C6	H15	111.661	C3	C6	H16	111.661
C4	N1	C5	108.941	C4	C8	H19	111.661
C4	C8	H20	111.661	C5	C6	H15	101.654
C5	C6	H16	151.142	C6	N2	C7	108.941
C6	N2	C8	108.941	C6	C3	H9	111.661
C6	C3	H10	111.661	C7	N2	C8	108.941
C7	C5	H13	111.661	C7	C5	H14	111.661
C8	C4	H11	111.661	C8	C4	H12	111.661
H9	C3	H10	107.174	H11	C4	H12	107.174
H13	C5	H14	107.174	H15	C6	H16	107.174
H17	C7	H18	107.174	H19	C8	H20	107.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.291
2	N	-0.291
3	C	0.059
4	C	0.059
5	C	0.059
6	C	0.059
7	C	0.059
8	C	0.059
9	H	0.019
10	H	0.019
11	H	0.019
12	H	0.019
13	H	0.019
14	H	0.019
15	H	0.019
16	H	0.019
17	H	0.019
18	H	0.019
19	H	0.019
20	H	0.019

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	-46.924	0.000	0.000
y	0.000	-46.924	0.000
z	0.000	0.000	-56.702

Traceless
	x	y	z
x	4.889	0.000	0.000
y	0.000	4.889	0.000
z	0.000	0.000	-9.778

Polar
3z²-r²	-19.556
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	11.412	0.000	0.000
y	0.000	11.410	0.000
z	0.000	0.000	9.851

<r²> (average value of r²) Å²

<r²>	212.025
(<r²>)^1/2	14.561

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-345.174415
Energy at 298.15K
HF Energy	-345.174415
Nuclear repulsion energy	426.898668

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 B1B95/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVDZ

A	B	C
0.08984	0.08452	0.08452

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.275
N2	0.000	0.000	-1.275
C3	-0.003	1.371	0.775
C4	1.189	-0.683	0.775
C5	-1.186	-0.688	0.775
C6	0.003	1.371	-0.775
C7	-1.189	-0.683	-0.775
C8	1.186	-0.688	-0.775
H9	0.878	1.886	1.185
H10	-0.892	1.878	1.177
H11	1.195	-1.703	1.185
H12	2.073	-0.167	1.177
H13	-2.072	-0.183	1.185
H14	-1.181	-1.711	1.177
H15	-0.878	1.886	-1.185
H16	0.892	1.878	-1.177
H17	-1.195	-1.703	-1.185
H18	-2.073	-0.167	-1.177
H19	2.072	-0.183	-1.185
H20	1.181	-1.711	-1.177

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		2.5490	1.4590	1.4590	1.4590	2.4660	2.4660	2.4660	2.0822	2.0815	2.0822	2.0815	2.0822	2.0815	3.2211	3.2148	3.2211	3.2148	3.2211	3.2148
N2	2.5490		2.4660	2.4660	2.4660	1.4590	1.4590	1.4590	3.2211	3.2148	3.2211	3.2148	3.2211	3.2148	2.0822	2.0815	2.0822	2.0815	2.0822	2.0815
C3	1.4590	2.4660		2.3746	2.3746	1.5506	2.8334	2.8386	1.0994	1.0994	3.3245	2.6144	2.6199	3.3241	2.2072	2.2071	3.8355	3.2343	3.2501	3.8361
C4	1.4590	2.4660	2.3746		2.3746	2.8334	2.8386	1.5506	2.6199	3.3241	1.0994	1.0994	3.3245	2.6144	3.8355	3.2343	3.2501	3.8361	2.2072	2.2071
C5	1.4590	2.4660	2.3746	2.3746		2.8386	1.5506	2.8334	3.3245	2.6144	2.6199	3.3241	1.0994	1.0994	3.2501	3.8361	2.2072	2.2071	3.8355	3.2343
C6	2.4660	1.4590	1.5506	2.8334	2.8386		2.3746	2.3746	2.2072	2.2071	3.8355	3.2343	3.2501	3.8361	1.0994	1.0994	3.3245	2.6144	2.6199	3.3241
C7	2.4660	1.4590	2.8334	2.8386	1.5506	2.3746		2.3746	3.8355	3.2343	3.2501	3.8361	2.2072	2.2071	2.6199	3.3241	1.0994	1.0994	3.3245	2.6144
C8	2.4660	1.4590	2.8386	1.5506	2.8334	2.3746	2.3746		3.2501	3.8361	2.2072	2.2071	3.8355	3.2343	3.3245	2.6144	2.6199	3.3241	1.0994	1.0994
H9	2.0822	3.2211	1.0994	2.6199	3.3245	2.2072	3.8355	3.2501		1.7694	3.6032	2.3754	3.6032	4.1448	2.9487	2.3622	4.7739	4.3009	3.3648	4.3143
H10	2.0815	3.2148	1.0994	3.3241	2.6144	2.2071	3.2343	3.8361	1.7694		4.1448	3.6013	2.3754	3.6013	2.3622	2.9540	4.3009	3.3351	4.3143	4.7673
H11	2.0822	3.2211	3.3245	1.0994	2.6199	3.8355	3.2501	2.2072	3.6032	4.1448		1.7694	3.6032	2.3754	4.7739	4.3009	3.3648	4.3143	2.9487	2.3622
H12	2.0815	3.2148	2.6144	1.0994	3.3241	3.2343	3.8361	2.2071	2.3754	3.6013	1.7694		4.1448	3.6013	4.3009	3.3351	4.3143	4.7673	2.3622	2.9540
H13	2.0822	3.2211	2.6199	3.3245	1.0994	3.2501	2.2072	3.8355	3.6032	2.3754	3.6032	4.1448		1.7694	3.3648	4.3143	2.9487	2.3622	4.7739	4.3009
H14	2.0815	3.2148	3.3241	2.6144	1.0994	3.8361	2.2071	3.2343	4.1448	3.6013	2.3754	3.6013	1.7694		4.3143	4.7673	2.3622	2.9540	4.3009	3.3351
H15	3.2211	2.0822	2.2072	3.8355	3.2501	1.0994	2.6199	3.3245	2.9487	2.3622	4.7739	4.3009	3.3648	4.3143		1.7694	3.6032	2.3754	3.6032	4.1448
H16	3.2148	2.0815	2.2071	3.2343	3.8361	1.0994	3.3241	2.6144	2.3622	2.9540	4.3009	3.3351	4.3143	4.7673	1.7694		4.1448	3.6013	2.3754	3.6013
H17	3.2211	2.0822	3.8355	3.2501	2.2072	3.3245	1.0994	2.6199	4.7739	4.3009	3.3648	4.3143	2.9487	2.3622	3.6032	4.1448		1.7694	3.6032	2.3754
H18	3.2148	2.0815	3.2343	3.8361	2.2071	2.6144	1.0994	3.3241	4.3009	3.3351	4.3143	4.7673	2.3622	2.9540	2.3754	3.6013	1.7694		4.1448	3.6013
H19	3.2211	2.0822	3.2501	2.2072	3.8355	2.6199	3.3245	1.0994	3.3648	4.3143	2.9487	2.3622	4.7739	4.3009	3.6032	2.3754	3.6032	4.1448		1.7694
H20	3.2148	2.0815	3.8361	2.2071	3.2343	3.3241	2.6144	1.0994	4.3143	4.7673	2.3622	2.9540	4.3009	3.3351	4.1448	3.6013	2.3754	3.6013	1.7694

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.008	N1	C3	H9	108.130
N1	C3	H10	108.070	N1	C4	C8	110.008
N1	C4	H11	108.130	N1	C4	H12	108.070
N1	C5	C7	110.008	N1	C5	H13	108.130
N1	C5	H14	108.070	N2	C6	C3	110.008
N2	C6	H15	108.130	N2	C6	H16	108.070
N2	C7	C5	110.008	N2	C7	H17	108.130
N2	C7	H18	108.070	N2	C8	C4	110.008
N2	C8	H19	108.130	N2	C8	H20	108.070
C3	N1	C4	108.929	C3	N1	C5	108.929
C3	C6	H15	111.662	C3	C6	H16	111.655
C4	N1	C5	108.929	C4	C8	H19	111.662
C4	C8	H20	111.655	C5	C6	H15	101.992
C5	C6	H16	150.816	C6	N2	C7	108.929
C6	N2	C8	108.929	C6	C3	H9	111.662
C6	C3	H10	111.655	C7	N2	C8	108.929
C7	C5	H13	111.662	C7	C5	H14	111.655
C8	C4	H11	111.662	C8	C4	H12	111.655
H9	C3	H10	107.162	H11	C4	H12	107.162
H13	C5	H14	107.162	H15	C6	H16	107.162
H17	C7	H18	107.162	H19	C8	H20	107.162

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.291
2	N	-0.291
3	C	0.059
4	C	0.059
5	C	0.059
6	C	0.059
7	C	0.059
8	C	0.059
9	H	0.019
10	H	0.019
11	H	0.019
12	H	0.019
13	H	0.019
14	H	0.019
15	H	0.019
16	H	0.019
17	H	0.019
18	H	0.019
19	H	0.019
20	H	0.019

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	-46.923	0.000	0.000
y	0.000	-46.923	0.000
z	0.000	0.000	-56.705

Traceless
	x	y	z
x	4.891	0.000	0.000
y	0.000	4.891	0.000
z	0.000	0.000	-9.782

Polar
3z²-r²	-19.564
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	11.411	0.000	0.000
y	0.000	11.409	0.000
z	0.000	0.000	9.851

<r²> (average value of r²) Å²

<r²>	212.031
(<r²>)^1/2	14.561

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)