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 B1B95/6-311G*

	hartrees
Energy at 0K	-345.224468
Energy at 298.15K
Nuclear repulsion energy	427.372476

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3067	2940	0.00
2	A₁'	1509	1447	0.00
3	A₁'	1374	1317	0.00
4	A₁'	997	956	0.00
5	A₁'	839	804	0.00
6	A₁'	616	591	0.00
7	A₁"	3089	2961	0.00
8	A₁"	1276	1223	0.00
9	A₁"	1024	982	0.00
10	A₁"	37i	35i	0.00
11	A₂'	3111	2983	0.00
12	A₂'	1213	1163	0.00
13	A₂'	803	770	0.00
14	A₂"	3052	2926	134.80
15	A₂"	1501	1438	8.92
16	A₂"	1393	1336	2.36
17	A₂"	1003	961	19.15
18	A₂"	793	760	74.37
19	E'	3118	2989	107.20
19	E'	3118	2989	107.09
20	E'	3060	2933	130.85
20	E'	3060	2933	130.58
21	E'	1501	1439	14.37
21	E'	1501	1439	14.42
22	E'	1377	1320	12.27
22	E'	1377	1320	12.27
23	E'	1340	1285	0.85
23	E'	1340	1285	0.86
24	E'	1120	1073	43.66
24	E'	1120	1073	43.69
25	E'	924	886	3.83
25	E'	924	886	3.84
26	E'	823	789	4.26
26	E'	823	789	4.25
27	E'	410	393	0.00
27	E'	410	393	0.00
28	E"	3091	2963	0.00
28	E"	3091	2963	0.00
29	E"	3050	2924	0.00
29	E"	3050	2924	0.00
30	E"	1488	1426	0.00
30	E"	1488	1426	0.00
31	E"	1366	1310	0.00
31	E"	1366	1310	0.00
32	E"	1339	1284	0.00
32	E"	1339	1284	0.00
33	E"	1214	1164	0.00
33	E"	1214	1164	0.00
34	E"	1066	1022	0.00
34	E"	1066	1022	0.00
35	E"	582	558	0.00
35	E"	582	558	0.00
36	E"	324	310	0.00
36	E"	324	310	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40503.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 38826.2 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 B1B95/6-311G*

A	B	C
0.09001	0.08461	0.08461

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

Geometric Data calculated at B1B95/6-311G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.275
N2	0.000	0.000	-1.275
C3	0.000	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	0.879	1.878	1.179
H10	-0.879	1.878	1.179
H11	1.187	-1.701	1.179
H12	2.066	-0.178	1.179
H13	-2.066	-0.178	1.179
H14	-1.187	-1.701	1.179
H15	-0.879	1.878	-1.179
H16	0.879	1.878	-1.179
H17	-1.187	-1.701	-1.179
H18	-2.066	-0.178	-1.179
H19	2.066	-0.178	-1.179
H20	1.187	-1.701	-1.179

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		2.5492	1.4587	1.4587	1.4587	2.4661	2.4661	2.4661	2.0761	2.0761	2.0761	2.0761	2.0761	2.0761	3.2126	3.2126	3.2126	3.2126	3.2126	3.2126
N2	2.5492		2.4661	2.4661	2.4661	1.4587	1.4587	1.4587	3.2126	3.2126	3.2126	3.2126	3.2126	3.2126	2.0761	2.0761	2.0761	2.0761	2.0761	2.0761
C3	1.4587	2.4661		2.3741	2.3741	1.5509	2.8358	2.8358	1.0924	1.0924	3.3172	2.6134	2.6134	3.3172	2.2023	2.2023	3.8290	3.2383	3.2383	3.8290
C4	1.4587	2.4661	2.3741		2.3741	2.8358	2.8358	1.5509	2.6134	3.3172	1.0924	1.0924	3.3172	2.6134	3.8290	3.2383	3.2383	3.8290	2.2023	2.2023
C5	1.4587	2.4661	2.3741	2.3741		2.8358	1.5509	2.8358	3.3172	2.6134	2.6134	3.3172	1.0924	1.0924	3.2383	3.8290	2.2023	2.2023	3.8290	3.2383
C6	2.4661	1.4587	1.5509	2.8358	2.8358		2.3741	2.3741	2.2023	2.2023	3.8290	3.2383	3.2383	3.8290	1.0924	1.0924	3.3172	2.6134	2.6134	3.3172
C7	2.4661	1.4587	2.8358	2.8358	1.5509	2.3741		2.3741	3.8290	3.2383	3.2383	3.8290	2.2023	2.2023	2.6134	3.3172	1.0924	1.0924	3.3172	2.6134
C8	2.4661	1.4587	2.8358	1.5509	2.8358	2.3741	2.3741		3.2383	3.8290	2.2023	2.2023	3.8290	3.2383	3.3172	2.6134	2.6134	3.3172	1.0924	1.0924
H9	2.0761	3.2126	1.0924	2.6134	3.3172	2.2023	3.8290	3.2383		1.7583	3.5920	2.3741	3.5920	4.1324	2.9413	2.3578	4.7578	4.2967	3.3460	4.2967
H10	2.0761	3.2126	1.0924	3.3172	2.6134	2.2023	3.2383	3.8290	1.7583		4.1324	3.5920	2.3741	3.5920	2.3578	2.9413	4.2967	3.3460	4.2967	4.7578
H11	2.0761	3.2126	3.3172	1.0924	2.6134	3.8290	3.2383	2.2023	3.5920	4.1324		1.7583	3.5920	2.3741	4.7578	4.2967	3.3460	4.2967	2.9413	2.3578
H12	2.0761	3.2126	2.6134	1.0924	3.3172	3.2383	3.8290	2.2023	2.3741	3.5920	1.7583		4.1324	3.5920	4.2967	3.3460	4.2967	4.7578	2.3578	2.9413
H13	2.0761	3.2126	2.6134	3.3172	1.0924	3.2383	2.2023	3.8290	3.5920	2.3741	3.5920	4.1324		1.7583	3.3460	4.2967	2.9413	2.3578	4.7578	4.2967
H14	2.0761	3.2126	3.3172	2.6134	1.0924	3.8290	2.2023	3.2383	4.1324	3.5920	2.3741	3.5920	1.7583		4.2967	4.7578	2.3578	2.9413	4.2967	3.3460
H15	3.2126	2.0761	2.2023	3.8290	3.2383	1.0924	2.6134	3.3172	2.9413	2.3578	4.7578	4.2967	3.3460	4.2967		1.7583	3.5920	2.3741	3.5920	4.1324
H16	3.2126	2.0761	2.2023	3.2383	3.8290	1.0924	3.3172	2.6134	2.3578	2.9413	4.2967	3.3460	4.2967	4.7578	1.7583		4.1324	3.5920	2.3741	3.5920
H17	3.2126	2.0761	3.8290	3.2383	2.2023	3.3172	1.0924	2.6134	4.7578	4.2967	3.3460	4.2967	2.9413	2.3578	3.5920	4.1324		1.7583	3.5920	2.3741
H18	3.2126	2.0761	3.2383	3.8290	2.2023	2.6134	1.0924	3.3172	4.2967	3.3460	4.2967	4.7578	2.3578	2.9413	2.3741	3.5920	1.7583		4.1324	3.5920
H19	3.2126	2.0761	3.2383	2.2023	3.8290	2.6134	3.3172	1.0924	3.3460	4.2967	2.9413	2.3578	4.7578	4.2967	3.5920	2.3741	3.5920	4.1324		1.7583
H20	3.2126	2.0761	3.8290	2.2023	3.2383	3.3172	2.6134	1.0924	4.2967	4.7578	2.3578	2.9413	4.2967	3.3460	4.1324	3.5920	2.3741	3.5920	1.7583

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.009	N1	C3	H9	108.073
N1	C3	H10	108.073	N1	C4	C8	110.009
N1	C4	H11	108.073	N1	C4	H12	108.073
N1	C5	C7	110.009	N1	C5	H13	108.073
N1	C5	H14	108.073	N2	C6	C3	110.009
N2	C6	H15	108.073	N2	C6	H16	108.073
N2	C7	C5	110.009	N2	C7	H17	108.073
N2	C7	H18	108.073	N2	C8	C4	110.009
N2	C8	H19	108.073	N2	C8	H20	108.073
C3	N1	C4	108.928	C3	N1	C5	108.928
C3	C6	H15	111.674	C3	C6	H16	111.674
C4	N1	C5	108.928	C4	C8	H19	111.673
C4	C8	H20	111.674	C5	C6	H15	101.653
C5	C6	H16	151.134	C6	N2	C7	108.928
C6	N2	C8	108.928	C6	C3	H9	111.674
C6	C3	H10	111.674	C7	N2	C8	108.928
C7	C5	H13	111.673	C7	C5	H14	111.674
C8	C4	H11	111.674	C8	C4	H12	111.673
H9	C3	H10	107.182	H11	C4	H12	107.182
H13	C5	H14	107.182	H15	C6	H16	107.182
H17	C7	H18	107.182	H19	C8	H20	107.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.227
2	N	-0.227
3	C	-0.381
4	C	-0.381
5	C	-0.381
6	C	-0.381
7	C	-0.381
8	C	-0.381
9	H	0.228
10	H	0.228
11	H	0.228
12	H	0.228
13	H	0.228
14	H	0.228
15	H	0.228
16	H	0.228
17	H	0.228
18	H	0.228
19	H	0.228
20	H	0.228

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	-46.820	0.000	0.000
y	0.000	-46.820	0.000
z	0.000	0.000	-57.693

Traceless
	x	y	z
x	5.436	0.000	0.000
y	0.000	5.436	0.000
z	0.000	0.000	-10.873

Polar
3z²-r²	-21.746
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	11.416	0.000	0.000
y	0.000	11.414	0.000
z	0.000	0.000	10.076

<r²> (average value of r²) Å²

<r²>	211.823
(<r²>)^1/2	14.554

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-345.224466
Energy at 298.15K
HF Energy	-345.224466
Nuclear repulsion energy	427.494821

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 B1B95/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*

A	B	C
0.09005	0.08469	0.08469

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

Geometric Data calculated at B1B95/6-311G*

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	0.039	1.370	0.774
C4	1.167	-0.719	0.774
C5	-1.206	-0.651	0.774
C6	-0.039	1.370	-0.774
C7	-1.167	-0.719	-0.774
C8	1.206	-0.651	-0.774
H9	0.964	1.830	1.130
H10	-0.789	1.923	1.222
H11	1.103	-1.750	1.130
H12	2.060	-0.278	1.222
H13	-2.067	-0.080	1.130
H14	-1.271	-1.645	1.222
H15	-0.964	1.830	-1.130
H16	0.789	1.923	-1.222
H17	-1.103	-1.750	-1.130
H18	-2.060	-0.278	-1.222
H19	2.067	-0.080	-1.130
H20	1.271	-1.645	-1.222

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		2.5501	1.4589	1.4589	1.4589	2.4652	2.4652	2.4652	2.0736	2.0798	2.0736	2.0798	2.0736	2.0798	3.1722	3.2491	3.1722	3.2491	3.1722	3.2491
N2	2.5501		2.4652	2.4652	2.4652	1.4589	1.4589	1.4589	3.1722	3.2491	3.1722	3.2491	3.1722	3.2491	2.0736	2.0798	2.0736	2.0798	2.0736	2.0798
C3	1.4589	2.4652		2.3733	2.3733	1.5505	2.8659	2.8003	1.0925	1.0924	3.3151	2.6459	2.5817	3.3177	2.2010	2.2031	3.8292	3.3328	3.1371	3.8199
C4	1.4589	2.4652	2.3733		2.3733	2.8659	2.8003	1.5505	2.5817	3.3177	1.0925	1.0924	3.3151	2.6459	3.8292	3.3328	3.1371	3.8199	2.2010	2.2031
C5	1.4589	2.4652	2.3733	2.3733		2.8003	1.5505	2.8659	3.3151	2.6459	2.5817	3.3177	1.0925	1.0924	3.1371	3.8199	2.2010	2.2031	3.8292	3.3328
C6	2.4652	1.4589	1.5505	2.8659	2.8003		2.3733	2.3733	2.2010	2.2031	3.8292	3.3328	3.1371	3.8199	1.0925	1.0924	3.3151	2.6459	2.5817	3.3177
C7	2.4652	1.4589	2.8659	2.8003	1.5505	2.3733		2.3733	3.8292	3.3328	3.1371	3.8199	2.2010	2.2031	2.5817	3.3177	1.0925	1.0924	3.3151	2.6459
C8	2.4652	1.4589	2.8003	1.5505	2.8659	2.3733	2.3733		3.1371	3.8199	2.2010	2.2031	3.8292	3.3328	3.3151	2.6459	2.5817	3.3177	1.0925	1.0924
H9	2.0736	3.1722	1.0925	2.5817	3.3151	2.2010	3.8292	3.1371		1.7580	3.5828	2.3783	3.5828	4.1331	2.9704	2.3601	4.7114	4.3729	3.1585	4.2078
H10	2.0798	3.2491	1.0924	3.3177	2.6459	2.2031	3.3328	3.8199	1.7580		4.1331	3.6011	2.3783	3.6011	2.3601	2.9092	4.3729	3.5261	4.2078	4.7909
H11	2.0736	3.1722	3.3151	1.0925	2.5817	3.8292	3.1371	2.2010	3.5828	4.1331		1.7580	3.5828	2.3783	4.7114	4.3729	3.1585	4.2078	2.9704	2.3601
H12	2.0798	3.2491	2.6459	1.0924	3.3177	3.3328	3.8199	2.2031	2.3783	3.6011	1.7580		4.1331	3.6011	4.3729	3.5261	4.2078	4.7909	2.3601	2.9092
H13	2.0736	3.1722	2.5817	3.3151	1.0925	3.1371	2.2010	3.8292	3.5828	2.3783	3.5828	4.1331		1.7580	3.1585	4.2078	2.9704	2.3601	4.7114	4.3729
H14	2.0798	3.2491	3.3177	2.6459	1.0924	3.8199	2.2031	3.3328	4.1331	3.6011	2.3783	3.6011	1.7580		4.2078	4.7909	2.3601	2.9092	4.3729	3.5261
H15	3.1722	2.0736	2.2010	3.8292	3.1371	1.0925	2.5817	3.3151	2.9704	2.3601	4.7114	4.3729	3.1585	4.2078		1.7580	3.5828	2.3783	3.5828	4.1331
H16	3.2491	2.0798	2.2031	3.3328	3.8199	1.0924	3.3177	2.6459	2.3601	2.9092	4.3729	3.5261	4.2078	4.7909	1.7580		4.1331	3.6011	2.3783	3.6011
H17	3.1722	2.0736	3.8292	3.1371	2.2010	3.3151	1.0925	2.5817	4.7114	4.3729	3.1585	4.2078	2.9704	2.3601	3.5828	4.1331		1.7580	3.5828	2.3783
H18	3.2491	2.0798	3.3328	3.8199	2.2031	2.6459	1.0924	3.3177	4.3729	3.5261	4.2078	4.7909	2.3601	2.9092	2.3783	3.6011	1.7580		4.1331	3.6011
H19	3.1722	2.0736	3.1371	2.2010	3.8292	2.5817	3.3151	1.0925	3.1585	4.2078	2.9704	2.3601	4.7114	4.3729	3.5828	2.3783	3.5828	4.1331		1.7580
H20	3.2491	2.0798	3.8199	2.2031	3.3328	3.3177	2.6459	1.0924	4.2078	4.7909	2.3601	2.9092	4.3729	3.5261	4.1331	3.6011	2.3783	3.6011	1.7580

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.965	N1	C3	H9	107.866
N1	C3	H10	108.355	N1	C4	C8	109.965
N1	C4	H11	107.866	N1	C4	H12	108.355
N1	C5	C7	109.965	N1	C5	H13	107.866
N1	C5	H14	108.355	N2	C6	C3	109.965
N2	C6	H15	107.866	N2	C6	H16	108.355
N2	C7	C5	109.965	N2	C7	H17	107.866
N2	C7	H18	108.355	N2	C8	C4	109.965
N2	C8	H19	107.866	N2	C8	H20	108.355
C3	N1	C4	108.861	C3	N1	C5	108.861
C3	C6	H15	111.594	C3	C6	H16	111.764
C4	N1	C5	108.861	C4	C8	H19	111.594
C4	C8	H20	111.764	C5	C6	H15	97.571
C5	C6	H16	155.265	C6	N2	C7	108.861
C6	N2	C8	108.861	C6	C3	H9	111.594
C6	C3	H10	111.764	C7	N2	C8	108.861
C7	C5	H13	111.594	C7	C5	H14	111.764
C8	C4	H11	111.595	C8	C4	H12	111.764
H9	C3	H10	107.142	H11	C4	H12	107.142
H13	C5	H14	107.142	H15	C6	H16	107.142
H17	C7	H18	107.142	H19	C8	H20	107.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.225
2	N	-0.225
3	C	-0.382
4	C	-0.382
5	C	-0.382
6	C	-0.382
7	C	-0.382
8	C	-0.382
9	H	0.227
10	H	0.230
11	H	0.227
12	H	0.230
13	H	0.227
14	H	0.230
15	H	0.227
16	H	0.230
17	H	0.227
18	H	0.230
19	H	0.227
20	H	0.230

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	-46.816	0.000	0.000
y	0.000	-46.816	0.000
z	0.000	0.000	-57.695

Traceless
	x	y	z
x	5.439	0.000	0.000
y	0.000	5.439	0.000
z	0.000	0.000	-10.878

Polar
3z²-r²	-21.757
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	11.418	0.000	0.000
y	0.000	11.417	0.000
z	0.000	0.000	10.070

<r²> (average value of r²) Å²

<r²>	211.665
(<r²>)^1/2	14.549

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)