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/TZVP

	hartrees
Energy at 0K	-345.441333
Energy at 298.15K	-345.458435
HF Energy	-345.441333
Nuclear repulsion energy	424.379876

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3042	2937	0.00
2	A₁'	1504	1452	0.00
3	A₁'	1358	1311	0.00
4	A₁'	954	921	0.00
5	A₁'	808	780	0.00
6	A₁'	610	589	0.00
7	A₁"	3058	2953	0.00
8	A₁"	1265	1221	0.00
9	A₁"	1025	989	0.00
10	A₁"	70	68	0.00
11	A₂'	3080	2974	0.00
12	A₂'	1198	1157	0.00
13	A₂'	813	785	0.00
14	A₂"	3029	2924	113.82
15	A₂"	1496	1444	7.63
16	A₂"	1386	1338	3.75
17	A₂"	995	960	17.69
18	A₂"	757	731	65.38
19	E'	3088	2981	100.48
19	E'	3088	2981	100.46
20	E'	3034	2929	119.38
20	E'	3034	2929	119.40
21	E'	1497	1445	11.38
21	E'	1497	1445	11.38
22	E'	1353	1307	9.16
22	E'	1353	1307	9.15
23	E'	1329	1283	0.07
23	E'	1329	1283	0.07
24	E'	1068	1031	43.07
24	E'	1068	1031	43.07
25	E'	888	857	3.40
25	E'	888	857	3.40
26	E'	829	800	4.88
26	E'	829	800	4.88
27	E'	425	411	0.00
27	E'	425	411	0.00
28	E"	3062	2956	0.00
28	E"	3062	2956	0.00
29	E"	3026	2921	0.00
29	E"	3026	2921	0.00
30	E"	1486	1434	0.00
30	E"	1486	1434	0.00
31	E"	1343	1297	0.00
31	E"	1343	1297	0.00
32	E"	1328	1282	0.00
32	E"	1328	1282	0.00
33	E"	1206	1164	0.00
33	E"	1206	1164	0.00
34	E"	1032	996	0.00
34	E"	1032	996	0.00
35	E"	587	567	0.00
35	E"	587	567	0.00
36	E"	331	320	0.00
36	E"	331	320	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40134.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 38746.0 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/TZVP

A	B	C
0.08854	0.08338	0.08338

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.283
N2	0.000	0.000	-1.283
C3	0.000	1.383	0.781
C4	1.198	-0.692	0.781
C5	-1.198	-0.692	0.781
C6	0.000	1.383	-0.781
C7	-1.198	-0.692	-0.781
C8	1.198	-0.692	-0.781
H9	0.881	1.891	1.182
H10	-0.881	1.891	1.182
H11	1.198	-1.708	1.182
H12	2.078	-0.183	1.182
H13	-2.078	-0.183	1.182
H14	-1.198	-1.708	1.182
H15	-0.881	1.891	-1.182
H16	0.881	1.891	-1.182
H17	-1.198	-1.708	-1.182
H18	-2.078	-0.183	-1.182
H19	2.078	-0.183	-1.182
H20	1.198	-1.708	-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		2.5664	1.4714	1.4714	1.4714	2.4851	2.4851	2.4851	2.0888	2.0888	2.0888	2.0888	2.0888	2.0888	3.2295	3.2295	3.2295	3.2295	3.2295	3.2295
N2	2.5664		2.4851	2.4851	2.4851	1.4714	1.4714	1.4714	3.2295	3.2295	3.2295	3.2295	3.2295	3.2295	2.0888	2.0888	2.0888	2.0888	2.0888	2.0888
C3	1.4714	2.4851		2.3958	2.3958	1.5628	2.8604	2.8604	1.0927	1.0927	3.3395	2.6331	2.6331	3.3395	2.2109	2.2109	3.8531	3.2600	3.2600	3.8531
C4	1.4714	2.4851	2.3958		2.3958	2.8604	2.8604	1.5628	2.6331	3.3395	1.0927	1.0927	3.3395	2.6331	3.8531	3.2600	3.2600	3.8531	2.2109	2.2109
C5	1.4714	2.4851	2.3958	2.3958		2.8604	1.5628	2.8604	3.3395	2.6331	2.6331	3.3395	1.0927	1.0927	3.2600	3.8531	2.2109	2.2109	3.8531	3.2600
C6	2.4851	1.4714	1.5628	2.8604	2.8604		2.3958	2.3958	2.2109	2.2109	3.8531	3.2600	3.2600	3.8531	1.0927	1.0927	3.3395	2.6331	2.6331	3.3395
C7	2.4851	1.4714	2.8604	2.8604	1.5628	2.3958		2.3958	3.8531	3.2600	3.2600	3.8531	2.2109	2.2109	2.6331	3.3395	1.0927	1.0927	3.3395	2.6331
C8	2.4851	1.4714	2.8604	1.5628	2.8604	2.3958	2.3958		3.2600	3.8531	2.2109	2.2109	3.8531	3.2600	3.3395	2.6331	2.6331	3.3395	1.0927	1.0927
H9	2.0888	3.2295	1.0927	2.6331	3.3395	2.2109	3.8531	3.2600		1.7611	3.6137	2.3956	3.6137	4.1566	2.9477	2.3638	4.7818	4.3181	3.3655	4.3181
H10	2.0888	3.2295	1.0927	3.3395	2.6331	2.2109	3.2600	3.8531	1.7611		4.1566	3.6137	2.3956	3.6137	2.3638	2.9477	4.3181	3.3655	4.3181	4.7818
H11	2.0888	3.2295	3.3395	1.0927	2.6331	3.8531	3.2600	2.2109	3.6137	4.1566		1.7611	3.6137	2.3956	4.7818	4.3181	3.3655	4.3181	2.9477	2.3638
H12	2.0888	3.2295	2.6331	1.0927	3.3395	3.2600	3.8531	2.2109	2.3956	3.6137	1.7611		4.1566	3.6137	4.3181	3.3655	4.3181	4.7818	2.3638	2.9477
H13	2.0888	3.2295	2.6331	3.3395	1.0927	3.2600	2.2109	3.8531	3.6137	2.3956	3.6137	4.1566		1.7611	3.3655	4.3181	2.9477	2.3638	4.7818	4.3181
H14	2.0888	3.2295	3.3395	2.6331	1.0927	3.8531	2.2109	3.2600	4.1566	3.6137	2.3956	3.6137	1.7611		4.3181	4.7818	2.3638	2.9477	4.3181	3.3655
H15	3.2295	2.0888	2.2109	3.8531	3.2600	1.0927	2.6331	3.3395	2.9477	2.3638	4.7818	4.3181	3.3655	4.3181		1.7611	3.6137	2.3956	3.6137	4.1566
H16	3.2295	2.0888	2.2109	3.2600	3.8531	1.0927	3.3395	2.6331	2.3638	2.9477	4.3181	3.3655	4.3181	4.7818	1.7611		4.1566	3.6137	2.3956	3.6137
H17	3.2295	2.0888	3.8531	3.2600	2.2109	3.3395	1.0927	2.6331	4.7818	4.3181	3.3655	4.3181	2.9477	2.3638	3.6137	4.1566		1.7611	3.6137	2.3956
H18	3.2295	2.0888	3.2600	3.8531	2.2109	2.6331	1.0927	3.3395	4.3181	3.3655	4.3181	4.7818	2.3638	2.9477	2.3956	3.6137	1.7611		4.1566	3.6137
H19	3.2295	2.0888	3.2600	2.2109	3.8531	2.6331	3.3395	1.0927	3.3655	4.3181	2.9477	2.3638	4.7818	4.3181	3.6137	2.3956	3.6137	4.1566		1.7611
H20	3.2295	2.0888	3.8531	2.2109	3.2600	3.3395	2.6331	1.0927	4.3181	4.7818	2.3638	2.9477	4.3181	3.3655	4.1566	3.6137	2.3956	3.6137	1.7611

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.940	N1	C3	H9	108.195
N1	C3	H10	108.195	N1	C4	C8	109.940
N1	C4	H11	108.195	N1	C4	H12	108.195
N1	C5	C7	109.940	N1	C5	H13	108.195
N1	C5	H14	108.195	N2	C6	C3	109.940
N2	C6	H15	108.195	N2	C6	H16	108.195
N2	C7	C5	109.940	N2	C7	H17	108.195
N2	C7	H18	108.195	N2	C8	C4	109.940
N2	C8	H19	108.195	N2	C8	H20	108.195
C3	N1	C4	108.999	C3	N1	C5	108.999
C3	C6	H15	111.501	C3	C6	H16	111.501
C4	N1	C5	108.999	C4	C8	H19	111.501
C4	C8	H20	111.501	C5	C6	H15	101.547
C5	C6	H16	151.054	C6	N2	C7	108.999
C6	N2	C8	108.999	C6	C3	H9	111.501
C6	C3	H10	111.501	C7	N2	C8	108.999
C7	C5	H13	111.501	C7	C5	H14	111.501
C8	C4	H11	111.501	C8	C4	H12	111.501
H9	C3	H10	107.377	H11	C4	H12	107.377
H13	C5	H14	107.377	H15	C6	H16	107.377
H17	C7	H18	107.377	H19	C8	H20	107.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.117
2	N	-0.117
3	C	-0.224
4	C	-0.224
5	C	-0.224
6	C	-0.224
7	C	-0.224
8	C	-0.224
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.131
14	H	0.131
15	H	0.131
16	H	0.131
17	H	0.131
18	H	0.131
19	H	0.131
20	H	0.131

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	-47.397	0.000	0.000
y	0.000	-47.397	0.000
z	0.000	0.000	-58.908

Traceless
	x	y	z
x	5.756	0.000	0.000
y	0.000	5.756	0.000
z	0.000	0.000	-11.511

Polar
3z²-r²	-23.022
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	12.121	0.000	0.000
y	0.000	12.122	0.000
z	0.000	0.000	11.130

<r²> (average value of r²) Å²

<r²>	214.908
(<r²>)^1/2	14.660

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-345.441323
Energy at 298.15K	-345.458397
HF Energy	-345.441323
Nuclear repulsion energy	424.380257

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	2953	0.00
2	A₁	3042	2937	0.00
3	A₁	1505	1453	0.00
4	A₁	1358	1311	0.00
5	A₁	1265	1221	0.00
6	A₁	1024	989	0.00
7	A₁	954	921	0.00
8	A₁	808	780	0.00
9	A₁	610	589	0.00
10	A₁	58	56	0.00
11	A₂	3081	2974	0.01
12	A₂	3029	2924	113.86
13	A₂	1497	1445	7.61
14	A₂	1386	1338	3.78
15	A₂	1197	1156	0.00
16	A₂	995	960	17.79
17	A₂	811	783	0.02
18	A₂	756	730	65.24
19	E	3088	2981	100.21
19	E	3088	2981	100.23
20	E	3062	2956	0.03
20	E	3062	2956	0.03
21	E	3034	2929	119.60
21	E	3034	2929	119.59
22	E	3026	2921	0.01
22	E	3026	2921	0.01
23	E	1497	1445	11.39
23	E	1497	1445	11.40
24	E	1485	1434	0.00
24	E	1485	1434	0.00
25	E	1353	1306	9.12
25	E	1353	1306	9.12
26	E	1343	1296	0.00
26	E	1343	1296	0.00
27	E	1329	1283	0.05
27	E	1329	1283	0.05
28	E	1328	1282	0.01
28	E	1328	1282	0.01
29	E	1206	1164	0.00
29	E	1206	1164	0.00
30	E	1068	1031	43.06
30	E	1068	1031	43.06
31	E	1032	996	0.01
31	E	1032	996	0.01
32	E	888	857	3.36
32	E	888	857	3.36
33	E	830	801	4.95
33	E	830	801	4.95
34	E	587	566	0.00
34	E	587	566	0.00
35	E	425	410	0.00
35	E	425	410	0.00
36	E	330	318	0.00
36	E	330	318	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40124.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 38736.3 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/TZVP

A	B	C
0.08853	0.08339	0.08339

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.283
N2	0.000	0.000	-1.283
C3	-0.003	1.383	0.781
C4	1.200	-0.689	0.781
C5	-1.196	-0.695	0.781
C6	0.003	1.383	-0.781
C7	-1.200	-0.689	-0.781
C8	1.196	-0.695	-0.781
H9	0.873	1.896	1.186
H10	-0.888	1.887	1.178
H11	1.206	-1.704	1.186
H12	2.079	-0.174	1.178
H13	-2.078	-0.192	1.186
H14	-1.190	-1.713	1.178
H15	-0.873	1.896	-1.186
H16	0.888	1.887	-1.178
H17	-1.206	-1.704	-1.186
H18	-2.079	-0.174	-1.178
H19	2.078	-0.192	-1.186
H20	1.190	-1.713	-1.178

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		2.5663	1.4714	1.4714	1.4714	2.4850	2.4850	2.4850	2.0894	2.0885	2.0894	2.0885	2.0894	2.0885	3.2330	3.2260	3.2330	3.2260	3.2330	3.2260
N2	2.5663		2.4850	2.4850	2.4850	1.4714	1.4714	1.4714	3.2330	3.2260	3.2330	3.2260	3.2330	3.2260	2.0894	2.0885	2.0894	2.0885	2.0894	2.0885
C3	1.4714	2.4850		2.3958	2.3958	1.5627	2.8576	2.8633	1.0927	1.0927	3.3398	2.6302	2.6364	3.3394	2.2111	2.2107	3.8529	3.2513	3.2688	3.8534
C4	1.4714	2.4850	2.3958		2.3958	2.8576	2.8633	1.5627	2.6364	3.3394	1.0927	1.0927	3.3398	2.6302	3.8529	3.2513	3.2688	3.8534	2.2111	2.2107
C5	1.4714	2.4850	2.3958	2.3958		2.8633	1.5627	2.8576	3.3398	2.6302	2.6364	3.3394	1.0927	1.0927	3.2688	3.8534	2.2111	2.2107	3.8529	3.2513
C6	2.4850	1.4714	1.5627	2.8576	2.8633		2.3958	2.3958	2.2111	2.2107	3.8529	3.2513	3.2688	3.8534	1.0927	1.0927	3.3398	2.6302	2.6364	3.3394
C7	2.4850	1.4714	2.8576	2.8633	1.5627	2.3958		2.3958	3.8529	3.2513	3.2688	3.8534	2.2111	2.2107	2.6364	3.3394	1.0927	1.0927	3.3398	2.6302
C8	2.4850	1.4714	2.8633	1.5627	2.8576	2.3958	2.3958		3.2688	3.8534	2.2111	2.2107	3.8529	3.2513	3.3398	2.6302	2.6364	3.3394	1.0927	1.0927
H9	2.0894	3.2330	1.0927	2.6364	3.3398	2.2111	3.8529	3.2688		1.7609	3.6149	2.3959	3.6149	4.1568	2.9449	2.3638	4.7856	4.3108	3.3821	4.3256
H10	2.0885	3.2260	1.0927	3.3394	2.6302	2.2107	3.2513	3.8534	1.7609		4.1568	3.6127	2.3959	3.6127	2.3638	2.9503	4.3108	3.3491	4.3256	4.7781
H11	2.0894	3.2330	3.3398	1.0927	2.6364	3.8529	3.2688	2.2111	3.6149	4.1568		1.7609	3.6149	2.3959	4.7856	4.3108	3.3821	4.3256	2.9449	2.3638
H12	2.0885	3.2260	2.6302	1.0927	3.3394	3.2513	3.8534	2.2107	2.3959	3.6127	1.7609		4.1568	3.6127	4.3108	3.3491	4.3256	4.7781	2.3638	2.9503
H13	2.0894	3.2330	2.6364	3.3398	1.0927	3.2688	2.2111	3.8529	3.6149	2.3959	3.6149	4.1568		1.7609	3.3821	4.3256	2.9449	2.3638	4.7856	4.3108
H14	2.0885	3.2260	3.3394	2.6302	1.0927	3.8534	2.2107	3.2513	4.1568	3.6127	2.3959	3.6127	1.7609		4.3256	4.7781	2.3638	2.9503	4.3108	3.3491
H15	3.2330	2.0894	2.2111	3.8529	3.2688	1.0927	2.6364	3.3398	2.9449	2.3638	4.7856	4.3108	3.3821	4.3256		1.7609	3.6149	2.3959	3.6149	4.1568
H16	3.2260	2.0885	2.2107	3.2513	3.8534	1.0927	3.3394	2.6302	2.3638	2.9503	4.3108	3.3491	4.3256	4.7781	1.7609		4.1568	3.6127	2.3959	3.6127
H17	3.2330	2.0894	3.8529	3.2688	2.2111	3.3398	1.0927	2.6364	4.7856	4.3108	3.3821	4.3256	2.9449	2.3638	3.6149	4.1568		1.7609	3.6149	2.3959
H18	3.2260	2.0885	3.2513	3.8534	2.2107	2.6302	1.0927	3.3394	4.3108	3.3491	4.3256	4.7781	2.3638	2.9503	2.3959	3.6127	1.7609		4.1568	3.6127
H19	3.2330	2.0894	3.2688	2.2111	3.8529	2.6364	3.3398	1.0927	3.3821	4.3256	2.9449	2.3638	4.7856	4.3108	3.6149	2.3959	3.6149	4.1568		1.7609
H20	3.2260	2.0885	3.8534	2.2107	3.2513	3.3394	2.6302	1.0927	4.3256	4.7781	2.3638	2.9503	4.3108	3.3491	4.1568	3.6127	2.3959	3.6127	1.7609

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.937	N1	C3	H9	108.236
N1	C3	H10	108.166	N1	C4	C8	109.937
N1	C4	H11	108.236	N1	C4	H12	108.166
N1	C5	C7	109.937	N1	C5	H13	108.236
N1	C5	H14	108.166	N2	C6	C3	109.937
N2	C6	H15	108.236	N2	C6	H16	108.166
N2	C7	C5	109.937	N2	C7	H17	108.236
N2	C7	H18	108.166	N2	C8	C4	109.937
N2	C8	H19	108.236	N2	C8	H20	108.166
C3	N1	C4	109.000	C3	N1	C5	109.000
C3	C6	H15	111.516	C3	C6	H16	111.488
C4	N1	C5	109.000	C4	C8	H19	111.516
C4	C8	H20	111.488	C5	C6	H15	101.923
C5	C6	H16	150.689	C6	N2	C7	109.000
C6	N2	C8	109.000	C6	C3	H9	111.516
C6	C3	H10	111.488	C7	N2	C8	109.000
C7	C5	H13	111.516	C7	C5	H14	111.488
C8	C4	H11	111.516	C8	C4	H12	111.488
H9	C3	H10	107.364	H11	C4	H12	107.364
H13	C5	H14	107.364	H15	C6	H16	107.364
H17	C7	H18	107.364	H19	C8	H20	107.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.117
2	N	-0.117
3	C	-0.224
4	C	-0.224
5	C	-0.224
6	C	-0.224
7	C	-0.224
8	C	-0.224
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.131
14	H	0.131
15	H	0.131
16	H	0.131
17	H	0.131
18	H	0.131
19	H	0.131
20	H	0.131

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	-47.396	0.000	0.000
y	0.000	-47.396	0.000
z	0.000	0.000	-58.908

Traceless
	x	y	z
x	5.756	0.000	0.000
y	0.000	5.756	0.000
z	0.000	0.000	-11.513

Polar
3z²-r²	-23.025
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	12.121	0.000	0.000
y	0.000	12.122	0.000
z	0.000	0.000	11.129

<r²> (average value of r²) Å²

<r²>	214.909
(<r²>)^1/2	14.660

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)