CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at B3LYPultrafine/CEP-121G*

	hartrees
Energy at 0K	-60.909145
Energy at 298.15K	-60.926172
HF Energy	-60.909145
Nuclear repulsion energy	229.941684

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 B3LYPultrafine/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3042	2949	0.00
2	A₁	3025	2933	0.00
3	A₁	1513	1467	0.00
4	A₁	1362	1320	0.00
5	A₁	1259	1221	0.00
6	A₁	1024	992	0.00
7	A₁	956	926	0.00
8	A₁	797	773	0.00
9	A₁	592	574	0.00
10	A₁	72	69	0.00
11	A₂	3065	2971	0.00
12	A₂	3009	2917	160.19
13	A₂	1506	1459	3.90
14	A₂	1382	1339	8.03
15	A₂	1191	1155	0.00
16	A₂	979	949	20.01
17	A₂	805	780	0.00
18	A₂	759	736	66.73
19	E	3073	2979	146.69
19	E	3073	2979	146.77
20	E	3046	2953	0.00
20	E	3046	2953	0.00
21	E	3015	2923	157.95
21	E	3015	2923	157.91
22	E	3006	2914	0.00
22	E	3006	2914	0.00
23	E	1501	1455	8.75
23	E	1501	1455	8.75
24	E	1490	1444	0.00
24	E	1490	1444	0.00
25	E	1349	1308	8.30
25	E	1349	1308	8.30
26	E	1339	1298	0.00
26	E	1339	1298	0.00
27	E	1331	1291	0.01
27	E	1331	1291	0.02
28	E	1322	1281	0.00
28	E	1322	1281	0.00
29	E	1197	1161	0.00
29	E	1197	1161	0.00
30	E	1072	1039	49.25
30	E	1072	1039	49.24
31	E	1033	1001	0.00
31	E	1033	1001	0.00
32	E	882	855	4.03
32	E	882	855	4.03
33	E	824	798	4.49
33	E	824	798	4.49
34	E	582	564	0.00
34	E	582	564	0.00
35	E	421	408	0.00
35	E	421	408	0.00
36	E	334	324	0.00
36	E	334	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39983.5 cm^-1
Scaled (by 0.9694) 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 B3LYPultrafine/CEP-121G*

A	B	C
0.08745	0.08204	0.08204

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

Geometric Data calculated at B3LYPultrafine/CEP-121G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.300
N2	0.000	0.000	-1.300
C3	-0.000	1.392	0.788
C4	1.205	-0.695	0.788
C5	-1.205	-0.696	0.788
C6	0.000	1.392	-0.788
C7	-1.205	-0.695	-0.788
C8	1.205	-0.696	-0.788
H9	0.884	1.905	1.190
H10	-0.886	1.904	1.189
H11	1.208	-1.718	1.190
H12	2.092	-0.184	1.189
H13	-2.092	-0.187	1.190
H14	-1.206	-1.719	1.189
H15	-0.884	1.905	-1.190
H16	0.886	1.904	-1.189
H17	-1.208	-1.718	-1.190
H18	-2.092	-0.184	-1.189
H19	2.092	-0.187	-1.190
H20	1.206	-1.719	-1.189

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		2.5995	1.4829	1.4829	1.4829	2.5088	2.5088	2.5088	2.1028	2.1028	2.1028	2.1028	2.1028	2.1028	3.2573	3.2564	3.2573	3.2564	3.2573	3.2564
N2	2.5995		2.5088	2.5088	2.5088	1.4829	1.4829	1.4829	3.2573	3.2564	3.2573	3.2564	3.2573	3.2564	2.1028	2.1028	2.1028	2.1028	2.1028	2.1028
C3	1.4829	2.5088		2.4105	2.4105	1.5754	2.8792	2.8800	1.0990	1.0990	3.3603	2.6500	2.6508	3.3603	2.2262	2.2262	3.8781	3.2810	3.2834	3.8782
C4	1.4829	2.5088	2.4105		2.4105	2.8792	2.8800	1.5754	2.6508	3.3603	1.0990	1.0990	3.3603	2.6500	3.8781	3.2810	3.2834	3.8782	2.2262	2.2262
C5	1.4829	2.5088	2.4105	2.4105		2.8800	1.5754	2.8792	3.3603	2.6500	2.6508	3.3603	1.0990	1.0990	3.2834	3.8782	2.2262	2.2262	3.8781	3.2810
C6	2.5088	1.4829	1.5754	2.8792	2.8800		2.4105	2.4105	2.2262	2.2262	3.8781	3.2810	3.2834	3.8782	1.0990	1.0990	3.3603	2.6500	2.6508	3.3603
C7	2.5088	1.4829	2.8792	2.8800	1.5754	2.4105		2.4105	3.8781	3.2810	3.2834	3.8782	2.2262	2.2262	2.6508	3.3603	1.0990	1.0990	3.3603	2.6500
C8	2.5088	1.4829	2.8800	1.5754	2.8792	2.4105	2.4105		3.2834	3.8782	2.2262	2.2262	3.8781	3.2810	3.3603	2.6500	2.6508	3.3603	1.0990	1.0990
H9	2.1028	3.2573	1.0990	2.6508	3.3603	2.2262	3.8781	3.2834		1.7702	3.6373	2.4132	3.6373	4.1834	2.9653	2.3794	4.8132	4.3453	3.3912	4.3473
H10	2.1028	3.2564	1.0990	3.3603	2.6500	2.2262	3.2810	3.8782	1.7702		4.1834	3.6371	2.4132	3.6371	2.3794	2.9661	4.3453	3.3866	4.3473	4.8122
H11	2.1028	3.2573	3.3603	1.0990	2.6508	3.8781	3.2834	2.2262	3.6373	4.1834		1.7702	3.6373	2.4132	4.8132	4.3453	3.3912	4.3473	2.9653	2.3794
H12	2.1028	3.2564	2.6500	1.0990	3.3603	3.2810	3.8782	2.2262	2.4132	3.6371	1.7702		4.1834	3.6371	4.3453	3.3866	4.3473	4.8122	2.3794	2.9661
H13	2.1028	3.2573	2.6508	3.3603	1.0990	3.2834	2.2262	3.8781	3.6373	2.4132	3.6373	4.1834		1.7702	3.3912	4.3473	2.9653	2.3794	4.8132	4.3453
H14	2.1028	3.2564	3.3603	2.6500	1.0990	3.8782	2.2262	3.2810	4.1834	3.6371	2.4132	3.6371	1.7702		4.3473	4.8122	2.3794	2.9661	4.3453	3.3866
H15	3.2573	2.1028	2.2262	3.8781	3.2834	1.0990	2.6508	3.3603	2.9653	2.3794	4.8132	4.3453	3.3912	4.3473		1.7702	3.6373	2.4132	3.6373	4.1834
H16	3.2564	2.1028	2.2262	3.2810	3.8782	1.0990	3.3603	2.6500	2.3794	2.9661	4.3453	3.3866	4.3473	4.8122	1.7702		4.1834	3.6371	2.4132	3.6371
H17	3.2573	2.1028	3.8781	3.2834	2.2262	3.3603	1.0990	2.6508	4.8132	4.3453	3.3912	4.3473	2.9653	2.3794	3.6373	4.1834		1.7702	3.6373	2.4132
H18	3.2564	2.1028	3.2810	3.8782	2.2262	2.6500	1.0990	3.3603	4.3453	3.3866	4.3473	4.8122	2.3794	2.9661	2.4132	3.6371	1.7702		4.1834	3.6371
H19	3.2573	2.1028	3.2834	2.2262	3.8781	2.6508	3.3603	1.0990	3.3912	4.3473	2.9653	2.3794	4.8132	4.3453	3.6373	2.4132	3.6373	4.1834		1.7702
H20	3.2564	2.1028	3.8782	2.2262	3.2810	3.3603	2.6500	1.0990	4.3473	4.8122	2.3794	2.9661	4.3453	3.3866	4.1834	3.6371	2.4132	3.6371	1.7702

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.201	N1	C3	H9	108.147
N1	C3	H10	108.142	N1	C4	C8	110.201
N1	C4	H11	108.147	N1	C4	H12	108.142
N1	C5	C7	110.201	N1	C5	H13	108.147
N1	C5	H14	108.142	N2	C6	C3	110.201
N2	C6	H15	108.147	N2	C6	H16	108.142
N2	C7	C5	110.201	N2	C7	H17	108.147
N2	C7	H18	108.142	N2	C8	C4	110.201
N2	C8	H19	108.147	N2	C8	H20	108.142
C3	N1	C4	108.732	C3	N1	C5	108.732
C3	C6	H15	111.456	C3	C6	H16	111.456
C4	N1	C5	108.732	C4	C8	H19	111.456
C4	C8	H20	111.456	C5	C6	H15	101.653
C5	C6	H16	151.033	C6	N2	C7	108.732
C6	N2	C8	108.732	C6	C3	H9	111.456
C6	C3	H10	111.456	C7	N2	C8	108.732
C7	C5	H13	111.456	C7	C5	H14	111.456
C8	C4	H11	111.456	C8	C4	H12	111.456
H9	C3	H10	107.297	H11	C4	H12	107.297
H13	C5	H14	107.297	H15	C6	H16	107.297
H17	C7	H18	107.297	H19	C8	H20	107.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/CEP-121G* Charges (e)

Number	Element	Mulliken
1	N	-0.034
2	N	-0.034
3	C	-0.326
4	C	-0.326
5	C	-0.326
6	C	-0.326
7	C	-0.326
8	C	-0.326
9	H	0.169
10	H	0.169
11	H	0.169
12	H	0.169
13	H	0.169
14	H	0.169
15	H	0.169
16	H	0.169
17	H	0.169
18	H	0.169
19	H	0.169
20	H	0.169

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	-47.151	0.000	0.000
y	0.000	-47.151	0.000
z	0.000	0.000	-58.652

Traceless
	x	y	z
x	5.750	0.000	0.000
y	0.000	5.750	0.000
z	0.000	0.000	-11.501

Polar
3z²-r²	-23.002
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	12.159	0.000	0.000
y	0.000	12.160	0.000
z	0.000	0.000	10.742

<r²> (average value of r²) Å²

<r²>	180.011
(<r²>)^1/2	13.417

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYPultrafine/CEP-121G*

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: B3LYPultrafine/CEP-121G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)