CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-345.159601
Energy at 298.15K	-345.176520
Nuclear repulsion energy	419.708282

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2967	2944	0.00
2	A₁'	1466	1455	0.00
3	A₁'	1319	1309	0.00
4	A₁'	910	903	0.00
5	A₁'	769	763	0.00
6	A₁'	587	583	0.00
7	A₁"	2989	2966	0.00
8	A₁"	1230	1221	0.00
9	A₁"	1001	993	0.00
10	A₁"	119	118	0.00
11	A₂'	3009	2986	0.00
12	A₂'	1164	1155	0.00
13	A₂'	794	788	0.00
14	A₂"	2954	2931	131.00
15	A₂"	1463	1452	0.92
16	A₂"	1348	1338	12.39
17	A₂"	963	955	19.35
18	A₂"	719	714	54.37
19	E'	3016	2993	104.96
19	E'	3016	2993	104.99
20	E'	2958	2935	116.16
20	E'	2958	2935	116.20
21	E'	1462	1450	5.19
21	E'	1462	1450	5.19
22	E'	1312	1302	3.98
22	E'	1312	1302	3.98
23	E'	1293	1283	0.05
23	E'	1293	1283	0.05
24	E'	1012	1004	36.04
24	E'	1012	1004	36.04
25	E'	852	846	2.51
25	E'	852	846	2.51
26	E'	807	801	5.14
26	E'	807	801	5.14
27	E'	414	411	0.00
27	E'	414	411	0.00
28	E"	2992	2969	0.00
28	E"	2992	2969	0.00
29	E"	2952	2929	0.00
29	E"	2952	2929	0.00
30	E"	1453	1442	0.00
30	E"	1453	1442	0.00
31	E"	1302	1292	0.00
31	E"	1302	1292	0.00
32	E"	1292	1282	0.00
32	E"	1292	1282	0.00
33	E"	1166	1157	0.00
33	E"	1166	1157	0.00
34	E"	987	980	0.00
34	E"	987	980	0.00
35	E"	568	564	0.00
35	E"	568	564	0.00
36	E"	334	331	0.00
36	E"	334	331	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39057.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 38756.3 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 BLYP/6-31G**

A	B	C
0.08684	0.08144	0.08144

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

Geometric Data calculated at BLYP/6-31G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.307
N2	0.000	0.000	-1.307
C3	0.000	1.397	0.789
C4	1.210	-0.698	0.789
C5	-1.210	-0.698	0.789
C6	0.000	1.397	-0.789
C7	-1.210	-0.698	-0.789
C8	1.210	-0.698	-0.789
H9	0.890	1.908	1.194
H10	-0.890	1.908	1.194
H11	1.207	-1.725	1.194
H12	2.098	-0.183	1.194
H13	-2.098	-0.183	1.194
H14	-1.207	-1.725	1.194
H15	-0.890	1.908	-1.194
H16	0.890	1.908	-1.194
H17	-1.207	-1.725	-1.194
H18	-2.098	-0.183	-1.194
H19	2.098	-0.183	-1.194
H20	1.207	-1.725	-1.194

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		2.6143	1.4899	1.4899	1.4899	2.5191	2.5191	2.5191	2.1086	2.1086	2.1086	2.1086	2.1086	2.1086	3.2691	3.2691	3.2691	3.2691	3.2691	3.2691
N2	2.6143		2.5191	2.5191	2.5191	1.4899	1.4899	1.4899	3.2691	3.2691	3.2691	3.2691	3.2691	3.2691	2.1086	2.1086	2.1086	2.1086	2.1086	2.1086
C3	1.4899	2.5191		2.4196	2.4196	1.5783	2.8889	2.8889	1.1033	1.1033	3.3716	2.6571	2.6571	3.3716	2.2327	2.2327	3.8904	3.2906	3.2906	3.8904
C4	1.4899	2.5191	2.4196		2.4196	2.8889	2.8889	1.5783	2.6571	3.3716	1.1033	1.1033	3.3716	2.6571	3.8904	3.2906	3.2906	3.8904	2.2327	2.2327
C5	1.4899	2.5191	2.4196	2.4196		2.8889	1.5783	2.8889	3.3716	2.6571	2.6571	3.3716	1.1033	1.1033	3.2906	3.8904	2.2327	2.2327	3.8904	3.2906
C6	2.5191	1.4899	1.5783	2.8889	2.8889		2.4196	2.4196	2.2327	2.2327	3.8904	3.2906	3.2906	3.8904	1.1033	1.1033	3.3716	2.6571	2.6571	3.3716
C7	2.5191	1.4899	2.8889	2.8889	1.5783	2.4196		2.4196	3.8904	3.2906	3.2906	3.8904	2.2327	2.2327	2.6571	3.3716	1.1033	1.1033	3.3716	2.6571
C8	2.5191	1.4899	2.8889	1.5783	2.8889	2.4196	2.4196		3.2906	3.8904	2.2327	2.2327	3.8904	3.2906	3.3716	2.6571	2.6571	3.3716	1.1033	1.1033
H9	2.1086	3.2691	1.1033	2.6571	3.3716	2.2327	3.8904	3.2906		1.7802	3.6470	2.4150	3.6470	4.1952	2.9778	2.3871	4.8268	4.3588	3.3957	4.3588
H10	2.1086	3.2691	1.1033	3.3716	2.6571	2.2327	3.2906	3.8904	1.7802		4.1952	3.6470	2.4150	3.6470	2.3871	2.9778	4.3588	3.3957	4.3588	4.8268
H11	2.1086	3.2691	3.3716	1.1033	2.6571	3.8904	3.2906	2.2327	3.6470	4.1952		1.7802	3.6470	2.4150	4.8268	4.3588	3.3957	4.3588	2.9778	2.3871
H12	2.1086	3.2691	2.6571	1.1033	3.3716	3.2906	3.8904	2.2327	2.4150	3.6470	1.7802		4.1952	3.6470	4.3588	3.3957	4.3588	4.8268	2.3871	2.9778
H13	2.1086	3.2691	2.6571	3.3716	1.1033	3.2906	2.2327	3.8904	3.6470	2.4150	3.6470	4.1952		1.7802	3.3957	4.3588	2.9778	2.3871	4.8268	4.3588
H14	2.1086	3.2691	3.3716	2.6571	1.1033	3.8904	2.2327	3.2906	4.1952	3.6470	2.4150	3.6470	1.7802		4.3588	4.8268	2.3871	2.9778	4.3588	3.3957
H15	3.2691	2.1086	2.2327	3.8904	3.2906	1.1033	2.6571	3.3716	2.9778	2.3871	4.8268	4.3588	3.3957	4.3588		1.7802	3.6470	2.4150	3.6470	4.1952
H16	3.2691	2.1086	2.2327	3.2906	3.8904	1.1033	3.3716	2.6571	2.3871	2.9778	4.3588	3.3957	4.3588	4.8268	1.7802		4.1952	3.6470	2.4150	3.6470
H17	3.2691	2.1086	3.8904	3.2906	2.2327	3.3716	1.1033	2.6571	4.8268	4.3588	3.3957	4.3588	2.9778	2.3871	3.6470	4.1952		1.7802	3.6470	2.4150
H18	3.2691	2.1086	3.2906	3.8904	2.2327	2.6571	1.1033	3.3716	4.3588	3.3957	4.3588	4.8268	2.3871	2.9778	2.4150	3.6470	1.7802		4.1952	3.6470
H19	3.2691	2.1086	3.2906	2.2327	3.8904	2.6571	3.3716	1.1033	3.3957	4.3588	2.9778	2.3871	4.8268	4.3588	3.6470	2.4150	3.6470	4.1952		1.7802
H20	3.2691	2.1086	3.8904	2.2327	3.2906	3.3716	2.6571	1.1033	4.3588	4.8268	2.3871	2.9778	4.3588	3.3957	4.1952	3.6470	2.4150	3.6470	1.7802

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.345	N1	C3	H9	107.882
N1	C3	H10	107.882	N1	C4	C8	110.345
N1	C4	H11	107.882	N1	C4	H12	107.882
N1	C5	C7	110.345	N1	C5	H13	107.882
N1	C5	H14	107.882	N2	C6	C3	110.345
N2	C6	H15	107.882	N2	C6	H16	107.882
N2	C7	C5	110.345	N2	C7	H17	107.882
N2	C7	H18	107.882	N2	C8	C4	110.345
N2	C8	H19	107.882	N2	C8	H20	107.882
C3	N1	C4	108.584	C3	N1	C5	108.584
C3	C6	H15	111.503	C3	C6	H16	111.503
C4	N1	C5	108.584	C4	C8	H19	111.503
C4	C8	H20	111.503	C5	C6	H15	101.451
C5	C6	H16	150.957	C6	N2	C7	108.584
C6	N2	C8	108.584	C6	C3	H9	111.503
C6	C3	H10	111.503	C7	N2	C8	108.584
C7	C5	H13	111.503	C7	C5	H14	111.503
C8	C4	H11	111.503	C8	C4	H12	111.503
H9	C3	H10	107.566	H11	C4	H12	107.566
H13	C5	H14	107.566	H15	C6	H16	107.566
H17	C7	H18	107.566	H19	C8	H20	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.359
2	N	-0.359
3	C	-0.041
4	C	-0.041
5	C	-0.041
6	C	-0.041
7	C	-0.041
8	C	-0.041
9	H	0.080
10	H	0.080
11	H	0.080
12	H	0.080
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.080
17	H	0.080
18	H	0.080
19	H	0.080
20	H	0.080

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	-47.124	0.000	0.000
y	0.000	-47.124	0.000
z	0.000	0.000	-57.317

Traceless
	x	y	z
x	5.096	0.000	0.000
y	0.000	5.096	0.000
z	0.000	0.000	-10.193

Polar
3z²-r²	-20.386
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	11.515	0.000	0.000
y	0.000	11.515	0.000
z	0.000	0.000	9.866

<r²> (average value of r²) Å²

<r²>	218.445
(<r²>)^1/2	14.780

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: BLYP/6-31G**

States and conformations

	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: BLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)