CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/LANL2DZ

	hartrees
Energy at 0K	-345.262216
Energy at 298.15K	-345.279258
HF Energy	-345.262216
Nuclear repulsion energy	419.327296

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2982	0.00
2	A₁	3072	2953	0.00
3	A₁	1522	1463	0.00
4	A₁	1348	1296	0.00
5	A₁	1261	1212	0.00
6	A₁	995	956	0.00
7	A₁	951	914	0.00
8	A₁	788	758	0.00
9	A₁	595	572	0.00
10	A₁	100	96	0.00
11	A₂	3125	3004	0.97
12	A₂	3054	2935	119.42
13	A₂	1518	1459	10.97
14	A₂	1373	1320	0.19
15	A₂	1189	1143	0.05
16	A₂	987	949	12.54
17	A₂	810	779	0.02
18	A₂	715	687	69.57
19	E	3136	3014	110.75
19	E	3136	3014	110.75
20	E	3108	2987	3.67
20	E	3108	2987	3.67
21	E	3063	2944	137.85
21	E	3063	2944	137.85
22	E	3051	2933	0.36
22	E	3051	2933	0.36
23	E	1511	1452	18.37
23	E	1511	1452	18.37
24	E	1505	1447	0.00
24	E	1505	1447	0.00
25	E	1352	1299	8.24
25	E	1352	1299	8.24
26	E	1341	1289	0.37
26	E	1341	1289	0.37
27	E	1333	1281	0.14
27	E	1333	1281	0.14
28	E	1323	1272	1.04
28	E	1323	1272	1.04
29	E	1206	1159	0.31
29	E	1206	1159	0.31
30	E	1070	1028	30.60
30	E	1070	1028	30.60
31	E	1033	993	0.07
31	E	1033	993	0.07
32	E	890	856	0.83
32	E	890	856	0.83
33	E	838	805	8.72
33	E	838	805	8.72
34	E	584	561	0.03
34	E	584	561	0.03
35	E	419	403	0.35
35	E	419	403	0.35
36	E	334	321	0.01
36	E	334	321	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40347.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 38781.7 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 B3LYPultrafine/LANL2DZ

A	B	C
0.08583	0.08153	0.08153

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

Geometric Data calculated at B3LYPultrafine/LANL2DZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.038	1.407	0.789
C4	1.199	-0.737	0.789
C5	-1.238	-0.670	0.789
C6	-0.038	1.407	-0.789
C7	-1.199	-0.737	-0.789
C8	1.238	-0.670	-0.789
H9	0.971	1.864	1.143
H10	-0.796	1.961	1.236
H11	1.129	-1.773	1.143
H12	2.096	-0.291	1.236
H13	-2.099	-0.091	1.143
H14	-1.300	-1.670	1.236
H15	-0.971	1.864	-1.143
H16	0.796	1.961	-1.236
H17	-1.129	-1.773	-1.143
H18	-2.096	-0.291	-1.236
H19	2.099	-0.091	-1.143
H20	1.300	-1.670	-1.236

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		2.5810	1.4942	1.4942	1.4942	2.5107	2.5107	2.5107	2.1067	2.1168	2.1067	2.1168	2.1067	2.1168	3.2151	3.2957	3.2151	3.2957	3.2151	3.2957
N2	2.5810		2.5107	2.5107	2.5107	1.4942	1.4942	1.4942	3.2151	3.2957	3.2151	3.2957	3.2151	3.2957	2.1067	2.1168	2.1067	2.1168	2.1067	2.1168
C3	1.4942	2.5107		2.4377	2.4377	1.5792	2.9350	2.8707	1.0971	1.0967	3.3799	2.7051	2.6344	3.3847	2.2266	2.2317	3.8990	3.3969	3.1974	3.8932
C4	1.4942	2.5107	2.4377		2.4377	2.9350	2.8707	1.5792	2.6344	3.3847	1.0971	1.0967	3.3799	2.7051	3.8990	3.3969	3.1974	3.8932	2.2266	2.2317
C5	1.4942	2.5107	2.4377	2.4377		2.8707	1.5792	2.9350	3.3799	2.7051	2.6344	3.3847	1.0971	1.0967	3.1974	3.8932	2.2266	2.2317	3.8990	3.3969
C6	2.5107	1.4942	1.5792	2.9350	2.8707		2.4377	2.4377	2.2266	2.2317	3.8990	3.3969	3.1974	3.8932	1.0971	1.0967	3.3799	2.7051	2.6344	3.3847
C7	2.5107	1.4942	2.9350	2.8707	1.5792	2.4377		2.4377	3.8990	3.3969	3.1974	3.8932	2.2266	2.2317	2.6344	3.3847	1.0971	1.0967	3.3799	2.7051
C8	2.5107	1.4942	2.8707	1.5792	2.9350	2.4377	2.4377		3.1974	3.8932	2.2266	2.2317	3.8990	3.3969	3.3799	2.7051	2.6344	3.3847	1.0971	1.0967
H9	2.1067	3.2151	1.0971	2.6344	3.3799	2.2266	3.8990	3.1974		1.7716	3.6399	2.4329	3.6399	4.2013	2.9989	2.3874	4.7808	4.4395	3.2125	4.2723
H10	2.1168	3.2957	1.0967	3.3847	2.7051	2.2317	3.3969	3.8932	1.7716		4.2013	3.6652	2.4329	3.6652	2.3874	2.9402	4.4395	3.5881	4.2723	4.8667
H11	2.1067	3.2151	3.3799	1.0971	2.6344	3.8990	3.1974	2.2266	3.6399	4.2013		1.7716	3.6399	2.4329	4.7808	4.4395	3.2125	4.2723	2.9989	2.3874
H12	2.1168	3.2957	2.7051	1.0967	3.3847	3.3969	3.8932	2.2317	2.4329	3.6652	1.7716		4.2013	3.6652	4.4395	3.5881	4.2723	4.8667	2.3874	2.9402
H13	2.1067	3.2151	2.6344	3.3799	1.0971	3.1974	2.2266	3.8990	3.6399	2.4329	3.6399	4.2013		1.7716	3.2125	4.2723	2.9989	2.3874	4.7808	4.4395
H14	2.1168	3.2957	3.3847	2.7051	1.0967	3.8932	2.2317	3.3969	4.2013	3.6652	2.4329	3.6652	1.7716		4.2723	4.8667	2.3874	2.9402	4.4395	3.5881
H15	3.2151	2.1067	2.2266	3.8990	3.1974	1.0971	2.6344	3.3799	2.9989	2.3874	4.7808	4.4395	3.2125	4.2723		1.7716	3.6399	2.4329	3.6399	4.2013
H16	3.2957	2.1168	2.2317	3.3969	3.8932	1.0967	3.3847	2.7051	2.3874	2.9402	4.4395	3.5881	4.2723	4.8667	1.7716		4.2013	3.6652	2.4329	3.6652
H17	3.2151	2.1067	3.8990	3.1974	2.2266	3.3799	1.0971	2.6344	4.7808	4.4395	3.2125	4.2723	2.9989	2.3874	3.6399	4.2013		1.7716	3.6399	2.4329
H18	3.2957	2.1168	3.3969	3.8932	2.2317	2.7051	1.0967	3.3847	4.4395	3.5881	4.2723	4.8667	2.3874	2.9402	2.4329	3.6652	1.7716		4.2013	3.6652
H19	3.2151	2.1067	3.1974	2.2266	3.8990	2.6344	3.3799	1.0971	3.2125	4.2723	2.9989	2.3874	4.7808	4.4395	3.6399	2.4329	3.6399	4.2013		1.7716
H20	3.2957	2.1168	3.8932	2.2317	3.3969	3.3847	2.7051	1.0967	4.2723	4.8667	2.3874	2.9402	4.4395	3.5881	4.2013	3.6652	2.4329	3.6652	1.7716

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.523	N1	C3	H9	107.792
N1	C3	H10	108.604	N1	C4	C8	109.523
N1	C4	H11	107.792	N1	C4	H12	108.604
N1	C5	C7	109.523	N1	C5	H13	107.792
N1	C5	H14	108.604	N2	C6	C3	109.523
N2	C6	H15	107.792	N2	C6	H16	108.604
N2	C7	C5	109.523	N2	C7	H17	107.792
N2	C7	H18	108.604	N2	C8	C4	109.523
N2	C8	H19	107.792	N2	C8	H20	108.604
C3	N1	C4	109.319	C3	N1	C5	109.319
C3	C6	H15	111.326	C3	C6	H16	111.752
C4	N1	C5	109.319	C4	C8	H19	111.326
C4	C8	H20	111.752	C5	C6	H15	97.104
C5	C6	H16	155.144	C6	N2	C7	109.319
C6	N2	C8	109.319	C6	C3	H9	111.326
C6	C3	H10	111.752	C7	N2	C8	109.319
C7	C5	H13	111.326	C7	C5	H14	111.752
C8	C4	H11	111.326	C8	C4	H12	111.752
H9	C3	H10	107.718	H11	C4	H12	107.718
H13	C5	H14	107.718	H15	C6	H16	107.718
H17	C7	H18	107.718	H19	C8	H20	107.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.060
2	N	-0.060
3	C	-0.396
4	C	-0.396
5	C	-0.396
6	C	-0.396
7	C	-0.396
8	C	-0.396
9	H	0.206
10	H	0.210
11	H	0.206
12	H	0.210
13	H	0.206
14	H	0.210
15	H	0.206
16	H	0.210
17	H	0.206
18	H	0.210
19	H	0.206
20	H	0.210

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	-45.611	0.000	0.000
y	0.000	-45.611	0.000
z	0.000	0.000	-59.647

Traceless
	x	y	z
x	7.018	0.000	0.000
y	0.000	7.018	0.000
z	0.000	0.000	-14.036

Polar
3z²-r²	-28.071
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	10.596	0.000	0.000
y	0.000	10.596	0.000
z	0.000	0.000	9.413

<r²> (average value of r²) Å²

<r²>	218.796
(<r²>)^1/2	14.792

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYPultrafine/LANL2DZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: B3LYPultrafine/LANL2DZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)