CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/CEP-31G*

	hartrees
Energy at 0K	-60.886577
Energy at 298.15K	-60.903646
HF Energy	-60.886577
Nuclear repulsion energy	229.557723

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	2952	0.00
2	A₁	3049	2945	0.00
3	A₁	1512	1460	0.00
4	A₁	1365	1319	0.00
5	A₁	1248	1206	0.00
6	A₁	1006	971	0.00
7	A₁	964	931	0.00
8	A₁	800	773	0.00
9	A₁	583	563	0.00
10	A₁	126	121	0.00
11	A₂	3093	2987	0.90
12	A₂	3035	2930	123.16
13	A₂	1502	1450	4.71
14	A₂	1381	1334	3.88
15	A₂	1183	1143	0.03
16	A₂	979	945	11.18
17	A₂	796	769	7.61
18	A₂	764	738	56.09
19	E	3103	2997	131.67
19	E	3103	2997	131.62
20	E	3073	2967	0.85
20	E	3073	2967	0.84
21	E	3040	2936	145.59
21	E	3040	2936	145.63
22	E	3031	2927	0.70
22	E	3031	2927	0.70
23	E	1498	1447	7.22
23	E	1498	1447	7.22
24	E	1487	1436	0.22
24	E	1487	1436	0.22
25	E	1346	1300	3.55
25	E	1346	1300	3.55
26	E	1339	1293	4.64
26	E	1339	1293	4.64
27	E	1332	1286	0.27
27	E	1332	1286	0.27
28	E	1309	1264	1.06
28	E	1309	1264	1.06
29	E	1195	1154	0.60
29	E	1195	1154	0.60
30	E	1077	1040	37.79
30	E	1077	1040	37.79
31	E	1035	1000	0.03
31	E	1035	1000	0.03
32	E	888	857	1.82
32	E	888	857	1.83
33	E	829	800	7.08
33	E	829	800	7.08
34	E	577	557	0.08
34	E	577	557	0.08
35	E	419	405	0.12
35	E	419	405	0.12
36	E	334	323	0.01
36	E	334	323	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40134.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 38758.1 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-31G*

A	B	C
0.08743	0.08180	0.08180

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

Geometric Data calculated at B3LYPultrafine/CEP-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.310
N2	0.000	0.000	-1.310
C3	0.064	1.389	0.787
C4	1.171	-0.750	0.787
C5	-1.235	-0.639	0.787
C6	-0.064	1.389	-0.787
C7	-1.171	-0.750	-0.787
C8	1.235	-0.639	-0.787
H9	1.022	1.830	1.113
H10	-0.746	1.976	1.256
H11	1.074	-1.800	1.113
H12	2.084	-0.342	1.256
H13	-2.096	-0.030	1.113
H14	-1.338	-1.634	1.256
H15	-1.022	1.830	-1.113
H16	0.746	1.976	-1.256
H17	-1.074	-1.800	-1.113
H18	-2.084	-0.342	-1.256
H19	2.096	-0.030	-1.113
H20	1.338	-1.634	-1.256

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		2.6199	1.4859	1.4859	1.4859	2.5161	2.5161	2.5161	2.1051	2.1125	2.1051	2.1125	2.1051	2.1125	3.2038	3.3236	3.2038	3.3236	3.2038	3.3236
N2	2.6199		2.5161	2.5161	2.5161	1.4859	1.4859	1.4859	3.2038	3.3236	3.2038	3.3236	3.2038	3.3236	2.1051	2.1125	2.1051	2.1125	2.1051	2.1125
C3	1.4859	2.5161		2.4089	2.4089	1.5790	2.9292	2.8217	1.1034	1.1049	3.3610	2.7013	2.6052	3.3655	2.2324	2.2324	3.8828	3.4332	3.1229	3.8649
C4	1.4859	2.5161	2.4089		2.4089	2.9292	2.8217	1.5790	2.6052	3.3655	1.1034	1.1049	3.3610	2.7013	3.8828	3.4332	3.1229	3.8649	2.2324	2.2324
C5	1.4859	2.5161	2.4089	2.4089		2.8217	1.5790	2.9292	3.3611	2.7013	2.6052	3.3655	1.1034	1.1049	3.1229	3.8649	2.2324	2.2324	3.8828	3.4332
C6	2.5161	1.4859	1.5790	2.9292	2.8217		2.4089	2.4089	2.2324	2.2324	3.8828	3.4332	3.1229	3.8649	1.1034	1.1049	3.3610	2.7013	2.6052	3.3655
C7	2.5161	1.4859	2.9292	2.8217	1.5790	2.4089		2.4089	3.8828	3.4332	3.1229	3.8649	2.2324	2.2324	2.6052	3.3655	1.1034	1.1049	3.3610	2.7013
C8	2.5161	1.4859	2.8217	1.5790	2.9292	2.4089	2.4089		3.1229	3.8649	2.2324	2.2324	3.8828	3.4332	3.3611	2.7013	2.6052	3.3655	1.1034	1.1049
H9	2.1051	3.2038	1.1034	2.6052	3.3611	2.2324	3.8828	3.1229		1.7793	3.6302	2.4221	3.6302	4.1937	3.0219	2.3901	4.7460	4.4696	3.0938	4.2088
H10	2.1125	3.3236	1.1049	3.3655	2.7013	2.2324	3.4332	3.8649	1.7793		4.1937	3.6578	2.4221	3.6578	2.3901	2.9223	4.4696	3.6710	4.2088	4.8669
H11	2.1051	3.2038	3.3610	1.1034	2.6052	3.8828	3.1229	2.2324	3.6302	4.1937		1.7793	3.6302	2.4221	4.7460	4.4696	3.0938	4.2088	3.0219	2.3901
H12	2.1125	3.3236	2.7013	1.1049	3.3655	3.4332	3.8649	2.2324	2.4221	3.6578	1.7793		4.1937	3.6578	4.4696	3.6710	4.2088	4.8669	2.3901	2.9223
H13	2.1051	3.2038	2.6052	3.3610	1.1034	3.1229	2.2324	3.8828	3.6302	2.4221	3.6302	4.1937		1.7793	3.0938	4.2088	3.0219	2.3901	4.7460	4.4696
H14	2.1125	3.3236	3.3655	2.7013	1.1049	3.8649	2.2324	3.4332	4.1937	3.6578	2.4221	3.6578	1.7793		4.2088	4.8669	2.3901	2.9223	4.4696	3.6710
H15	3.2038	2.1051	2.2324	3.8828	3.1229	1.1034	2.6052	3.3611	3.0219	2.3901	4.7460	4.4696	3.0938	4.2088		1.7793	3.6302	2.4221	3.6302	4.1937
H16	3.3236	2.1125	2.2324	3.4332	3.8649	1.1049	3.3655	2.7013	2.3901	2.9223	4.4696	3.6710	4.2088	4.8669	1.7793		4.1937	3.6578	2.4221	3.6578
H17	3.2038	2.1051	3.8828	3.1229	2.2324	3.3610	1.1034	2.6052	4.7460	4.4696	3.0938	4.2088	3.0219	2.3901	3.6302	4.1937		1.7793	3.6302	2.4221
H18	3.3236	2.1125	3.4332	3.8649	2.2324	2.7013	1.1049	3.3655	4.4696	3.6710	4.2088	4.8669	2.3901	2.9223	2.4221	3.6578	1.7793		4.1937	3.6578
H19	3.2038	2.1051	3.1229	2.2324	3.8828	2.6052	3.3610	1.1034	3.0938	4.2088	3.0219	2.3901	4.7460	4.4696	3.6302	2.4221	3.6302	4.1937		1.7793
H20	3.3236	2.1125	3.8649	2.2324	3.4332	3.3655	2.7013	1.1049	4.2088	4.8669	2.3901	2.9223	4.4696	3.6710	4.1937	3.6578	2.4221	3.6578	1.7793

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.326	N1	C3	H9	107.872
N1	C3	H10	108.358	N1	C4	C8	110.326
N1	C4	H11	107.872	N1	C4	H12	108.358
N1	C5	C7	110.326	N1	C5	H13	107.872
N1	C5	H14	108.358	N2	C6	C3	110.326
N2	C6	H15	107.872	N2	C6	H16	108.358
N2	C7	C5	110.326	N2	C7	H17	107.872
N2	C7	H18	108.358	N2	C8	C4	110.326
N2	C8	H19	107.872	N2	C8	H20	108.358
C3	N1	C4	108.307	C3	N1	C5	108.307
C3	C6	H15	111.430	C3	C6	H16	111.344
C4	N1	C5	108.307	C4	C8	H19	111.430
C4	C8	H20	111.344	C5	C6	H15	95.278
C5	C6	H16	157.351	C6	N2	C7	108.307
C6	N2	C8	108.307	C6	C3	H9	111.430
C6	C3	H10	111.344	C7	N2	C8	108.307
C7	C5	H13	111.430	C7	C5	H14	111.344
C8	C4	H11	111.430	C8	C4	H12	111.344
H9	C3	H10	107.368	H11	C4	H12	107.368
H13	C5	H14	107.368	H15	C6	H16	107.368
H17	C7	H18	107.368	H19	C8	H20	107.368

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	0.003
2	N	0.003
3	C	-0.363
4	C	-0.363
5	C	-0.363
6	C	-0.363
7	C	-0.363
8	C	-0.363
9	H	0.189
10	H	0.173
11	H	0.189
12	H	0.173
13	H	0.189
14	H	0.173
15	H	0.189
16	H	0.173
17	H	0.189
18	H	0.173
19	H	0.189
20	H	0.173

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	-45.745	0.000	0.000
y	0.000	-45.745	0.000
z	0.000	0.000	-58.342

Traceless
	x	y	z
x	6.299	0.000	0.000
y	0.000	6.299	0.000
z	0.000	0.000	-12.597

Polar
3z²-r²	-25.194
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	10.695	0.000	0.000
y	0.000	10.697	0.000
z	0.000	0.000	9.925

<r²> (average value of r²) Å²

<r²>	179.661
(<r²>)^1/2	13.404

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYPultrafine/CEP-31G*

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/CEP-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)