CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-344.681378
Energy at 298.15K	-344.698482
HF Energy	-344.424732
Nuclear repulsion energy	419.991246

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	3112	0.00
2	A₁	3083	3083	0.00
3	A₁	1552	1552	0.00
4	A₁	1369	1369	0.00
5	A₁	1294	1294	0.00
6	A₁	1039	1039	0.00
7	A₁	951	951	0.00
8	A₁	791	791	0.00
9	A₁	609	609	0.00
10	A₁	93	93	0.00
11	A₂	3134	3134	0.00
12	A₂	3069	3069	113.56
13	A₂	1547	1547	5.31
14	A₂	1407	1407	1.51
15	A₂	1212	1212	0.00
16	A₂	995	995	20.76
17	A₂	829	829	0.00
18	A₂	707	707	68.89
19	E	3143	3143	84.25
19	E	3143	3143	84.32
20	E	3117	3117	0.01
20	E	3117	3117	0.01
21	E	3076	3076	98.32
21	E	3076	3076	98.21
22	E	3066	3066	0.00
22	E	3066	3066	0.00
23	E	1544	1544	12.45
23	E	1544	1544	12.46
24	E	1536	1536	0.00
24	E	1536	1536	0.00
25	E	1375	1375	0.00
25	E	1375	1375	0.00
26	E	1372	1372	5.72
26	E	1372	1372	5.72
27	E	1351	1351	0.00
27	E	1351	1351	0.00
28	E	1347	1347	0.10
28	E	1347	1347	0.10
29	E	1228	1228	0.00
29	E	1228	1228	0.00
30	E	1060	1060	31.35
30	E	1060	1060	31.35
31	E	1023	1023	0.00
31	E	1023	1023	0.00
32	E	899	899	3.31
32	E	899	899	3.31
33	E	847	847	7.18
33	E	847	847	7.18
34	E	584	584	0.00
34	E	584	584	0.00
35	E	426	426	0.04
35	E	426	426	0.04
36	E	327	327	0.00
36	E	327	327	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40714.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40714.6 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 B2PLYP/6-31G

A	B	C
0.08594	0.08184	0.08184

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.286
N2	0.000	0.000	-1.286
C3	-0.001	1.408	0.785
C4	1.220	-0.703	0.785
C5	-1.218	-0.705	0.785
C6	0.001	1.408	-0.785
C7	-1.220	-0.703	-0.785
C8	1.218	-0.705	-0.785
H9	0.882	1.910	1.193
H10	-0.888	1.906	1.190
H11	1.213	-1.719	1.193
H12	2.095	-0.184	1.190
H13	-2.095	-0.191	1.193
H14	-1.206	-1.722	1.190
H15	-0.882	1.910	-1.193
H16	0.888	1.906	-1.190
H17	-1.213	-1.719	-1.193
H18	-2.095	-0.184	-1.190
H19	2.095	-0.191	-1.193
H20	1.206	-1.722	-1.190

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		2.5720	1.4940	1.4940	1.4940	2.5044	2.5044	2.5044	2.1055	2.1052	2.1055	2.1052	2.1055	2.1052	3.2514	3.2485	3.2514	3.2485	3.2514	3.2485
N2	2.5720		2.5044	2.5044	2.5044	1.4940	1.4940	1.4940	3.2514	3.2485	3.2514	3.2485	3.2514	3.2485	2.1055	2.1052	2.1055	2.1052	2.1055	2.1052
C3	1.4940	2.5044		2.4381	2.4381	1.5706	2.8990	2.9014	1.0950	1.0950	3.3786	2.6628	2.6654	3.3784	2.2231	2.2230	3.8931	3.2888	3.2961	3.8933
C4	1.4940	2.5044	2.4381		2.4381	2.8990	2.9014	1.5706	2.6654	3.3784	1.0950	1.0950	3.3786	2.6628	3.8931	3.2888	3.2961	3.8933	2.2231	2.2230
C5	1.4940	2.5044	2.4381	2.4381		2.9014	1.5706	2.8990	3.3786	2.6628	2.6654	3.3784	1.0950	1.0950	3.2961	3.8933	2.2231	2.2230	3.8931	3.2888
C6	2.5044	1.4940	1.5706	2.8990	2.9014		2.4381	2.4381	2.2231	2.2230	3.8931	3.2888	3.2961	3.8933	1.0950	1.0950	3.3786	2.6628	2.6654	3.3784
C7	2.5044	1.4940	2.8990	2.9014	1.5706	2.4381		2.4381	3.8931	3.2888	3.2961	3.8933	2.2231	2.2230	2.6654	3.3784	1.0950	1.0950	3.3786	2.6628
C8	2.5044	1.4940	2.9014	1.5706	2.8990	2.4381	2.4381		3.2961	3.8933	2.2231	2.2230	3.8931	3.2888	3.3786	2.6628	2.6654	3.3784	1.0950	1.0950
H9	2.1055	3.2514	1.0950	2.6654	3.3786	2.2231	3.8931	3.2961		1.7706	3.6434	2.4192	3.6434	4.1898	2.9678	2.3831	4.8217	4.3501	3.4027	4.3562
H10	2.1052	3.2485	1.0950	3.3784	2.6628	2.2230	3.2888	3.8933	1.7706		4.1898	3.6425	2.4192	3.6425	2.3831	2.9700	4.3501	3.3891	4.3562	4.8186
H11	2.1055	3.2514	3.3786	1.0950	2.6654	3.8931	3.2961	2.2231	3.6434	4.1898		1.7706	3.6434	2.4192	4.8217	4.3501	3.4027	4.3562	2.9678	2.3831
H12	2.1052	3.2485	2.6628	1.0950	3.3784	3.2888	3.8933	2.2230	2.4192	3.6425	1.7706		4.1898	3.6425	4.3501	3.3891	4.3562	4.8186	2.3831	2.9700
H13	2.1055	3.2514	2.6654	3.3786	1.0950	3.2961	2.2231	3.8931	3.6434	2.4192	3.6434	4.1898		1.7706	3.4027	4.3562	2.9678	2.3831	4.8217	4.3501
H14	2.1052	3.2485	3.3784	2.6628	1.0950	3.8933	2.2230	3.2888	4.1898	3.6425	2.4192	3.6425	1.7706		4.3562	4.8186	2.3831	2.9700	4.3501	3.3891
H15	3.2514	2.1055	2.2231	3.8931	3.2961	1.0950	2.6654	3.3786	2.9678	2.3831	4.8217	4.3501	3.4027	4.3562		1.7706	3.6434	2.4192	3.6434	4.1898
H16	3.2485	2.1052	2.2230	3.2888	3.8933	1.0950	3.3784	2.6628	2.3831	2.9700	4.3501	3.3891	4.3562	4.8186	1.7706		4.1898	3.6425	2.4192	3.6425
H17	3.2514	2.1055	3.8931	3.2961	2.2231	3.3786	1.0950	2.6654	4.8217	4.3501	3.4027	4.3562	2.9678	2.3831	3.6434	4.1898		1.7706	3.6434	2.4192
H18	3.2485	2.1052	3.2888	3.8933	2.2230	2.6628	1.0950	3.3784	4.3501	3.3891	4.3562	4.8186	2.3831	2.9700	2.4192	3.6425	1.7706		4.1898	3.6425
H19	3.2514	2.1055	3.2961	2.2231	3.8931	2.6654	3.3786	1.0950	3.4027	4.3562	2.9678	2.3831	4.8217	4.3501	3.6434	2.4192	3.6434	4.1898		1.7706
H20	3.2485	2.1052	3.8933	2.2230	3.2888	3.3784	2.6628	1.0950	4.3562	4.8186	2.3831	2.9700	4.3501	3.3891	4.1898	3.6425	2.4192	3.6425	1.7706

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.581	N1	C3	H9	107.837
N1	C3	H10	107.808	N1	C4	C8	109.581
N1	C4	H11	107.837	N1	C4	H12	107.808
N1	C5	C7	109.581	N1	C5	H13	107.837
N1	C5	H14	107.808	N2	C6	C3	109.581
N2	C6	H15	107.837	N2	C6	H16	107.808
N2	C7	C5	109.581	N2	C7	H17	107.837
N2	C7	H18	107.808	N2	C8	C4	109.581
N2	C8	H19	107.837	N2	C8	H20	107.808
C3	N1	C4	109.361	C3	N1	C5	109.361
C3	C6	H15	111.784	C3	C6	H16	111.773
C4	N1	C5	109.361	C4	C8	H19	111.784
C4	C8	H20	111.773	C5	C6	H15	101.320
C5	C6	H16	150.697	C6	N2	C7	109.361
C6	N2	C8	109.361	C6	C3	H9	111.784
C6	C3	H10	111.773	C7	N2	C8	109.361
C7	C5	H13	111.784	C7	C5	H14	111.773
C8	C4	H11	111.784	C8	C4	H12	111.773
H9	C3	H10	107.897	H11	C4	H12	107.897
H13	C5	H14	107.897	H15	C6	H16	107.897
H17	C7	H18	107.897	H19	C8	H20	107.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.431
2	N	-0.431
3	C	-0.149
4	C	-0.149
5	C	-0.149
6	C	-0.149
7	C	-0.149
8	C	-0.149
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.146
14	H	0.146
15	H	0.146
16	H	0.146
17	H	0.146
18	H	0.146
19	H	0.146
20	H	0.146

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	-46.850	0.000	0.000
y	0.000	-46.850	0.000
z	0.000	0.000	-59.849

Traceless
	x	y	z
x	6.500	0.000	0.000
y	0.000	6.500	0.000
z	0.000	0.000	-12.999

Polar
3z²-r²	-25.998
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	10.860	0.000	0.000
y	0.000	10.861	0.000
z	0.000	0.000	9.140

<r²> (average value of r²) Å²

<r²>	218.777
(<r²>)^1/2	14.791

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B2PLYP/6-31G

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: B2PLYP/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)