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	-345.046280
Energy at 298.15K	-345.063163
Nuclear repulsion energy	416.253869

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'	2983	2960	0.00
2	A₁'	1489	1478	0.00
3	A₁'	1312	1302	0.00
4	A₁'	891	884	0.00
5	A₁'	746	740	0.00
6	A₁'	581	577	0.00
7	A₁"	3008	2985	0.00
8	A₁"	1245	1235	0.00
9	A₁"	1010	1002	0.00
10	A₁"	129	128	0.00
11	A₂'	3030	3007	0.00
12	A₂'	1172	1164	0.00
13	A₂'	806	800	0.00
14	A₂"	2969	2946	137.67
15	A₂"	1489	1478	2.90
16	A₂"	1354	1344	3.35
17	A₂"	956	949	17.40
18	A₂"	661	656	59.17
19	E'	3039	3016	102.57
19	E'	3039	3016	102.54
20	E'	2974	2951	116.86
20	E'	2974	2951	116.92
21	E'	1486	1475	10.80
21	E'	1486	1475	10.81
22	E'	1321	1311	3.20
22	E'	1321	1311	3.20
23	E'	1295	1285	0.14
23	E'	1295	1285	0.14
24	E'	986	979	27.61
24	E'	986	979	27.62
25	E'	849	843	1.74
25	E'	849	843	1.74
26	E'	816	810	8.49
26	E'	816	810	8.49
27	E'	413	410	0.00
27	E'	413	410	0.00
28	E"	3012	2990	0.00
28	E"	3012	2990	0.00
29	E"	2966	2944	0.00
29	E"	2966	2944	0.00
30	E"	1481	1469	0.00
30	E"	1481	1469	0.00
31	E"	1322	1312	0.00
31	E"	1322	1312	0.00
32	E"	1300	1290	0.00
32	E"	1300	1290	0.00
33	E"	1176	1167	0.00
33	E"	1176	1167	0.00
34	E"	964	957	0.00
34	E"	964	957	0.00
35	E"	564	560	0.00
35	E"	564	560	0.00
36	E"	330	328	0.00
36	E"	330	328	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39209.4 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 38911.5 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
0.08455	0.08032	0.08032

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	1.304
N2	0.000	0.000	-1.304
C3	0.000	1.419	0.792
C4	1.229	-0.710	0.792
C5	-1.229	-0.710	0.792
C6	0.000	1.419	-0.792
C7	-1.229	-0.710	-0.792
C8	1.229	-0.710	-0.792
H9	0.893	1.923	1.200
H10	-0.893	1.923	1.200
H11	1.219	-1.735	1.200
H12	2.112	-0.188	1.200
H13	-2.112	-0.188	1.200
H14	-1.219	-1.735	1.200
H15	-0.893	1.923	-1.200
H16	0.893	1.923	-1.200
H17	-1.219	-1.735	-1.200
H18	-2.112	-0.188	-1.200
H19	2.112	-0.188	-1.200
H20	1.219	-1.735	-1.200

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		2.6084	1.5089	1.5089	1.5089	2.5313	2.5313	2.5313	2.1225	2.1225	2.1225	2.1225	2.1225	2.1225	3.2810	3.2810	3.2810	3.2810	3.2810	3.2810
N2	2.6084		2.5313	2.5313	2.5313	1.5089	1.5089	1.5089	3.2810	3.2810	3.2810	3.2810	3.2810	3.2810	2.1225	2.1225	2.1225	2.1225	2.1225	2.1225
C3	1.5089	2.5313		2.4582	2.4582	1.5837	2.9242	2.9242	1.1032	1.1032	3.4056	2.6851	2.6851	3.4056	2.2401	2.2401	3.9242	3.3182	3.3182	3.9242
C4	1.5089	2.5313	2.4582		2.4582	2.9242	2.9242	1.5837	2.6851	3.4056	1.1032	1.1032	3.4056	2.6851	3.9242	3.3182	3.3182	3.9242	2.2401	2.2401
C5	1.5089	2.5313	2.4582	2.4582		2.9242	1.5837	2.9242	3.4056	2.6851	2.6851	3.4056	1.1032	1.1032	3.3182	3.9242	2.2401	2.2401	3.9242	3.3182
C6	2.5313	1.5089	1.5837	2.9242	2.9242		2.4582	2.4582	2.2401	2.2401	3.9242	3.3182	3.3182	3.9242	1.1032	1.1032	3.4056	2.6851	2.6851	3.4056
C7	2.5313	1.5089	2.9242	2.9242	1.5837	2.4582		2.4582	3.9242	3.3182	3.3182	3.9242	2.2401	2.2401	2.6851	3.4056	1.1032	1.1032	3.4056	2.6851
C8	2.5313	1.5089	2.9242	1.5837	2.9242	2.4582	2.4582		3.3182	3.9242	2.2401	2.2401	3.9242	3.3182	3.4056	2.6851	2.6851	3.4056	1.1032	1.1032
H9	2.1225	3.2810	1.1032	2.6851	3.4056	2.2401	3.9242	3.3182		1.7854	3.6719	2.4378	3.6719	4.2232	2.9913	2.4000	4.8575	4.3867	3.4209	4.3867
H10	2.1225	3.2810	1.1032	3.4056	2.6851	2.2401	3.3182	3.9242	1.7854		4.2232	3.6719	2.4378	3.6719	2.4000	2.9913	4.3867	3.4209	4.3867	4.8575
H11	2.1225	3.2810	3.4056	1.1032	2.6851	3.9242	3.3182	2.2401	3.6719	4.2232		1.7854	3.6719	2.4378	4.8575	4.3867	3.4209	4.3867	2.9913	2.4000
H12	2.1225	3.2810	2.6851	1.1032	3.4056	3.3182	3.9242	2.2401	2.4378	3.6719	1.7854		4.2232	3.6719	4.3867	3.4209	4.3867	4.8575	2.4000	2.9913
H13	2.1225	3.2810	2.6851	3.4056	1.1032	3.3182	2.2401	3.9242	3.6719	2.4378	3.6719	4.2232		1.7854	3.4209	4.3867	2.9913	2.4000	4.8575	4.3867
H14	2.1225	3.2810	3.4056	2.6851	1.1032	3.9242	2.2401	3.3182	4.2232	3.6719	2.4378	3.6719	1.7854		4.3867	4.8575	2.4000	2.9913	4.3867	3.4209
H15	3.2810	2.1225	2.2401	3.9242	3.3182	1.1032	2.6851	3.4056	2.9913	2.4000	4.8575	4.3867	3.4209	4.3867		1.7854	3.6719	2.4378	3.6719	4.2232
H16	3.2810	2.1225	2.2401	3.3182	3.9242	1.1032	3.4056	2.6851	2.4000	2.9913	4.3867	3.4209	4.3867	4.8575	1.7854		4.2232	3.6719	2.4378	3.6719
H17	3.2810	2.1225	3.9242	3.3182	2.2401	3.4056	1.1032	2.6851	4.8575	4.3867	3.4209	4.3867	2.9913	2.4000	3.6719	4.2232		1.7854	3.6719	2.4378
H18	3.2810	2.1225	3.3182	3.9242	2.2401	2.6851	1.1032	3.4056	4.3867	3.4209	4.3867	4.8575	2.4000	2.9913	2.4378	3.6719	1.7854		4.2232	3.6719
H19	3.2810	2.1225	3.3182	2.2401	3.9242	2.6851	3.4056	1.1032	3.4209	4.3867	2.9913	2.4000	4.8575	4.3867	3.6719	2.4378	3.6719	4.2232		1.7854
H20	3.2810	2.1225	3.9242	2.2401	3.3182	3.4056	2.6851	1.1032	4.3867	4.8575	2.4000	2.9913	4.3867	3.4209	4.2232	3.6719	2.4378	3.6719	1.7854

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.849	N1	C3	H9	107.684
N1	C3	H10	107.684	N1	C4	C8	109.849
N1	C4	H11	107.684	N1	C4	H12	107.684
N1	C5	C7	109.849	N1	C5	H13	107.684
N1	C5	H14	107.684	N2	C6	C3	109.849
N2	C6	H15	107.684	N2	C6	H16	107.684
N2	C7	C5	109.849	N2	C7	H17	107.684
N2	C7	H18	107.684	N2	C8	C4	109.849
N2	C8	H19	107.684	N2	C8	H20	107.684
C3	N1	C4	109.091	C3	N1	C5	109.091
C3	C6	H15	111.712	C3	C6	H16	111.712
C4	N1	C5	109.091	C4	C8	H19	111.712
C4	C8	H20	111.712	C5	C6	H15	101.104
C5	C6	H16	150.786	C6	N2	C7	109.091
C6	N2	C8	109.091	C6	C3	H9	111.712
C6	C3	H10	111.712	C7	N2	C8	109.091
C7	C5	H13	111.712	C7	C5	H14	111.712
C8	C4	H11	111.712	C8	C4	H12	111.712
H9	C3	H10	108.029	H11	C4	H12	108.029
H13	C5	H14	108.029	H15	C6	H16	108.029
H17	C7	H18	108.029	H19	C8	H20	108.029

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.348
2	N	-0.348
3	C	-0.124
4	C	-0.124
5	C	-0.124
6	C	-0.124
7	C	-0.124
8	C	-0.124
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120
18	H	0.120
19	H	0.120
20	H	0.120

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	-46.843	0.000	0.000
y	0.000	-46.843	0.000
z	0.000	0.000	-58.935

Traceless
	x	y	z
x	6.046	0.000	0.000
y	0.000	6.046	0.000
z	0.000	0.000	-12.092

Polar
3z²-r²	-24.185
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	11.455	0.000	0.000
y	0.000	11.455	0.000
z	0.000	0.000	9.676

<r²> (average value of r²) Å²

<r²>	221.884
(<r²>)^1/2	14.896

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)