CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-344.962040
Energy at 298.15K	-344.978934
Nuclear repulsion energy	422.735199

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2964	2937	0.00
2	A₁'	1437	1424	0.00
3	A₁'	1301	1289	0.00
4	A₁'	934	926	0.00
5	A₁'	793	785	0.00
6	A₁'	587	582	0.00
7	A₁"	2990	2963	0.00
8	A₁"	1217	1206	0.00
9	A₁"	981	972	0.00
10	A₁"	86	86	0.00
11	A₂'	3011	2984	0.00
12	A₂'	1158	1147	0.00
13	A₂'	780	773	0.00
14	A₂"	2952	2925	131.64
15	A₂"	1432	1419	7.73
16	A₂"	1326	1313	2.49
17	A₂"	968	959	20.60
18	A₂"	741	735	66.12
19	E'	3017	2989	97.63
19	E'	3017	2989	97.63
20	E'	2958	2931	125.45
20	E'	2958	2931	125.49
21	E'	1434	1421	15.00
21	E'	1434	1421	15.01
22	E'	1309	1297	7.26
22	E'	1309	1297	7.25
23	E'	1274	1263	0.45
23	E'	1274	1263	0.45
24	E'	1045	1035	37.87
24	E'	1045	1035	37.87
25	E'	872	864	2.58
25	E'	872	864	2.58
26	E'	796	789	4.08
26	E'	796	789	4.09
27	E'	408	404	0.01
27	E'	408	404	0.01
28	E"	2992	2965	0.00
28	E"	2992	2965	0.00
29	E"	2951	2924	0.00
29	E"	2951	2924	0.00
30	E"	1423	1410	0.00
30	E"	1423	1410	0.00
31	E"	1295	1283	0.00
31	E"	1295	1283	0.00
32	E"	1277	1265	0.00
32	E"	1277	1265	0.00
33	E"	1155	1144	0.00
33	E"	1155	1144	0.00
34	E"	1008	999	0.00
34	E"	1008	999	0.00
35	E"	565	560	0.00
35	E"	565	560	0.00
36	E"	325	322	0.00
36	E"	325	322	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38930.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 38576.4 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 PBEPBE/6-311G**

A	B	C
0.08814	0.08273	0.08273

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.293
N2	0.000	0.000	-1.293
C3	0.000	1.386	0.784
C4	1.200	-0.693	0.784
C5	-1.200	-0.693	0.784
C6	0.000	1.386	-0.784
C7	-1.200	-0.693	-0.784
C8	1.200	-0.693	-0.784
H9	0.890	1.896	1.190
H10	-0.890	1.896	1.190
H11	1.197	-1.718	1.190
H12	2.087	-0.178	1.190
H13	-2.087	-0.178	1.190
H14	-1.197	-1.718	1.190
H15	-0.890	1.896	-1.190
H16	0.890	1.896	-1.190
H17	-1.197	-1.718	-1.190
H18	-2.087	-0.178	-1.190
H19	2.087	-0.178	-1.190
H20	1.197	-1.718	-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		2.5851	1.4760	1.4760	1.4760	2.4961	2.4961	2.4961	2.0968	2.0968	2.0968	2.0968	2.0968	2.0968	3.2475	3.2475	3.2475	3.2475	3.2475	3.2475
N2	2.5851		2.4961	2.4961	2.4961	1.4760	1.4760	1.4760	3.2475	3.2475	3.2475	3.2475	3.2475	3.2475	2.0968	2.0968	2.0968	2.0968	2.0968	2.0968
C3	1.4760	2.4961		2.3998	2.3998	1.5675	2.8664	2.8664	1.1029	1.1029	3.3514	2.6386	2.6386	3.3514	2.2239	2.2239	3.8679	3.2697	3.2697	3.8679
C4	1.4760	2.4961	2.3998		2.3998	2.8664	2.8664	1.5675	2.6386	3.3514	1.1029	1.1029	3.3514	2.6386	3.8679	3.2697	3.2697	3.8679	2.2239	2.2239
C5	1.4760	2.4961	2.3998	2.3998		2.8664	1.5675	2.8664	3.3514	2.6386	2.6386	3.3514	1.1029	1.1029	3.2697	3.8679	2.2239	2.2239	3.8679	3.2697
C6	2.4961	1.4760	1.5675	2.8664	2.8664		2.3998	2.3998	2.2239	2.2239	3.8679	3.2697	3.2697	3.8679	1.1029	1.1029	3.3514	2.6386	2.6386	3.3514
C7	2.4961	1.4760	2.8664	2.8664	1.5675	2.3998		2.3998	3.8679	3.2697	3.2697	3.8679	2.2239	2.2239	2.6386	3.3514	1.1029	1.1029	3.3514	2.6386
C8	2.4961	1.4760	2.8664	1.5675	2.8664	2.3998	2.3998		3.2697	3.8679	2.2239	2.2239	3.8679	3.2697	3.3514	2.6386	2.6386	3.3514	1.1029	1.1029
H9	2.0968	3.2475	1.1029	2.6386	3.3514	2.2239	3.8679	3.2697		1.7792	3.6273	2.3942	3.6273	4.1734	2.9707	2.3790	4.8038	4.3379	3.3752	4.3379
H10	2.0968	3.2475	1.1029	3.3514	2.6386	2.2239	3.2697	3.8679	1.7792		4.1734	3.6273	2.3942	3.6273	2.3790	2.9707	4.3379	3.3752	4.3379	4.8038
H11	2.0968	3.2475	3.3514	1.1029	2.6386	3.8679	3.2697	2.2239	3.6273	4.1734		1.7792	3.6273	2.3942	4.8038	4.3379	3.3752	4.3379	2.9707	2.3790
H12	2.0968	3.2475	2.6386	1.1029	3.3514	3.2697	3.8679	2.2239	2.3942	3.6273	1.7792		4.1734	3.6273	4.3379	3.3752	4.3379	4.8038	2.3790	2.9707
H13	2.0968	3.2475	2.6386	3.3514	1.1029	3.2697	2.2239	3.8679	3.6273	2.3942	3.6273	4.1734		1.7792	3.3752	4.3379	2.9707	2.3790	4.8038	4.3379
H14	2.0968	3.2475	3.3514	2.6386	1.1029	3.8679	2.2239	3.2697	4.1734	3.6273	2.3942	3.6273	1.7792		4.3379	4.8038	2.3790	2.9707	4.3379	3.3752
H15	3.2475	2.0968	2.2239	3.8679	3.2697	1.1029	2.6386	3.3514	2.9707	2.3790	4.8038	4.3379	3.3752	4.3379		1.7792	3.6273	2.3942	3.6273	4.1734
H16	3.2475	2.0968	2.2239	3.2697	3.8679	1.1029	3.3514	2.6386	2.3790	2.9707	4.3379	3.3752	4.3379	4.8038	1.7792		4.1734	3.6273	2.3942	3.6273
H17	3.2475	2.0968	3.8679	3.2697	2.2239	3.3514	1.1029	2.6386	4.8038	4.3379	3.3752	4.3379	2.9707	2.3790	3.6273	4.1734		1.7792	3.6273	2.3942
H18	3.2475	2.0968	3.2697	3.8679	2.2239	2.6386	1.1029	3.3514	4.3379	3.3752	4.3379	4.8038	2.3790	2.9707	2.3942	3.6273	1.7792		4.1734	3.6273
H19	3.2475	2.0968	3.2697	2.2239	3.8679	2.6386	3.3514	1.1029	3.3752	4.3379	2.9707	2.3790	4.8038	4.3379	3.6273	2.3942	3.6273	4.1734		1.7792
H20	3.2475	2.0968	3.8679	2.2239	3.2697	3.3514	2.6386	1.1029	4.3379	4.8038	2.3790	2.9707	4.3379	3.3752	4.1734	3.6273	2.3942	3.6273	1.7792

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.164	N1	C3	H9	107.911
N1	C3	H10	107.911	N1	C4	C8	110.164
N1	C4	H11	107.912	N1	C4	H12	107.911
N1	C5	C7	110.164	N1	C5	H13	107.911
N1	C5	H14	107.912	N2	C6	C3	110.164
N2	C6	H15	107.911	N2	C6	H16	107.911
N2	C7	C5	110.164	N2	C7	H17	107.912
N2	C7	H18	107.911	N2	C8	C4	110.164
N2	C8	H19	107.911	N2	C8	H20	107.912
C3	N1	C4	108.769	C3	N1	C5	108.769
C3	C6	H15	111.586	C3	C6	H16	111.586
C4	N1	C5	108.769	C4	C8	H19	111.586
C4	C8	H20	111.586	C5	C6	H15	101.482
C5	C6	H16	150.966	C6	N2	C7	108.769
C6	N2	C8	108.769	C6	C3	H9	111.586
C6	C3	H10	111.586	C7	N2	C8	108.769
C7	C5	H13	111.586	C7	C5	H14	111.586
C8	C4	H11	111.586	C8	C4	H12	111.586
H9	C3	H10	107.521	H11	C4	H12	107.521
H13	C5	H14	107.521	H15	C6	H16	107.521
H17	C7	H18	107.521	H19	C8	H20	107.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.277
2	N	-0.277
3	C	-0.157
4	C	-0.157
5	C	-0.157
6	C	-0.157
7	C	-0.157
8	C	-0.157
9	H	0.125
10	H	0.125
11	H	0.125
12	H	0.125
13	H	0.125
14	H	0.125
15	H	0.125
16	H	0.125
17	H	0.125
18	H	0.125
19	H	0.125
20	H	0.125

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	-47.525	0.000	0.000
y	0.000	-47.525	0.000
z	0.000	0.000	-57.997

Traceless
	x	y	z
x	5.236	0.000	0.000
y	0.000	5.236	0.000
z	0.000	0.000	-10.473

Polar
3z²-r²	-20.945
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	12.248	0.000	0.000
y	0.000	12.248	0.000
z	0.000	0.000	10.862

<r²> (average value of r²) Å²

<r²>	216.084
(<r²>)^1/2	14.700

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: PBEPBE/6-311G**

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: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)