CCCBDB calculation results Page

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

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-340.673853
Energy at 298.15K	-340.690218
Nuclear repulsion energy	412.295439

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3264	2982	0.00
2	A₁'	1608	1469	0.00
3	A₁'	1397	1276	0.00
4	A₁'	1013	925	0.00
5	A₁'	784	716	0.00
6	A₁'	584	534	0.00
7	A₁"	3373	3082	0.00
8	A₁"	1322	1208	0.00
9	A₁"	1038	948	0.00
10	A₁"	106	97	0.00
11	A₂'	3382	3089	0.00
12	A₂'	1229	1123	0.00
13	A₂'	836	763	0.00
14	A₂"	3262	2980	11.59
15	A₂"	1597	1459	0.48
16	A₂"	1441	1316	4.16
17	A₂"	985	900	4.48
18	A₂"	722	660	31.17
19	E'	3385	3093	4.00
19	E'	3385	3093	4.00
20	E'	3263	2981	9.76
20	E'	3263	2981	9.77
21	E'	1602	1464	3.29
21	E'	1602	1464	3.29
22	E'	1381	1262	0.32
22	E'	1381	1262	0.32
23	E'	1361	1244	0.56
23	E'	1361	1244	0.56
24	E'	1105	1009	4.40
24	E'	1105	1009	4.40
25	E'	948	867	0.91
25	E'	948	867	0.91
26	E'	862	787	6.20
26	E'	862	787	6.19
27	E'	409	373	0.41
27	E'	409	373	0.41
28	E"	3374	3082	0.00
28	E"	3374	3082	0.00
29	E"	3262	2980	0.00
29	E"	3262	2980	0.00
30	E"	1593	1456	0.00
30	E"	1593	1456	0.00
31	E"	1404	1283	0.00
31	E"	1404	1283	0.00
32	E"	1359	1242	0.00
32	E"	1359	1242	0.00
33	E"	1231	1124	0.00
33	E"	1231	1124	0.00
34	E"	1047	956	0.00
34	E"	1047	956	0.00
35	E"	570	521	0.00
35	E"	570	521	0.00
36	E"	313	286	0.00
36	E"	313	286	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42438.8 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 38772.0 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/STO-3G

A	B	C
0.08448	0.07822	0.07822

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.383
N2	0.000	0.000	-1.383
C3	0.000	1.417	0.792
C4	1.227	-0.708	0.792
C5	-1.227	-0.708	0.792
C6	0.000	1.417	-0.792
C7	-1.227	-0.708	-0.792
C8	1.227	-0.708	-0.792
H9	0.902	1.932	1.186
H10	-0.902	1.932	1.186
H11	1.222	-1.747	1.186
H12	2.124	-0.185	1.186
H13	-2.124	-0.185	1.186
H14	-1.222	-1.747	1.186
H15	-0.902	1.932	-1.186
H16	0.902	1.932	-1.186
H17	-1.222	-1.747	-1.186
H18	-2.124	-0.185	-1.186
H19	2.124	-0.185	-1.186
H20	1.222	-1.747	-1.186

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		2.7665	1.5353	1.5353	1.5353	2.5961	2.5961	2.5961	2.1413	2.1413	2.1413	2.1413	2.1413	2.1413	3.3385	3.3385	3.3385	3.3385	3.3385	3.3385
N2	2.7665		2.5961	2.5961	2.5961	1.5353	1.5353	1.5353	3.3385	3.3385	3.3385	3.3385	3.3385	3.3385	2.1413	2.1413	2.1413	2.1413	2.1413	2.1413
C3	1.5353	2.5961		2.4542	2.4542	1.5842	2.9211	2.9211	1.1107	1.1107	3.4146	2.6894	2.6894	3.4146	2.2338	2.2338	3.9263	3.3150	3.3150	3.9263
C4	1.5353	2.5961	2.4542		2.4542	2.9211	2.9211	1.5842	2.6894	3.4146	1.1107	1.1107	3.4146	2.6894	3.9263	3.3150	3.3150	3.9263	2.2338	2.2338
C5	1.5353	2.5961	2.4542	2.4542		2.9211	1.5842	2.9211	3.4146	2.6894	2.6894	3.4146	1.1107	1.1107	3.3150	3.9263	2.2338	2.2338	3.9263	3.3150
C6	2.5961	1.5353	1.5842	2.9211	2.9211		2.4542	2.4542	2.2338	2.2338	3.9263	3.3150	3.3150	3.9263	1.1107	1.1107	3.4146	2.6894	2.6894	3.4146
C7	2.5961	1.5353	2.9211	2.9211	1.5842	2.4542		2.4542	3.9263	3.3150	3.3150	3.9263	2.2338	2.2338	2.6894	3.4146	1.1107	1.1107	3.4146	2.6894
C8	2.5961	1.5353	2.9211	1.5842	2.9211	2.4542	2.4542		3.3150	3.9263	2.2338	2.2338	3.9263	3.3150	3.4146	2.6894	2.6894	3.4146	1.1107	1.1107
H9	2.1413	3.3385	1.1107	2.6894	3.4146	2.2338	3.9263	3.3150		1.8038	3.6930	2.4444	3.6930	4.2482	2.9793	2.3712	4.8652	4.3887	3.4056	4.3887
H10	2.1413	3.3385	1.1107	3.4146	2.6894	2.2338	3.3150	3.9263	1.8038		4.2482	3.6930	2.4444	3.6930	2.3712	2.9793	4.3887	3.4056	4.3887	4.8652
H11	2.1413	3.3385	3.4146	1.1107	2.6894	3.9263	3.3150	2.2338	3.6930	4.2482		1.8038	3.6930	2.4444	4.8652	4.3887	3.4056	4.3887	2.9793	2.3712
H12	2.1413	3.3385	2.6894	1.1107	3.4146	3.3150	3.9263	2.2338	2.4444	3.6930	1.8038		4.2482	3.6930	4.3887	3.4056	4.3887	4.8652	2.3712	2.9793
H13	2.1413	3.3385	2.6894	3.4146	1.1107	3.3150	2.2338	3.9263	3.6930	2.4444	3.6930	4.2482		1.8038	3.4056	4.3887	2.9793	2.3712	4.8652	4.3887
H14	2.1413	3.3385	3.4146	2.6894	1.1107	3.9263	2.2338	3.3150	4.2482	3.6930	2.4444	3.6930	1.8038		4.3887	4.8652	2.3712	2.9793	4.3887	3.4056
H15	3.3385	2.1413	2.2338	3.9263	3.3150	1.1107	2.6894	3.4146	2.9793	2.3712	4.8652	4.3887	3.4056	4.3887		1.8038	3.6930	2.4444	3.6930	4.2482
H16	3.3385	2.1413	2.2338	3.3150	3.9263	1.1107	3.4146	2.6894	2.3712	2.9793	4.3887	3.4056	4.3887	4.8652	1.8038		4.2482	3.6930	2.4444	3.6930
H17	3.3385	2.1413	3.9263	3.3150	2.2338	3.4146	1.1107	2.6894	4.8652	4.3887	3.4056	4.3887	2.9793	2.3712	3.6930	4.2482		1.8038	3.6930	2.4444
H18	3.3385	2.1413	3.3150	3.9263	2.2338	2.6894	1.1107	3.4146	4.3887	3.4056	4.3887	4.8652	2.3712	2.9793	2.4444	3.6930	1.8038		4.2482	3.6930
H19	3.3385	2.1413	3.3150	2.2338	3.9263	2.6894	3.4146	1.1107	3.4056	4.3887	2.9793	2.3712	4.8652	4.3887	3.6930	2.4444	3.6930	4.2482		1.8038
H20	3.3385	2.1413	3.9263	2.2338	3.3150	3.4146	2.6894	1.1107	4.3887	4.8652	2.3712	2.9793	4.3887	3.4056	4.2482	3.6930	2.4444	3.6930	1.8038

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	112.647	N1	C3	H9	106.951
N1	C3	H10	106.951	N1	C4	C8	112.647
N1	C4	H11	106.951	N1	C4	H12	106.951
N1	C5	C7	112.647	N1	C5	H13	106.951
N1	C5	H14	106.951	N2	C6	C3	112.647
N2	C6	H15	106.951	N2	C6	H16	106.951
N2	C7	C5	112.647	N2	C7	H17	106.951
N2	C7	H18	106.951	N2	C8	C4	112.647
N2	C8	H19	106.951	N2	C8	H20	106.951
C3	N1	C4	106.117	C3	N1	C5	106.117
C3	C6	H15	110.752	C3	C6	H16	110.752
C4	N1	C5	106.117	C4	C8	H19	110.752
C4	C8	H20	110.752	C5	C6	H15	100.863
C5	C6	H16	150.541	C6	N2	C7	106.117
C6	N2	C8	106.117	C6	C3	H9	110.752
C6	C3	H10	110.752	C7	N2	C8	106.117
C7	C5	H13	110.752	C7	C5	H14	110.752
C8	C4	H11	110.752	C8	C4	H12	110.752
H9	C3	H10	108.589	H11	C4	H12	108.589
H13	C5	H14	108.589	H15	C6	H16	108.589
H17	C7	H18	108.589	H19	C8	H20	108.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.205
2	N	-0.205
3	C	-0.096
4	C	-0.096
5	C	-0.096
6	C	-0.096
7	C	-0.096
8	C	-0.096
9	H	0.082
10	H	0.082
11	H	0.082
12	H	0.082
13	H	0.082
14	H	0.082
15	H	0.082
16	H	0.082
17	H	0.082
18	H	0.082
19	H	0.082
20	H	0.082

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	-43.559	0.000	0.000
y	0.000	-43.559	0.000
z	0.000	0.000	-54.171

Traceless
	x	y	z
x	5.306	0.000	0.000
y	0.000	5.306	0.000
z	0.000	0.000	-10.612

Polar
3z²-r²	-21.224
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	6.608	0.000	0.000
y	0.000	6.608	0.000
z	0.000	0.000	5.245

<r²> (average value of r²) Å²

<r²>	222.488
(<r²>)^1/2	14.916

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: PBEPBE/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)