CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-340.790721
Energy at 298.15K	-340.807430
HF Energy	-340.790721
Nuclear repulsion energy	416.866223

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3494	3086	0.00
2	A₁	3384	2988	0.00
3	A₁	1668	1473	0.00
4	A₁	1466	1295	0.00
5	A₁	1373	1213	0.00
6	A₁	1079	953	0.00
7	A₁	1078	952	0.00
8	A₁	844	746	0.00
9	A₁	607	536	0.00
10	A₁	93	82	0.00
11	A₂	3502	3092	0.00
12	A₂	3380	2985	8.52
13	A₂	1656	1462	0.75
14	A₂	1505	1329	5.46
15	A₂	1276	1127	0.00
16	A₂	1028	908	6.57
17	A₂	864	763	0.00
18	A₂	781	690	38.64
19	E	3505	3095	1.93
19	E	3505	3095	1.93
20	E	3495	3087	0.00
20	E	3495	3087	0.00
21	E	3382	2987	6.99
21	E	3382	2987	6.98
22	E	3380	2985	0.00
22	E	3380	2985	0.00
23	E	1660	1466	2.96
23	E	1660	1466	2.96
24	E	1650	1457	0.00
24	E	1650	1457	0.00
25	E	1476	1303	0.00
25	E	1476	1303	0.00
26	E	1453	1283	0.00
26	E	1453	1283	0.00
27	E	1418	1252	0.71
27	E	1418	1252	0.71
28	E	1413	1247	0.01
28	E	1413	1247	0.01
29	E	1292	1141	0.00
29	E	1292	1141	0.00
30	E	1187	1048	6.83
30	E	1187	1048	6.83
31	E	1112	982	0.00
31	E	1112	982	0.00
32	E	1003	886	2.01
32	E	1003	886	2.02
33	E	897	792	6.04
33	E	897	792	6.04
34	E	599	529	0.00
34	E	599	529	0.00
35	E	427	377	0.41
35	E	427	377	0.41
36	E	324	286	0.00
36	E	324	286	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44209.5 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 39041.4 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 HSEh1PBE/STO-3G

A	B	C
0.08608	0.08012	0.08012

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.353
N2	0.000	0.000	-1.353
C3	-0.004	1.403	0.786
C4	1.217	-0.698	0.786
C5	-1.213	-0.705	0.786
C6	0.004	1.403	-0.786
C7	-1.217	-0.698	-0.786
C8	1.213	-0.705	-0.786
H9	0.886	1.921	1.181
H10	-0.902	1.912	1.172
H11	1.221	-1.727	1.181
H12	2.107	-0.175	1.172
H13	-2.106	-0.194	1.181
H14	-1.205	-1.737	1.172
H15	-0.886	1.921	-1.181
H16	0.902	1.912	-1.172
H17	-1.221	-1.727	-1.181
H18	-2.107	-0.175	-1.172
H19	2.106	-0.194	-1.181
H20	1.205	-1.737	-1.172

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		2.7065	1.5135	1.5135	1.5135	2.5583	2.5583	2.5583	2.1222	2.1217	2.1222	2.1217	2.1222	2.1217	3.3006	3.2935	3.3006	3.2935	3.3006	3.2935
N2	2.7065		2.5583	2.5583	2.5583	1.5135	1.5135	1.5135	3.3006	3.2935	3.3006	3.2935	3.3006	3.2935	2.1222	2.1217	2.1222	2.1217	2.1222	2.1217
C3	1.5135	2.5583		2.4304	2.4304	1.5719	2.8913	2.8974	1.1020	1.1020	3.3845	2.6635	2.6695	3.3841	2.2165	2.2165	3.8921	3.2785	3.2967	3.8930
C4	1.5135	2.5583	2.4304		2.4304	2.8913	2.8974	1.5719	2.6695	3.3841	1.1020	1.1020	3.3845	2.6635	3.8921	3.2785	3.2967	3.8930	2.2165	2.2165
C5	1.5135	2.5583	2.4304	2.4304		2.8974	1.5719	2.8913	3.3845	2.6635	2.6695	3.3841	1.1020	1.1020	3.2967	3.8930	2.2165	2.2165	3.8921	3.2785
C6	2.5583	1.5135	1.5719	2.8913	2.8974		2.4304	2.4304	2.2165	2.2165	3.8921	3.2785	3.2967	3.8930	1.1020	1.1020	3.3845	2.6635	2.6695	3.3841
C7	2.5583	1.5135	2.8913	2.8974	1.5719	2.4304		2.4304	3.8921	3.2785	3.2967	3.8930	2.2165	2.2165	2.6695	3.3841	1.1020	1.1020	3.3845	2.6635
C8	2.5583	1.5135	2.8974	1.5719	2.8913	2.4304	2.4304		3.2967	3.8930	2.2165	2.2165	3.8921	3.2785	3.3845	2.6635	2.6695	3.3841	1.1020	1.1020
H9	2.1222	3.3006	1.1020	2.6695	3.3845	2.2165	3.8921	3.2967		1.7871	3.6636	2.4259	3.6636	4.2130	2.9516	2.3529	4.8292	4.3455	3.3965	4.3608
H10	2.1217	3.2935	1.1020	3.3841	2.6635	2.2165	3.2785	3.8930	1.7871		4.2130	3.6615	2.4259	3.6615	2.3529	2.9577	4.3455	3.3625	4.3608	4.8218
H11	2.1222	3.3006	3.3845	1.1020	2.6695	3.8921	3.2967	2.2165	3.6636	4.2130		1.7871	3.6636	2.4259	4.8292	4.3455	3.3965	4.3608	2.9516	2.3529
H12	2.1217	3.2935	2.6635	1.1020	3.3841	3.2785	3.8930	2.2165	2.4259	3.6615	1.7871		4.2130	3.6615	4.3455	3.3625	4.3608	4.8218	2.3529	2.9577
H13	2.1222	3.3006	2.6695	3.3845	1.1020	3.2967	2.2165	3.8921	3.6636	2.4259	3.6636	4.2130		1.7871	3.3965	4.3608	2.9516	2.3529	4.8292	4.3455
H14	2.1217	3.2935	3.3841	2.6635	1.1020	3.8930	2.2165	3.2785	4.2130	3.6615	2.4259	3.6615	1.7871		4.3608	4.8218	2.3529	2.9577	4.3455	3.3625
H15	3.3006	2.1222	2.2165	3.8921	3.2967	1.1020	2.6695	3.3845	2.9516	2.3529	4.8292	4.3455	3.3965	4.3608		1.7871	3.6636	2.4259	3.6636	4.2130
H16	3.2935	2.1217	2.2165	3.2785	3.8930	1.1020	3.3841	2.6635	2.3529	2.9577	4.3455	3.3625	4.3608	4.8218	1.7871		4.2130	3.6615	2.4259	3.6615
H17	3.3006	2.1222	3.8921	3.2967	2.2165	3.3845	1.1020	2.6695	4.8292	4.3455	3.3965	4.3608	2.9516	2.3529	3.6636	4.2130		1.7871	3.6636	2.4259
H18	3.2935	2.1217	3.2785	3.8930	2.2165	2.6635	1.1020	3.3841	4.3455	3.3625	4.3608	4.8218	2.3529	2.9577	2.4259	3.6615	1.7871		4.2130	3.6615
H19	3.3006	2.1222	3.2967	2.2165	3.8921	2.6695	3.3845	1.1020	3.3965	4.3608	2.9516	2.3529	4.8292	4.3455	3.6636	2.4259	3.6636	4.2130		1.7871
H20	3.2935	2.1217	3.8930	2.2165	3.2785	3.3841	2.6635	1.1020	4.3608	4.8218	2.3529	2.9577	4.3455	3.3625	4.2130	3.6615	2.4259	3.6615	1.7871

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	112.013	N1	C3	H9	107.417
N1	C3	H10	107.380	N1	C4	C8	112.013
N1	C4	H11	107.417	N1	C4	H12	107.380
N1	C5	C7	112.013	N1	C5	H13	107.417
N1	C5	H14	107.380	N2	C6	C3	112.013
N2	C6	H15	107.417	N2	C6	H16	107.380
N2	C7	C5	112.013	N2	C7	H17	107.417
N2	C7	H18	107.380	N2	C8	C4	112.013
N2	C8	H19	107.417	N2	C8	H20	107.380
C3	N1	C4	106.813	C3	N1	C5	106.813
C3	C6	H15	110.753	C3	C6	H16	110.756
C4	N1	C5	106.813	C4	C8	H19	110.753
C4	C8	H20	110.756	C5	C6	H15	101.369
C5	C6	H16	150.271	C6	N2	C7	106.813
C6	N2	C8	106.813	C6	C3	H9	110.753
C6	C3	H10	110.756	C7	N2	C8	106.813
C7	C5	H13	110.753	C7	C5	H14	110.756
C8	C4	H11	110.753	C8	C4	H12	110.756
H9	C3	H10	108.356	H11	C4	H12	108.356
H13	C5	H14	108.356	H15	C6	H16	108.356
H17	C7	H18	108.356	H19	C8	H20	108.356

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.223
2	N	-0.223
3	C	-0.090
4	C	-0.090
5	C	-0.090
6	C	-0.090
7	C	-0.090
8	C	-0.090
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	-43.619	0.000	0.000
y	0.000	-43.619	0.000
z	0.000	0.000	-54.439

Traceless
	x	y	z
x	5.410	0.000	0.000
y	0.000	5.410	0.000
z	0.000	0.000	-10.820

Polar
3z²-r²	-21.640
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	6.336	0.000	0.000
y	0.000	6.335	0.000
z	0.000	0.000	4.948

<r²> (average value of r²) Å²

<r²>	218.514
(<r²>)^1/2	14.782

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HSEh1PBE/STO-3G

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: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)