CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-345.065264
Energy at 298.15K	-345.082447
HF Energy	-345.065264
Nuclear repulsion energy	427.108568

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3051	2933	0.00
2	A₁'	1493	1435	0.00
3	A₁'	1356	1304	0.00
4	A₁'	986	947	0.00
5	A₁'	833	801	0.00
6	A₁'	610	586	0.00
7	A₁"	3074	2954	0.00
8	A₁"	1264	1214	0.00
9	A₁"	1024	984	0.00
10	A₁"	80	77	0.00
11	A₂'	3096	2976	0.00
12	A₂'	1196	1149	0.00
13	A₂'	809	777	0.00
14	A₂"	3038	2920	112.21
15	A₂"	1485	1427	8.27
16	A₂"	1383	1329	2.50
17	A₂"	1007	968	23.55
18	A₂"	786	755	65.75
19	E'	3102	2982	88.34
19	E'	3102	2982	88.39
20	E'	3045	2926	118.64
20	E'	3045	2926	118.70
21	E'	1486	1428	12.01
21	E'	1486	1428	12.02
22	E'	1360	1307	12.92
22	E'	1360	1307	12.92
23	E'	1323	1272	0.28
23	E'	1323	1272	0.28
24	E'	1107	1064	42.90
24	E'	1107	1064	42.92
25	E'	915	879	3.98
25	E'	915	879	3.98
26	E'	829	796	3.85
26	E'	829	796	3.85
27	E'	421	405	0.00
27	E'	421	405	0.00
28	E"	3076	2957	0.00
28	E"	3076	2957	0.00
29	E"	3036	2918	0.00
29	E"	3036	2918	0.00
30	E"	1474	1417	0.00
30	E"	1474	1417	0.00
31	E"	1351	1298	0.00
31	E"	1351	1298	0.00
32	E"	1326	1274	0.00
32	E"	1326	1274	0.00
33	E"	1210	1163	0.00
33	E"	1210	1163	0.00
34	E"	1061	1019	0.00
34	E"	1061	1019	0.00
35	E"	589	566	0.00
35	E"	589	566	0.00
36	E"	331	318	0.00
36	E"	331	318	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40326.9 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 38758.2 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/cc-pVTZ

A	B	C
0.08984	0.08453	0.08453

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.275
N2	0.000	0.000	-1.275
C3	0.000	1.372	0.776
C4	1.188	-0.686	0.776
C5	-1.188	-0.686	0.776
C6	0.000	1.372	-0.776
C7	-1.188	-0.686	-0.776
C8	1.188	-0.686	-0.776
H9	0.881	1.881	1.176
H10	-0.881	1.881	1.176
H11	1.188	-1.703	1.176
H12	2.069	-0.178	1.176
H13	-2.069	-0.178	1.176
H14	-1.188	-1.703	1.176
H15	-0.881	1.881	-1.176
H16	0.881	1.881	-1.176
H17	-1.188	-1.703	-1.176
H18	-2.069	-0.178	-1.176
H19	2.069	-0.178	-1.176
H20	1.188	-1.703	-1.176

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		2.5491	1.4595	1.4595	1.4595	2.4673	2.4673	2.4673	2.0788	2.0788	2.0788	2.0788	2.0788	2.0788	3.2124	3.2124	3.2124	3.2124	3.2124	3.2124
N2	2.5491		2.4673	2.4673	2.4673	1.4595	1.4595	1.4595	3.2124	3.2124	3.2124	3.2124	3.2124	3.2124	2.0788	2.0788	2.0788	2.0788	2.0788	2.0788
C3	1.4595	2.4673		2.3760	2.3760	1.5526	2.8383	2.8383	1.0930	1.0930	3.3205	2.6155	2.6155	3.3205	2.2018	2.2018	3.8313	3.2395	3.2395	3.8313
C4	1.4595	2.4673	2.3760		2.3760	2.8383	2.8383	1.5526	2.6155	3.3205	1.0930	1.0930	3.3205	2.6155	3.8313	3.2395	3.2395	3.8313	2.2018	2.2018
C5	1.4595	2.4673	2.3760	2.3760		2.8383	1.5526	2.8383	3.3205	2.6155	2.6155	3.3205	1.0930	1.0930	3.2395	3.8313	2.2018	2.2018	3.8313	3.2395
C6	2.4673	1.4595	1.5526	2.8383	2.8383		2.3760	2.3760	2.2018	2.2018	3.8313	3.2395	3.2395	3.8313	1.0930	1.0930	3.3205	2.6155	2.6155	3.3205
C7	2.4673	1.4595	2.8383	2.8383	1.5526	2.3760		2.3760	3.8313	3.2395	3.2395	3.8313	2.2018	2.2018	2.6155	3.3205	1.0930	1.0930	3.3205	2.6155
C8	2.4673	1.4595	2.8383	1.5526	2.8383	2.3760	2.3760		3.2395	3.8313	2.2018	2.2018	3.8313	3.2395	3.3205	2.6155	2.6155	3.3205	1.0930	1.0930
H9	2.0788	3.2124	1.0930	2.6155	3.3205	2.2018	3.8313	3.2395		1.7614	3.5966	2.3764	3.5966	4.1378	2.9392	2.3530	4.7600	4.2979	3.3442	4.2979
H10	2.0788	3.2124	1.0930	3.3205	2.6155	2.2018	3.2395	3.8313	1.7614		4.1378	3.5966	2.3764	3.5966	2.3530	2.9392	4.2979	3.3442	4.2979	4.7600
H11	2.0788	3.2124	3.3205	1.0930	2.6155	3.8313	3.2395	2.2018	3.5966	4.1378		1.7614	3.5966	2.3764	4.7600	4.2979	3.3442	4.2979	2.9392	2.3530
H12	2.0788	3.2124	2.6155	1.0930	3.3205	3.2395	3.8313	2.2018	2.3764	3.5966	1.7614		4.1378	3.5966	4.2979	3.3442	4.2979	4.7600	2.3530	2.9392
H13	2.0788	3.2124	2.6155	3.3205	1.0930	3.2395	2.2018	3.8313	3.5966	2.3764	3.5966	4.1378		1.7614	3.3442	4.2979	2.9392	2.3530	4.7600	4.2979
H14	2.0788	3.2124	3.3205	2.6155	1.0930	3.8313	2.2018	3.2395	4.1378	3.5966	2.3764	3.5966	1.7614		4.2979	4.7600	2.3530	2.9392	4.2979	3.3442
H15	3.2124	2.0788	2.2018	3.8313	3.2395	1.0930	2.6155	3.3205	2.9392	2.3530	4.7600	4.2979	3.3442	4.2979		1.7614	3.5966	2.3764	3.5966	4.1378
H16	3.2124	2.0788	2.2018	3.2395	3.8313	1.0930	3.3205	2.6155	2.3530	2.9392	4.2979	3.3442	4.2979	4.7600	1.7614		4.1378	3.5966	2.3764	3.5966
H17	3.2124	2.0788	3.8313	3.2395	2.2018	3.3205	1.0930	2.6155	4.7600	4.2979	3.3442	4.2979	2.9392	2.3530	3.5966	4.1378		1.7614	3.5966	2.3764
H18	3.2124	2.0788	3.2395	3.8313	2.2018	2.6155	1.0930	3.3205	4.2979	3.3442	4.2979	4.7600	2.3530	2.9392	2.3764	3.5966	1.7614		4.1378	3.5966
H19	3.2124	2.0788	3.2395	2.2018	3.8313	2.6155	3.3205	1.0930	3.3442	4.2979	2.9392	2.3530	4.7600	4.2979	3.5966	2.3764	3.5966	4.1378		1.7614
H20	3.2124	2.0788	3.8313	2.2018	3.2395	3.3205	2.6155	1.0930	4.2979	4.7600	2.3530	2.9392	4.2979	3.3442	4.1378	3.5966	2.3764	3.5966	1.7614

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.962	N1	C3	H9	108.209
N1	C3	H10	108.209	N1	C4	C8	109.962
N1	C4	H11	108.209	N1	C4	H12	108.209
N1	C5	C7	109.962	N1	C5	H13	108.209
N1	C5	H14	108.209	N2	C6	C3	109.962
N2	C6	H15	108.209	N2	C6	H16	108.209
N2	C7	C5	109.962	N2	C7	H17	108.209
N2	C7	H18	108.209	N2	C8	C4	109.962
N2	C8	H19	108.209	N2	C8	H20	108.209
C3	N1	C4	108.976	C3	N1	C5	108.976
C3	C6	H15	111.478	C3	C6	H16	111.478
C4	N1	C5	108.976	C4	C8	H19	111.478
C4	C8	H20	111.478	C5	C6	H15	101.564
C5	C6	H16	151.045	C6	N2	C7	108.976
C6	N2	C8	108.976	C6	C3	H9	111.478
C6	C3	H10	111.478	C7	N2	C8	108.976
C7	C5	H13	111.478	C7	C5	H14	111.478
C8	C4	H11	111.478	C8	C4	H12	111.478
H9	C3	H10	107.371	H11	C4	H12	107.371
H13	C5	H14	107.371	H15	C6	H16	107.371
H17	C7	H18	107.371	H19	C8	H20	107.371

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.161
2	N	-0.161
3	C	-0.106
4	C	-0.106
5	C	-0.106
6	C	-0.106
7	C	-0.106
8	C	-0.106
9	H	0.080
10	H	0.080
11	H	0.080
12	H	0.080
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.080
17	H	0.080
18	H	0.080
19	H	0.080
20	H	0.080

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	-47.101	0.000	0.000
y	0.000	-47.101	0.000
z	0.000	0.000	-57.439

Traceless
	x	y	z
x	5.169	0.000	0.000
y	0.000	5.169	0.000
z	0.000	0.000	-10.339

Polar
3z²-r²	-20.677
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	12.091	0.000	0.000
y	0.000	12.092	0.000
z	0.000	0.000	11.009

<r²> (average value of r²) Å²

<r²>	212.103
(<r²>)^1/2	14.564

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-345.065254
Energy at 298.15K	-345.082411
HF Energy	-345.065254
Nuclear repulsion energy	427.103248

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2954	0.00
2	A₁	3051	2933	0.00
3	A₁	1494	1436	0.00
4	A₁	1357	1304	0.00
5	A₁	1263	1214	0.00
6	A₁	1023	983	0.00
7	A₁	985	947	0.00
8	A₁	833	801	0.00
9	A₁	610	586	0.00
10	A₁	70	67	0.00
11	A₂	3096	2976	0.00
12	A₂	3038	2920	112.21
13	A₂	1485	1427	8.26
14	A₂	1382	1328	2.53
15	A₂	1195	1148	0.00
16	A₂	1007	968	23.68
17	A₂	807	776	0.05
18	A₂	785	755	65.56
19	E	3102	2982	88.17
19	E	3102	2982	88.22
20	E	3076	2957	0.02
20	E	3076	2957	0.02
21	E	3045	2926	118.74
21	E	3045	2926	118.79
22	E	3036	2918	0.00
22	E	3036	2918	0.00
23	E	1486	1428	12.03
23	E	1486	1428	12.04
24	E	1474	1417	0.00
24	E	1474	1417	0.00
25	E	1360	1307	12.89
25	E	1360	1307	12.89
26	E	1350	1298	0.00
26	E	1350	1298	0.00
27	E	1325	1274	0.00
27	E	1325	1274	0.00
28	E	1323	1272	0.26
28	E	1323	1272	0.26
29	E	1210	1163	0.00
29	E	1210	1163	0.00
30	E	1107	1064	42.85
30	E	1107	1064	42.87
31	E	1060	1019	0.01
31	E	1060	1019	0.01
32	E	915	879	3.95
32	E	915	879	3.95
33	E	829	797	3.90
33	E	829	797	3.90
34	E	589	566	0.00
34	E	589	566	0.00
35	E	421	404	0.00
35	E	421	404	0.00
36	E	329	317	0.00
36	E	329	317	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40315.2 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 38746.9 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/cc-pVTZ

A	B	C
0.08984	0.08452	0.08452

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.275
N2	0.000	0.000	-1.275
C3	-0.002	1.372	0.776
C4	1.189	-0.684	0.776
C5	-1.187	-0.687	0.776
C6	0.002	1.372	-0.776
C7	-1.189	-0.684	-0.776
C8	1.187	-0.687	-0.776
H9	0.877	1.883	1.179
H10	-0.885	1.878	1.174
H11	1.192	-1.701	1.179
H12	2.069	-0.173	1.174
H13	-2.069	-0.182	1.179
H14	-1.184	-1.705	1.174
H15	-0.877	1.883	-1.179
H16	0.885	1.878	-1.174
H17	-1.192	-1.701	-1.179
H18	-2.069	-0.173	-1.174
H19	2.069	-0.182	-1.179
H20	1.184	-1.705	-1.174

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		2.5492	1.4595	1.4595	1.4595	2.4674	2.4674	2.4674	2.0792	2.0786	2.0792	2.0786	2.0792	2.0786	3.2143	3.2107	3.2143	3.2107	3.2143	3.2107
N2	2.5492		2.4674	2.4674	2.4674	1.4595	1.4595	1.4595	3.2143	3.2107	3.2143	3.2107	3.2143	3.2107	2.0792	2.0786	2.0792	2.0786	2.0792	2.0786
C3	1.4595	2.4674		2.3760	2.3760	1.5525	2.8368	2.8397	1.0930	1.0930	3.3207	2.6140	2.6173	3.3204	2.2018	2.2017	3.8312	3.2351	3.2440	3.8315
C4	1.4595	2.4674	2.3760		2.3760	2.8368	2.8397	1.5525	2.6173	3.3204	1.0930	1.0930	3.3207	2.6140	3.8312	3.2351	3.2440	3.8315	2.2018	2.2017
C5	1.4595	2.4674	2.3760	2.3760		2.8397	1.5525	2.8368	3.3207	2.6140	2.6173	3.3204	1.0930	1.0930	3.2440	3.8315	2.2018	2.2017	3.8312	3.2351
C6	2.4674	1.4595	1.5525	2.8368	2.8397		2.3760	2.3760	2.2018	2.2017	3.8312	3.2351	3.2440	3.8315	1.0930	1.0930	3.3207	2.6140	2.6173	3.3204
C7	2.4674	1.4595	2.8368	2.8397	1.5525	2.3760		2.3760	3.8312	3.2351	3.2440	3.8315	2.2018	2.2017	2.6173	3.3204	1.0930	1.0930	3.3207	2.6140
C8	2.4674	1.4595	2.8397	1.5525	2.8368	2.3760	2.3760		3.2440	3.8315	2.2018	2.2017	3.8312	3.2351	3.3207	2.6140	2.6173	3.3204	1.0930	1.0930
H9	2.0792	3.2143	1.0930	2.6173	3.3207	2.2018	3.8312	3.2440		1.7612	3.5974	2.3767	3.5974	4.1379	2.9376	2.3530	4.7621	4.2942	3.3528	4.3018
H10	2.0786	3.2107	1.0930	3.3204	2.6140	2.2017	3.2351	3.8315	1.7612		4.1379	3.5961	2.3767	3.5961	2.3530	2.9406	4.2942	3.3360	4.3018	4.7582
H11	2.0792	3.2143	3.3207	1.0930	2.6173	3.8312	3.2440	2.2018	3.5974	4.1379		1.7612	3.5974	2.3767	4.7621	4.2942	3.3528	4.3018	2.9376	2.3530
H12	2.0786	3.2107	2.6140	1.0930	3.3204	3.2351	3.8315	2.2017	2.3767	3.5961	1.7612		4.1379	3.5961	4.2942	3.3360	4.3018	4.7582	2.3530	2.9406
H13	2.0792	3.2143	2.6173	3.3207	1.0930	3.2440	2.2018	3.8312	3.5974	2.3767	3.5974	4.1379		1.7612	3.3528	4.3018	2.9376	2.3530	4.7621	4.2942
H14	2.0786	3.2107	3.3204	2.6140	1.0930	3.8315	2.2017	3.2351	4.1379	3.5961	2.3767	3.5961	1.7612		4.3018	4.7582	2.3530	2.9406	4.2942	3.3360
H15	3.2143	2.0792	2.2018	3.8312	3.2440	1.0930	2.6173	3.3207	2.9376	2.3530	4.7621	4.2942	3.3528	4.3018		1.7612	3.5974	2.3767	3.5974	4.1379
H16	3.2107	2.0786	2.2017	3.2351	3.8315	1.0930	3.3204	2.6140	2.3530	2.9406	4.2942	3.3360	4.3018	4.7582	1.7612		4.1379	3.5961	2.3767	3.5961
H17	3.2143	2.0792	3.8312	3.2440	2.2018	3.3207	1.0930	2.6173	4.7621	4.2942	3.3528	4.3018	2.9376	2.3530	3.5974	4.1379		1.7612	3.5974	2.3767
H18	3.2107	2.0786	3.2351	3.8315	2.2017	2.6140	1.0930	3.3204	4.2942	3.3360	4.3018	4.7582	2.3530	2.9406	2.3767	3.5961	1.7612		4.1379	3.5961
H19	3.2143	2.0792	3.2440	2.2018	3.8312	2.6173	3.3207	1.0930	3.3528	4.3018	2.9376	2.3530	4.7621	4.2942	3.5974	2.3767	3.5974	4.1379		1.7612
H20	3.2107	2.0786	3.8315	2.2017	3.2351	3.3204	2.6140	1.0930	4.3018	4.7582	2.3530	2.9406	4.2942	3.3360	4.1379	3.5961	2.3767	3.5961	1.7612

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.965	N1	C3	H9	108.235
N1	C3	H10	108.191	N1	C4	C8	109.965
N1	C4	H11	108.235	N1	C4	H12	108.191
N1	C5	C7	109.965	N1	C5	H13	108.235
N1	C5	H14	108.191	N2	C6	C3	109.965
N2	C6	H15	108.235	N2	C6	H16	108.191
N2	C7	C5	109.965	N2	C7	H17	108.235
N2	C7	H18	108.191	N2	C8	C4	109.965
N2	C8	H19	108.235	N2	C8	H20	108.191
C3	N1	C4	108.973	C3	N1	C5	108.973
C3	C6	H15	111.486	C3	C6	H16	111.474
C4	N1	C5	108.973	C4	C8	H19	111.486
C4	C8	H20	111.474	C5	C6	H15	101.762
C5	C6	H16	150.861	C6	N2	C7	108.973
C6	N2	C8	108.973	C6	C3	H9	111.486
C6	C3	H10	111.474	C7	N2	C8	108.973
C7	C5	H13	111.486	C7	C5	H14	111.474
C8	C4	H11	111.486	C8	C4	H12	111.474
H9	C3	H10	107.358	H11	C4	H12	107.358
H13	C5	H14	107.358	H15	C6	H16	107.358
H17	C7	H18	107.358	H19	C8	H20	107.358

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.161
2	N	-0.161
3	C	-0.106
4	C	-0.106
5	C	-0.106
6	C	-0.106
7	C	-0.106
8	C	-0.106
9	H	0.080
10	H	0.080
11	H	0.080
12	H	0.080
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.080
17	H	0.080
18	H	0.080
19	H	0.080
20	H	0.080

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	-47.099	0.000	0.000
y	0.000	-47.099	0.000
z	0.000	0.000	-57.440

Traceless
	x	y	z
x	5.170	0.000	0.000
y	0.000	5.170	0.000
z	0.000	0.000	-10.340

Polar
3z²-r²	-20.681
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	12.091	0.000	0.000
y	0.000	12.092	0.000
z	0.000	0.000	11.008

<r²> (average value of r²) Å²

<r²>	212.108
(<r²>)^1/2	14.564

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HSEh1PBE/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)