CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-345.380454
Energy at 298.15K	-345.397472
HF Energy	-345.380454
Nuclear repulsion energy	423.444686

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 TPSSh/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2970	0.00
2	A₁	3028	2945	0.00
3	A₁	1482	1441	0.00
4	A₁	1346	1308	0.00
5	A₁	1255	1220	0.00
6	A₁	1009	981	0.00
7	A₁	969	943	0.00
8	A₁	808	786	0.00
9	A₁	592	576	0.00
10	A₁	94	91	0.00
11	A₂	3075	2990	0.00
12	A₂	3013	2930	141.89
13	A₂	1473	1432	3.37
14	A₂	1372	1334	12.23
15	A₂	1179	1146	0.00
16	A₂	985	958	21.89
17	A₂	789	767	0.01
18	A₂	766	745	61.96
19	E	3080	2995	103.76
19	E	3080	2995	103.77
20	E	3056	2971	0.00
20	E	3056	2971	0.00
21	E	3022	2939	130.67
21	E	3022	2939	130.85
22	E	3012	2929	0.00
22	E	3012	2929	0.00
23	E	1473	1433	7.14
23	E	1473	1433	7.19
24	E	1462	1422	0.00
24	E	1462	1422	0.00
25	E	1341	1304	9.08
25	E	1341	1304	9.08
26	E	1335	1298	0.00
26	E	1335	1298	0.00
27	E	1314	1278	0.00
27	E	1314	1278	0.00
28	E	1312	1276	0.00
28	E	1312	1276	0.00
29	E	1196	1163	0.00
29	E	1196	1163	0.00
30	E	1080	1050	40.16
30	E	1080	1050	40.18
31	E	1039	1010	0.00
31	E	1039	1010	0.00
32	E	900	875	4.12
32	E	900	875	4.11
33	E	813	790	3.84
33	E	813	790	3.84
34	E	574	558	0.00
34	E	574	558	0.00
35	E	401	390	0.00
35	E	401	390	0.00
36	E	319	310	0.00
36	E	319	310	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39872.5 cm^-1
Scaled (by 0.9724) 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 TPSSh/cc-pVDZ

A	B	C
0.08842	0.08306	0.08306

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.291
N2	0.000	0.000	-1.291
C3	-0.001	1.383	0.781
C4	1.198	-0.691	0.781
C5	-1.198	-0.692	0.781
C6	0.001	1.383	-0.781
C7	-1.198	-0.691	-0.781
C8	1.198	-0.692	-0.781
H9	0.888	1.894	1.188
H10	-0.891	1.892	1.186
H11	1.196	-1.716	1.188
H12	2.084	-0.174	1.186
H13	-2.084	-0.178	1.188
H14	-1.193	-1.718	1.186
H15	-0.888	1.894	-1.188
H16	0.891	1.892	-1.186
H17	-1.196	-1.716	-1.188
H18	-2.084	-0.174	-1.186
H19	2.084	-0.178	-1.188
H20	1.193	-1.718	-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		2.5813	1.4741	1.4741	1.4741	2.4912	2.4912	2.4912	2.0941	2.0938	2.0941	2.0938	2.0941	2.0938	3.2432	3.2418	3.2432	3.2418	3.2432	3.2418
N2	2.5813		2.4912	2.4912	2.4912	1.4741	1.4741	1.4741	3.2432	3.2418	3.2432	3.2418	3.2432	3.2418	2.0941	2.0938	2.0941	2.0938	2.0941	2.0938
C3	1.4741	2.4912		2.3959	2.3959	1.5624	2.8598	2.8608	1.1026	1.1026	3.3469	2.6335	2.6349	3.3468	2.2193	2.2193	3.8615	3.2615	3.2649	3.8615
C4	1.4741	2.4912	2.3959		2.3959	2.8598	2.8608	1.5624	2.6349	3.3468	1.1026	1.1026	3.3470	2.6335	3.8615	3.2615	3.2649	3.8615	2.2193	2.2193
C5	1.4741	2.4912	2.3959	2.3959		2.8608	1.5624	2.8598	3.3469	2.6335	2.6349	3.3468	1.1026	1.1026	3.2649	3.8615	2.2193	2.2193	3.8615	3.2615
C6	2.4912	1.4741	1.5624	2.8598	2.8608		2.3959	2.3959	2.2193	2.2193	3.8615	3.2615	3.2649	3.8615	1.1026	1.1026	3.3469	2.6335	2.6349	3.3468
C7	2.4912	1.4741	2.8598	2.8608	1.5624	2.3959		2.3959	3.8615	3.2615	3.2649	3.8615	2.2193	2.2193	2.6349	3.3468	1.1026	1.1026	3.3470	2.6335
C8	2.4912	1.4741	2.8608	1.5624	2.8598	2.3959	2.3959		3.2649	3.8615	2.2193	2.2193	3.8615	3.2615	3.3469	2.6335	2.6349	3.3468	1.1026	1.1026
H9	2.0941	3.2432	1.1026	2.6349	3.3469	2.2193	3.8615	3.2649		1.7792	3.6227	2.3887	3.6227	4.1679	2.9664	2.3744	4.7976	4.3297	3.3713	4.3326
H10	2.0938	3.2418	1.1026	3.3468	2.6335	2.2193	3.2615	3.8615	1.7792		4.1679	3.6220	2.3887	3.6220	2.3744	2.9676	4.3297	3.3648	4.3326	4.7959
H11	2.0941	3.2432	3.3469	1.1026	2.6349	3.8615	3.2649	2.2193	3.6227	4.1679		1.7792	3.6227	2.3887	4.7976	4.3297	3.3713	4.3326	2.9664	2.3744
H12	2.0938	3.2418	2.6335	1.1026	3.3468	3.2615	3.8615	2.2193	2.3887	3.6220	1.7792		4.1679	3.6220	4.3297	3.3648	4.3326	4.7959	2.3744	2.9676
H13	2.0941	3.2432	2.6349	3.3470	1.1026	3.2649	2.2193	3.8615	3.6227	2.3887	3.6227	4.1679		1.7792	3.3713	4.3326	2.9664	2.3744	4.7976	4.3297
H14	2.0938	3.2418	3.3468	2.6335	1.1026	3.8615	2.2193	3.2615	4.1679	3.6220	2.3887	3.6220	1.7792		4.3326	4.7959	2.3744	2.9676	4.3297	3.3648
H15	3.2432	2.0941	2.2193	3.8615	3.2649	1.1026	2.6349	3.3469	2.9664	2.3744	4.7976	4.3297	3.3713	4.3326		1.7792	3.6227	2.3887	3.6227	4.1679
H16	3.2418	2.0938	2.2193	3.2615	3.8615	1.1026	3.3468	2.6335	2.3744	2.9676	4.3297	3.3648	4.3326	4.7959	1.7792		4.1679	3.6220	2.3887	3.6220
H17	3.2432	2.0941	3.8615	3.2649	2.2193	3.3469	1.1026	2.6349	4.7976	4.3297	3.3713	4.3326	2.9664	2.3744	3.6227	4.1679		1.7792	3.6227	2.3887
H18	3.2418	2.0938	3.2615	3.8615	2.2193	2.6335	1.1026	3.3468	4.3297	3.3648	4.3326	4.7959	2.3744	2.9676	2.3887	3.6220	1.7792		4.1679	3.6220
H19	3.2432	2.0941	3.2649	2.2193	3.8615	2.6349	3.3470	1.1026	3.3713	4.3326	2.9664	2.3744	4.7976	4.3297	3.6227	2.3887	3.6227	4.1679		1.7792
H20	3.2418	2.0938	3.8615	2.2193	3.2615	3.3468	2.6335	1.1026	4.3326	4.7959	2.3744	2.9676	4.3297	3.3648	4.1679	3.6220	2.3887	3.6220	1.7792

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.220	N1	C3	H9	107.849
N1	C3	H10	107.824	N1	C4	C8	110.220
N1	C4	H11	107.849	N1	C4	H12	107.824
N1	C5	C7	110.220	N1	C5	H13	107.849
N1	C5	H14	107.824	N2	C6	C3	110.220
N2	C6	H15	107.849	N2	C6	H16	107.824
N2	C7	C5	110.220	N2	C7	H17	107.849
N2	C7	H18	107.824	N2	C8	C4	110.220
N2	C8	H19	107.849	N2	C8	H20	107.824
C3	N1	C4	108.712	C3	N1	C5	108.712
C3	C6	H15	111.608	C3	C6	H16	111.604
C4	N1	C5	108.712	C4	C8	H19	111.608
C4	C8	H20	111.604	C5	C6	H15	101.518
C5	C6	H16	150.877	C6	N2	C7	108.712
C6	N2	C8	108.712	C6	C3	H9	111.608
C6	C3	H10	111.604	C7	N2	C8	108.712
C7	C5	H13	111.608	C7	C5	H14	111.604
C8	C4	H11	111.608	C8	C4	H12	111.604
H9	C3	H10	107.569	H11	C4	H12	107.569
H13	C5	H14	107.569	H15	C6	H16	107.569
H17	C7	H18	107.569	H19	C8	H20	107.569

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.300
2	N	-0.300
3	C	0.056
4	C	0.056
5	C	0.056
6	C	0.056
7	C	0.056
8	C	0.056
9	H	0.022
10	H	0.022
11	H	0.022
12	H	0.022
13	H	0.022
14	H	0.022
15	H	0.022
16	H	0.022
17	H	0.022
18	H	0.022
19	H	0.022
20	H	0.022

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.652	0.000	0.000
y	0.000	11.651	0.000
z	0.000	0.000	10.083

<r²> (average value of r²) Å²

<r²>	215.038
(<r²>)^1/2	14.664

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: TPSSh/cc-pVDZ

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: TPSSh/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)