CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-345.373072
Energy at 298.15K	-345.390075
HF Energy	-345.373072
Nuclear repulsion energy	423.648062

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2946	0.00
2	A₁	3046	2920	0.00
3	A₁	1518	1455	0.00
4	A₁	1366	1309	0.00
5	A₁	1270	1217	0.00
6	A₁	1020	978	0.00
7	A₁	965	925	0.00
8	A₁	807	774	0.00
9	A₁	595	570	0.00
10	A₁	83	80	0.00
11	A₂	3093	2965	0.00
12	A₂	3032	2906	133.27
13	A₂	1510	1447	1.96
14	A₂	1388	1331	9.92
15	A₂	1194	1144	0.00
16	A₂	987	947	20.50
17	A₂	802	769	0.01
18	A₂	763	731	62.78
19	E	3099	2971	104.04
19	E	3099	2971	104.02
20	E	3075	2948	0.00
20	E	3075	2948	0.00
21	E	3039	2914	124.00
21	E	3039	2914	123.87
22	E	3031	2906	0.00
22	E	3031	2906	0.00
23	E	1509	1447	5.89
23	E	1509	1447	5.92
24	E	1497	1435	0.00
24	E	1497	1435	0.00
25	E	1355	1299	7.94
25	E	1355	1299	7.94
26	E	1348	1292	0.00
26	E	1348	1292	0.00
27	E	1333	1277	0.22
27	E	1333	1277	0.22
28	E	1330	1275	0.00
28	E	1330	1275	0.00
29	E	1206	1156	0.00
29	E	1206	1156	0.00
30	E	1077	1033	39.25
30	E	1077	1033	39.26
31	E	1039	996	0.01
31	E	1039	996	0.01
32	E	898	860	3.83
32	E	898	860	3.83
33	E	822	788	3.92
33	E	822	788	3.92
34	E	574	550	0.00
34	E	574	550	0.00
35	E	406	389	0.00
35	E	406	389	0.00
36	E	322	309	0.00
36	E	322	309	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40212.4 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 38551.6 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/6-31G**

A	B	C
0.08848	0.08303	0.08303

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

Geometric Data calculated at TPSSh/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.292
N2	0.000	0.000	-1.292
C3	-0.001	1.384	0.782
C4	1.199	-0.691	0.782
C5	-1.198	-0.693	0.782
C6	0.001	1.384	-0.782
C7	-1.199	-0.691	-0.782
C8	1.198	-0.693	-0.782
H9	0.882	1.892	1.186
H10	-0.888	1.888	1.183
H11	1.197	-1.710	1.186
H12	2.079	-0.175	1.183
H13	-2.079	-0.182	1.186
H14	-1.191	-1.713	1.183
H15	-0.882	1.892	-1.186
H16	0.888	1.888	-1.183
H17	-1.197	-1.710	-1.186
H18	-2.079	-0.175	-1.183
H19	2.079	-0.182	-1.186
H20	1.191	-1.713	-1.183

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		2.5846	1.4748	1.4748	1.4748	2.4934	2.4934	2.4934	2.0899	2.0895	2.0899	2.0895	2.0899	2.0895	3.2400	3.2374	3.2400	3.2374	3.2400	3.2374
N2	2.5846		2.4934	2.4934	2.4934	1.4748	1.4748	1.4748	3.2400	3.2374	3.2400	3.2374	3.2400	3.2374	2.0899	2.0895	2.0899	2.0895	2.0899	2.0895
C3	1.4748	2.4934		2.3967	2.3967	1.5638	2.8607	2.8628	1.0961	1.0961	3.3420	2.6305	2.6330	3.3417	2.2150	2.2149	3.8564	3.2572	3.2638	3.8566
C4	1.4748	2.4934	2.3967		2.3967	2.8607	2.8628	1.5638	2.6330	3.3417	1.0961	1.0961	3.3420	2.6305	3.8564	3.2572	3.2638	3.8566	2.2150	2.2149
C5	1.4748	2.4934	2.3967	2.3967		2.8628	1.5638	2.8607	3.3420	2.6305	2.6330	3.3417	1.0961	1.0961	3.2638	3.8566	2.2150	2.2149	3.8564	3.2572
C6	2.4934	1.4748	1.5638	2.8607	2.8628		2.3967	2.3967	2.2150	2.2149	3.8564	3.2572	3.2638	3.8566	1.0961	1.0961	3.3420	2.6305	2.6330	3.3417
C7	2.4934	1.4748	2.8607	2.8628	1.5638	2.3967		2.3967	3.8564	3.2572	3.2638	3.8566	2.2150	2.2149	2.6330	3.3417	1.0961	1.0961	3.3420	2.6305
C8	2.4934	1.4748	2.8628	1.5638	2.8607	2.3967	2.3967		3.2638	3.8566	2.2150	2.2149	3.8564	3.2572	3.3420	2.6305	2.6330	3.3417	1.0961	1.0961
H9	2.0899	3.2400	1.0961	2.6330	3.3420	2.2150	3.8564	3.2638		1.7699	3.6151	2.3886	3.6151	4.1585	2.9559	2.3688	4.7873	4.3189	3.3703	4.3245
H10	2.0895	3.2374	1.0961	3.3417	2.6305	2.2149	3.2572	3.8566	1.7699		4.1585	3.6141	2.3886	3.6141	2.3688	2.9581	4.3189	3.3578	4.3245	4.7844
H11	2.0899	3.2400	3.3420	1.0961	2.6330	3.8564	3.2638	2.2150	3.6151	4.1585		1.7699	3.6151	2.3886	4.7873	4.3189	3.3703	4.3245	2.9559	2.3688
H12	2.0895	3.2374	2.6305	1.0961	3.3417	3.2572	3.8566	2.2149	2.3886	3.6141	1.7699		4.1585	3.6141	4.3189	3.3578	4.3245	4.7844	2.3688	2.9581
H13	2.0899	3.2400	2.6330	3.3420	1.0961	3.2638	2.2150	3.8564	3.6151	2.3886	3.6151	4.1585		1.7699	3.3703	4.3245	2.9559	2.3688	4.7873	4.3189
H14	2.0895	3.2374	3.3417	2.6305	1.0961	3.8566	2.2149	3.2572	4.1585	3.6141	2.3886	3.6141	1.7699		4.3245	4.7844	2.3688	2.9581	4.3189	3.3578
H15	3.2400	2.0899	2.2150	3.8564	3.2638	1.0961	2.6330	3.3420	2.9559	2.3688	4.7873	4.3189	3.3703	4.3245		1.7699	3.6151	2.3886	3.6151	4.1585
H16	3.2374	2.0895	2.2149	3.2572	3.8566	1.0961	3.3417	2.6305	2.3688	2.9581	4.3189	3.3578	4.3245	4.7844	1.7699		4.1585	3.6141	2.3886	3.6141
H17	3.2400	2.0899	3.8564	3.2638	2.2150	3.3420	1.0961	2.6330	4.7873	4.3189	3.3703	4.3245	2.9559	2.3688	3.6151	4.1585		1.7699	3.6151	2.3886
H18	3.2374	2.0895	3.2572	3.8566	2.2149	2.6305	1.0961	3.3417	4.3189	3.3578	4.3245	4.7844	2.3688	2.9581	2.3886	3.6141	1.7699		4.1585	3.6141
H19	3.2400	2.0899	3.2638	2.2150	3.8564	2.6330	3.3420	1.0961	3.3703	4.3245	2.9559	2.3688	4.7873	4.3189	3.6151	2.3886	3.6151	4.1585		1.7699
H20	3.2374	2.0895	3.8566	2.2149	3.2572	3.3417	2.6305	1.0961	4.3245	4.7844	2.3688	2.9581	4.3189	3.3578	4.1585	3.6141	2.3886	3.6141	1.7699

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.246	N1	C3	H9	107.852
N1	C3	H10	107.818	N1	C4	C8	110.246
N1	C4	H11	107.852	N1	C4	H12	107.818
N1	C5	C7	110.246	N1	C5	H13	107.852
N1	C5	H14	107.818	N2	C6	C3	110.246
N2	C6	H15	107.852	N2	C6	H16	107.818
N2	C7	C5	110.246	N2	C7	H17	107.852
N2	C7	H18	107.818	N2	C8	C4	110.246
N2	C8	H19	107.852	N2	C8	H20	107.818
C3	N1	C4	108.686	C3	N1	C5	108.686
C3	C6	H15	111.547	C3	C6	H16	111.541
C4	N1	C5	108.686	C4	C8	H19	111.547
C4	C8	H20	111.541	C5	C6	H15	101.537
C5	C6	H16	150.754	C6	N2	C7	108.686
C6	N2	C8	108.686	C6	C3	H9	111.547
C6	C3	H10	111.541	C7	N2	C8	108.686
C7	C5	H13	111.547	C7	C5	H14	111.541
C8	C4	H11	111.547	C8	C4	H12	111.541
H9	C3	H10	107.676	H11	C4	H12	107.677
H13	C5	H14	107.677	H15	C6	H16	107.676
H17	C7	H18	107.677	H19	C8	H20	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.411
2	N	-0.411
3	C	-0.107
4	C	-0.107
5	C	-0.107
6	C	-0.107
7	C	-0.107
8	C	-0.107
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122
13	H	0.122
14	H	0.122
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.122
19	H	0.122
20	H	0.122

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	11.175	0.000	0.000
y	0.000	11.174	0.000
z	0.000	0.000	9.619

<r²> (average value of r²) Å²

<r²>	214.646
(<r²>)^1/2	14.651

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: TPSSh/6-31G**

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/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)