CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-344.066434
Energy at 298.15K
Nuclear repulsion energy	427.702681

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3182	2944	0.00
2	A₁'	1617	1496	0.00
3	A₁'	1463	1354	0.00
4	A₁'	1051	972	0.00
5	A₁'	870	805	0.00
6	A₁'	637	589	0.00
7	A₁"	3197	2958	0.00
8	A₁"	1342	1242	0.00
9	A₁"	1078	998	0.00
10	A₁"	52i	49i	0.00
11	A₂'	3220	2979	0.00
12	A₂'	1268	1173	0.00
13	A₂'	845	782	0.00
14	A₂"	3165	2928	122.02
15	A₂"	1599	1480	7.25
16	A₂"	1473	1363	2.73
17	A₂"	1052	973	26.18
18	A₂"	835	773	80.69
19	E'	3229	2988	110.32
19	E'	3229	2988	110.32
20	E'	3171	2934	115.53
20	E'	3171	2934	115.53
21	E'	1598	1479	10.43
21	E'	1598	1479	10.43
22	E'	1450	1342	14.75
22	E'	1450	1342	14.75
23	E'	1418	1312	1.51
23	E'	1418	1312	1.51
24	E'	1183	1095	46.52
24	E'	1183	1095	46.52
25	E'	964	892	6.11
25	E'	964	892	6.11
26	E'	875	809	5.02
26	E'	875	809	5.02
27	E'	451	418	0.05
27	E'	451	418	0.05
28	E"	3201	2962	0.00
28	E"	3201	2962	0.00
29	E"	3159	2923	0.00
29	E"	3159	2923	0.00
30	E"	1582	1464	0.00
30	E"	1582	1464	0.00
31	E"	1437	1330	0.00
31	E"	1437	1330	0.00
32	E"	1404	1299	0.00
32	E"	1404	1299	0.00
33	E"	1287	1191	0.00
33	E"	1287	1191	0.00
34	E"	1118	1034	0.00
34	E"	1118	1034	0.00
35	E"	621	575	0.00
35	E"	621	575	0.00
36	E"	344	318	0.00
36	E"	344	318	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42411.1 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 39243.0 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 CISD/6-311G*

A	B	C
0.09016	0.08465	0.08465

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

Geometric Data calculated at CISD/6-311G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.277
N2	0.000	0.000	-1.277
C3	0.000	1.370	0.776
C4	1.186	-0.685	0.776
C5	-1.186	-0.685	0.776
C6	0.000	1.370	-0.776
C7	-1.186	-0.685	-0.776
C8	1.186	-0.685	-0.776
H9	0.874	1.879	1.174
H10	-0.874	1.879	1.174
H11	1.190	-1.696	1.174
H12	2.064	-0.182	1.174
H13	-2.064	-0.182	1.174
H14	-1.190	-1.696	1.174
H15	-0.874	1.879	-1.174
H16	0.874	1.879	-1.174
H17	-1.190	-1.696	-1.174
H18	-2.064	-0.182	-1.174
H19	2.064	-0.182	-1.174
H20	1.190	-1.696	-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		2.5538	1.4584	1.4584	1.4584	2.4675	2.4675	2.4675	2.0745	2.0745	2.0745	2.0745	2.0745	2.0745	3.2096	3.2096	3.2096	3.2096	3.2096	3.2096
N2	2.5538		2.4675	2.4675	2.4675	1.4584	1.4584	1.4584	3.2096	3.2096	3.2096	3.2096	3.2096	3.2096	2.0745	2.0745	2.0745	2.0745	2.0745	2.0745
C3	1.4584	2.4675		2.3722	2.3722	1.5512	2.8343	2.8343	1.0872	1.0872	3.3127	2.6129	2.6129	3.3127	2.1967	2.1967	3.8233	3.2358	3.2358	3.8233
C4	1.4584	2.4675	2.3722		2.3722	2.8343	2.8343	1.5512	2.6129	3.3127	1.0872	1.0872	3.3127	2.6129	3.8233	3.2358	3.2358	3.8233	2.1967	2.1967
C5	1.4584	2.4675	2.3722	2.3722		2.8343	1.5512	2.8343	3.3127	2.6129	2.6129	3.3127	1.0872	1.0872	3.2358	3.8233	2.1967	2.1967	3.8233	3.2358
C6	2.4675	1.4584	1.5512	2.8343	2.8343		2.3722	2.3722	2.1967	2.1967	3.8233	3.2358	3.2358	3.8233	1.0872	1.0872	3.3127	2.6129	2.6129	3.3127
C7	2.4675	1.4584	2.8343	2.8343	1.5512	2.3722		2.3722	3.8233	3.2358	3.2358	3.8233	2.1967	2.1967	2.6129	3.3127	1.0872	1.0872	3.3127	2.6129
C8	2.4675	1.4584	2.8343	1.5512	2.8343	2.3722	2.3722		3.2358	3.8233	2.1967	2.1967	3.8233	3.2358	3.3127	2.6129	2.6129	3.3127	1.0872	1.0872
H9	2.0745	3.2096	1.0872	2.6129	3.3127	2.1967	3.8233	3.2358		1.7481	3.5887	2.3797	3.5887	4.1278	2.9279	2.3488	4.7493	4.2890	3.3436	4.2890
H10	2.0745	3.2096	1.0872	3.3127	2.6129	2.1967	3.2358	3.8233	1.7481		4.1278	3.5887	2.3797	3.5887	2.3488	2.9279	4.2890	3.3436	4.2890	4.7493
H11	2.0745	3.2096	3.3127	1.0872	2.6129	3.8233	3.2358	2.1967	3.5887	4.1278		1.7481	3.5887	2.3797	4.7493	4.2890	3.3436	4.2890	2.9279	2.3488
H12	2.0745	3.2096	2.6129	1.0872	3.3127	3.2358	3.8233	2.1967	2.3797	3.5887	1.7481		4.1278	3.5887	4.2890	3.3436	4.2890	4.7493	2.3488	2.9279
H13	2.0745	3.2096	2.6129	3.3127	1.0872	3.2358	2.1967	3.8233	3.5887	2.3797	3.5887	4.1278		1.7481	3.3436	4.2890	2.9279	2.3488	4.7493	4.2890
H14	2.0745	3.2096	3.3127	2.6129	1.0872	3.8233	2.1967	3.2358	4.1278	3.5887	2.3797	3.5887	1.7481		4.2890	4.7493	2.3488	2.9279	4.2890	3.3436
H15	3.2096	2.0745	2.1967	3.8233	3.2358	1.0872	2.6129	3.3127	2.9279	2.3488	4.7493	4.2890	3.3436	4.2890		1.7481	3.5887	2.3797	3.5887	4.1278
H16	3.2096	2.0745	2.1967	3.2358	3.8233	1.0872	3.3127	2.6129	2.3488	2.9279	4.2890	3.3436	4.2890	4.7493	1.7481		4.1278	3.5887	2.3797	3.5887
H17	3.2096	2.0745	3.8233	3.2358	2.1967	3.3127	1.0872	2.6129	4.7493	4.2890	3.3436	4.2890	2.9279	2.3488	3.5887	4.1278		1.7481	3.5887	2.3797
H18	3.2096	2.0745	3.2358	3.8233	2.1967	2.6129	1.0872	3.3127	4.2890	3.3436	4.2890	4.7493	2.3488	2.9279	2.3797	3.5887	1.7481		4.1278	3.5887
H19	3.2096	2.0745	3.2358	2.1967	3.8233	2.6129	3.3127	1.0872	3.3436	4.2890	2.9279	2.3488	4.7493	4.2890	3.5887	2.3797	3.5887	4.1278		1.7481
H20	3.2096	2.0745	3.8233	2.1967	3.2358	3.3127	2.6129	1.0872	4.2890	4.7493	2.3488	2.9279	4.2890	3.3436	4.1278	3.5887	2.3797	3.5887	1.7481

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.104	N1	C3	H9	108.273
N1	C3	H10	108.273	N1	C4	C8	110.104
N1	C4	H11	108.273	N1	C4	H12	108.273
N1	C5	C7	110.104	N1	C5	H13	108.273
N1	C5	H14	108.273	N2	C6	C3	110.104
N2	C6	H15	108.273	N2	C6	H16	108.273
N2	C7	C5	110.104	N2	C7	H17	108.273
N2	C7	H18	108.273	N2	C8	C4	110.104
N2	C8	H19	108.273	N2	C8	H20	108.273
C3	N1	C4	108.831	C3	N1	C5	108.831
C3	C6	H15	111.519	C3	C6	H16	111.519
C4	N1	C5	108.831	C4	C8	H19	111.519
C4	C8	H20	111.519	C5	C6	H15	101.751
C5	C6	H16	151.222	C6	N2	C7	108.831
C6	N2	C8	108.831	C6	C3	H9	111.519
C6	C3	H10	111.519	C7	N2	C8	108.831
C7	C5	H13	111.519	C7	C5	H14	111.519
C8	C4	H11	111.519	C8	C4	H12	111.519
H9	C3	H10	107.012	H11	C4	H12	107.012
H13	C5	H14	107.012	H15	C6	H16	107.012
H17	C7	H18	107.012	H19	C8	H20	107.012

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)