CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-344.212573
Energy at 298.15K
Nuclear repulsion energy	424.585627

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3112	2921	0.00
2	A₁'	1572	1476	0.00
3	A₁'	1415	1328	0.00
4	A₁'	1022	959	0.00
5	A₁'	842	790	0.00
6	A₁'	623	585	0.00
7	A₁"	3136	2944	0.00
8	A₁"	1301	1221	0.00
9	A₁"	1046	982	0.00
10	A₁"	27i	25i	0.00
11	A₂'	3155	2962	0.00
12	A₂'	1225	1149	0.00
13	A₂'	832	780	0.00
14	A₂"	3100	2909	93.68
15	A₂"	1558	1463	4.40
16	A₂"	1425	1337	4.53
17	A₂"	1021	958	21.88
18	A₂"	797	748	66.31
19	E'	3162	2968	75.88
19	E'	3162	2968	75.88
20	E'	3105	2914	85.79
20	E'	3105	2914	85.79
21	E'	1558	1462	9.49
21	E'	1558	1462	9.49
22	E'	1396	1310	9.67
22	E'	1396	1310	9.67
23	E'	1374	1290	1.86
23	E'	1374	1290	1.86
24	E'	1141	1071	35.85
24	E'	1141	1071	35.85
25	E'	942	884	5.69
25	E'	942	884	5.69
26	E'	858	805	4.14
26	E'	858	805	4.14
27	E'	440	413	0.05
27	E'	440	413	0.05
28	E"	3139	2947	0.00
28	E"	3139	2947	0.00
29	E"	3096	2906	0.00
29	E"	3096	2906	0.00
30	E"	1544	1449	0.00
30	E"	1544	1449	0.00
31	E"	1390	1304	0.00
31	E"	1390	1304	0.00
32	E"	1361	1277	0.00
32	E"	1361	1277	0.00
33	E"	1246	1170	0.00
33	E"	1246	1170	0.00
34	E"	1081	1015	0.00
34	E"	1081	1015	0.00
35	E"	599	562	0.00
35	E"	599	562	0.00
36	E"	334	314	0.00
36	E"	334	314	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41341.4 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 38803.0 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 MP3/6-31G*

A	B	C
0.08890	0.08344	0.08344

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

Geometric Data calculated at MP3/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.291
N2	0.000	0.000	-1.291
C3	0.000	1.380	0.779
C4	1.195	-0.690	0.779
C5	-1.195	-0.690	0.779
C6	0.000	1.380	-0.779
C7	-1.195	-0.690	-0.779
C8	1.195	-0.690	-0.779
H9	0.883	1.889	1.182
H10	-0.883	1.889	1.182
H11	1.194	-1.709	1.182
H12	2.077	-0.180	1.182
H13	-2.077	-0.180	1.182
H14	-1.194	-1.709	1.182
H15	-0.883	1.889	-1.182
H16	0.883	1.889	-1.182
H17	-1.194	-1.709	-1.182
H18	-2.077	-0.180	-1.182
H19	2.077	-0.180	-1.182
H20	1.194	-1.709	-1.182

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		2.5814	1.4717	1.4717	1.4717	2.4872	2.4872	2.4872	2.0875	2.0875	2.0875	2.0875	2.0875	2.0875	3.2345	3.2345	3.2345	3.2345	3.2345	3.2345
N2	2.5814		2.4872	2.4872	2.4872	1.4717	1.4717	1.4717	3.2345	3.2345	3.2345	3.2345	3.2345	3.2345	2.0875	2.0875	2.0875	2.0875	2.0875	2.0875
C3	1.4717	2.4872		2.3899	2.3899	1.5574	2.8526	2.8526	1.0958	1.0958	3.3358	2.6286	2.6286	3.3358	2.2099	2.2099	3.8485	3.2546	3.2546	3.8485
C4	1.4717	2.4872	2.3899		2.3899	2.8526	2.8526	1.5574	2.6286	3.3358	1.0958	1.0958	3.3358	2.6286	3.8485	3.2546	3.2546	3.8485	2.2099	2.2099
C5	1.4717	2.4872	2.3899	2.3899		2.8526	1.5574	2.8526	3.3358	2.6286	2.6286	3.3358	1.0958	1.0958	3.2546	3.8485	2.2099	2.2099	3.8485	3.2546
C6	2.4872	1.4717	1.5574	2.8526	2.8526		2.3899	2.3899	2.2099	2.2099	3.8485	3.2546	3.2546	3.8485	1.0958	1.0958	3.3358	2.6286	2.6286	3.3358
C7	2.4872	1.4717	2.8526	2.8526	1.5574	2.3899		2.3899	3.8485	3.2546	3.2546	3.8485	2.2099	2.2099	2.6286	3.3358	1.0958	1.0958	3.3358	2.6286
C8	2.4872	1.4717	2.8526	1.5574	2.8526	2.3899	2.3899		3.2546	3.8485	2.2099	2.2099	3.8485	3.2546	3.3358	2.6286	2.6286	3.3358	1.0958	1.0958
H9	2.0875	3.2345	1.0958	2.6286	3.3358	2.2099	3.8485	3.2546		1.7651	3.6107	2.3886	3.6107	4.1537	2.9509	2.3648	4.7797	4.3162	3.3612	4.3162
H10	2.0875	3.2345	1.0958	3.3358	2.6286	2.2099	3.2546	3.8485	1.7651		4.1537	3.6107	2.3886	3.6107	2.3648	2.9509	4.3162	3.3612	4.3162	4.7797
H11	2.0875	3.2345	3.3358	1.0958	2.6286	3.8485	3.2546	2.2099	3.6107	4.1537		1.7651	3.6107	2.3886	4.7797	4.3162	3.3612	4.3162	2.9509	2.3648
H12	2.0875	3.2345	2.6286	1.0958	3.3358	3.2546	3.8485	2.2099	2.3886	3.6107	1.7651		4.1537	3.6107	4.3162	3.3612	4.3162	4.7797	2.3648	2.9509
H13	2.0875	3.2345	2.6286	3.3358	1.0958	3.2546	2.2099	3.8485	3.6107	2.3886	3.6107	4.1537		1.7651	3.3612	4.3162	2.9509	2.3648	4.7797	4.3162
H14	2.0875	3.2345	3.3358	2.6286	1.0958	3.8485	2.2099	3.2546	4.1537	3.6107	2.3886	3.6107	1.7651		4.3162	4.7797	2.3648	2.9509	4.3162	3.3612
H15	3.2345	2.0875	2.2099	3.8485	3.2546	1.0958	2.6286	3.3358	2.9509	2.3648	4.7797	4.3162	3.3612	4.3162		1.7651	3.6107	2.3886	3.6107	4.1537
H16	3.2345	2.0875	2.2099	3.2546	3.8485	1.0958	3.3358	2.6286	2.3648	2.9509	4.3162	3.3612	4.3162	4.7797	1.7651		4.1537	3.6107	2.3886	3.6107
H17	3.2345	2.0875	3.8485	3.2546	2.2099	3.3358	1.0958	2.6286	4.7797	4.3162	3.3612	4.3162	2.9509	2.3648	3.6107	4.1537		1.7651	3.6107	2.3886
H18	3.2345	2.0875	3.2546	3.8485	2.2099	2.6286	1.0958	3.3358	4.3162	3.3612	4.3162	4.7797	2.3648	2.9509	2.3886	3.6107	1.7651		4.1537	3.6107
H19	3.2345	2.0875	3.2546	2.2099	3.8485	2.6286	3.3358	1.0958	3.3612	4.3162	2.9509	2.3648	4.7797	4.3162	3.6107	2.3886	3.6107	4.1537		1.7651
H20	3.2345	2.0875	3.8485	2.2099	3.2546	3.3358	2.6286	1.0958	4.3162	4.7797	2.3648	2.9509	4.3162	3.3612	4.1537	3.6107	2.3886	3.6107	1.7651

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.357	N1	C3	H9	107.889
N1	C3	H10	107.889	N1	C4	C8	110.357
N1	C4	H11	107.889	N1	C4	H12	107.889
N1	C5	C7	110.357	N1	C5	H13	107.889
N1	C5	H14	107.889	N2	C6	C3	110.357
N2	C6	H15	107.889	N2	C6	H16	107.889
N2	C7	C5	110.357	N2	C7	H17	107.889
N2	C7	H18	107.889	N2	C8	C4	110.357
N2	C8	H19	107.889	N2	C8	H20	107.889
C3	N1	C4	108.571	C3	N1	C5	108.571
C3	C6	H15	111.618	C3	C6	H16	111.618
C4	N1	C5	108.571	C4	C8	H19	111.618
C4	C8	H20	111.618	C5	C6	H15	101.576
C5	C6	H16	151.096	C6	N2	C7	108.571
C6	N2	C8	108.571	C6	C3	H9	111.618
C6	C3	H10	111.618	C7	N2	C8	108.571
C7	C5	H13	111.618	C7	C5	H14	111.618
C8	C4	H11	111.618	C8	C4	H12	111.618
H9	C3	H10	107.297	H11	C4	H12	107.297
H13	C5	H14	107.297	H15	C6	H16	107.297
H17	C7	H18	107.297	H19	C8	H20	107.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)