CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-341.804600
Energy at 298.15K	-341.821852
Nuclear repulsion energy	420.837868

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3172	2952	0.00
2	A₁'	1622	1509	0.00
3	A₁'	1425	1326	0.00
4	A₁'	967	900	0.00
5	A₁'	817	760	0.00
6	A₁'	610	567	0.00
7	A₁"	3189	2967	0.00
8	A₁"	1354	1260	0.00
9	A₁"	1058	985	0.00
10	A₁"	76	71	0.00
11	A₂'	3212	2989	0.00
12	A₂'	1267	1179	0.00
13	A₂'	843	785	0.00
14	A₂"	3153	2934	100.32
15	A₂"	1607	1495	6.20
16	A₂"	1466	1364	0.01
17	A₂"	1027	956	27.88
18	A₂"	735	683	73.46
19	E'	3222	2998	65.10
19	E'	3222	2998	65.10
20	E'	3161	2941	74.24
20	E'	3161	2941	74.24
21	E'	1607	1495	9.71
21	E'	1607	1495	9.71
22	E'	1421	1322	4.93
22	E'	1421	1322	4.93
23	E'	1404	1306	1.95
23	E'	1404	1306	1.95
24	E'	1116	1038	31.77
24	E'	1116	1038	31.77
25	E'	908	845	3.26
25	E'	908	845	3.26
26	E'	869	809	8.31
26	E'	869	809	8.31
27	E'	434	403	0.19
27	E'	434	403	0.19
28	E"	3194	2972	0.00
28	E"	3194	2972	0.00
29	E"	3149	2930	0.00
29	E"	3149	2930	0.00
30	E"	1595	1484	0.00
30	E"	1595	1484	0.00
31	E"	1432	1332	0.00
31	E"	1432	1332	0.00
32	E"	1409	1311	0.00
32	E"	1409	1311	0.00
33	E"	1264	1176	0.00
33	E"	1264	1176	0.00
34	E"	1068	994	0.00
34	E"	1068	994	0.00
35	E"	605	563	0.00
35	E"	605	563	0.00
36	E"	330	307	0.00
36	E"	330	307	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41985.0 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 39067.0 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 CID/3-21G*

A	B	C
0.08642	0.08206	0.08206

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

Geometric Data calculated at CID/3-21G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.289
N2	0.000	0.000	-1.289
C3	0.000	1.404	0.785
C4	1.216	-0.702	0.785
C5	-1.216	-0.702	0.785
C6	0.000	1.404	-0.785
C7	-1.216	-0.702	-0.785
C8	1.216	-0.702	-0.785
H9	0.883	1.902	1.183
H10	-0.883	1.902	1.183
H11	1.205	-1.716	1.183
H12	2.089	-0.186	1.183
H13	-2.089	-0.186	1.183
H14	-1.205	-1.716	1.183
H15	-0.883	1.902	-1.183
H16	0.883	1.902	-1.183
H17	-1.205	-1.716	-1.183
H18	-2.089	-0.186	-1.183
H19	2.089	-0.186	-1.183
H20	1.205	-1.716	-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		2.5788	1.4915	1.4915	1.4915	2.5050	2.5050	2.5050	2.0999	2.0999	2.0999	2.0999	2.0999	2.0999	3.2420	3.2420	3.2420	3.2420	3.2420	3.2420
N2	2.5788		2.5050	2.5050	2.5050	1.4915	1.4915	1.4915	3.2420	3.2420	3.2420	3.2420	3.2420	3.2420	2.0999	2.0999	2.0999	2.0999	2.0999	2.0999
C3	1.4915	2.5050		2.4314	2.4314	1.5707	2.8946	2.8946	1.0895	1.0895	3.3682	2.6550	2.6550	3.3682	2.2143	2.2143	3.8809	3.2810	3.2810	3.8809
C4	1.4915	2.5050	2.4314		2.4314	2.8946	2.8946	1.5707	2.6550	3.3682	1.0895	1.0895	3.3682	2.6550	3.8809	3.2810	3.2810	3.8809	2.2143	2.2143
C5	1.4915	2.5050	2.4314	2.4314		2.8946	1.5707	2.8946	3.3682	2.6550	2.6550	3.3682	1.0895	1.0895	3.2810	3.8809	2.2143	2.2143	3.8809	3.2810
C6	2.5050	1.4915	1.5707	2.8946	2.8946		2.4314	2.4314	2.2143	2.2143	3.8809	3.2810	3.2810	3.8809	1.0895	1.0895	3.3682	2.6550	2.6550	3.3682
C7	2.5050	1.4915	2.8946	2.8946	1.5707	2.4314		2.4314	3.8809	3.2810	3.2810	3.8809	2.2143	2.2143	2.6550	3.3682	1.0895	1.0895	3.3682	2.6550
C8	2.5050	1.4915	2.8946	1.5707	2.8946	2.4314	2.4314		3.2810	3.8809	2.2143	2.2143	3.8809	3.2810	3.3682	2.6550	2.6550	3.3682	1.0895	1.0895
H9	2.0999	3.2420	1.0895	2.6550	3.3682	2.2143	3.8809	3.2810		1.7669	3.6325	2.4110	3.6325	4.1779	2.9529	2.3660	4.8013	4.3350	3.3779	4.3350
H10	2.0999	3.2420	1.0895	3.3682	2.6550	2.2143	3.2810	3.8809	1.7669		4.1779	3.6325	2.4110	3.6325	2.3660	2.9529	4.3350	3.3779	4.3350	4.8013
H11	2.0999	3.2420	3.3682	1.0895	2.6550	3.8809	3.2810	2.2143	3.6325	4.1779		1.7669	3.6325	2.4110	4.8013	4.3350	3.3779	4.3350	2.9529	2.3660
H12	2.0999	3.2420	2.6550	1.0895	3.3682	3.2810	3.8809	2.2143	2.4110	3.6325	1.7669		4.1779	3.6325	4.3350	3.3779	4.3350	4.8013	2.3660	2.9529
H13	2.0999	3.2420	2.6550	3.3682	1.0895	3.2810	2.2143	3.8809	3.6325	2.4110	3.6325	4.1779		1.7669	3.3779	4.3350	2.9529	2.3660	4.8013	4.3350
H14	2.0999	3.2420	3.3682	2.6550	1.0895	3.8809	2.2143	3.2810	4.1779	3.6325	2.4110	3.6325	1.7669		4.3350	4.8013	2.3660	2.9529	4.3350	3.3779
H15	3.2420	2.0999	2.2143	3.8809	3.2810	1.0895	2.6550	3.3682	2.9529	2.3660	4.8013	4.3350	3.3779	4.3350		1.7669	3.6325	2.4110	3.6325	4.1779
H16	3.2420	2.0999	2.2143	3.2810	3.8809	1.0895	3.3682	2.6550	2.3660	2.9529	4.3350	3.3779	4.3350	4.8013	1.7669		4.1779	3.6325	2.4110	3.6325
H17	3.2420	2.0999	3.8809	3.2810	2.2143	3.3682	1.0895	2.6550	4.8013	4.3350	3.3779	4.3350	2.9529	2.3660	3.6325	4.1779		1.7669	3.6325	2.4110
H18	3.2420	2.0999	3.2810	3.8809	2.2143	2.6550	1.0895	3.3682	4.3350	3.3779	4.3350	4.8013	2.3660	2.9529	2.4110	3.6325	1.7669		4.1779	3.6325
H19	3.2420	2.0999	3.2810	2.2143	3.8809	2.6550	3.3682	1.0895	3.3779	4.3350	2.9529	2.3660	4.8013	4.3350	3.6325	2.4110	3.6325	4.1779		1.7669
H20	3.2420	2.0999	3.8809	2.2143	3.2810	3.3682	2.6550	1.0895	4.3350	4.8013	2.3660	2.9529	4.3350	3.3779	4.1779	3.6325	2.4110	3.6325	1.7669

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.752	N1	C3	H9	107.884
N1	C3	H10	107.884	N1	C4	C8	109.752
N1	C4	H11	107.884	N1	C4	H12	107.884
N1	C5	C7	109.752	N1	C5	H13	107.884
N1	C5	H14	107.884	N2	C6	C3	109.752
N2	C6	H15	107.884	N2	C6	H16	107.884
N2	C7	C5	109.752	N2	C7	H17	107.884
N2	C7	H18	107.884	N2	C8	C4	109.752
N2	C8	H19	107.884	N2	C8	H20	107.884
C3	N1	C4	109.189	C3	N1	C5	109.189
C3	C6	H15	111.408	C3	C6	H16	111.408
C4	N1	C5	109.189	C4	C8	H19	111.408
C4	C8	H20	111.408	C5	C6	H15	100.963
C5	C6	H16	150.614	C6	N2	C7	109.189
C6	N2	C8	109.189	C6	C3	H9	111.408
C6	C3	H10	111.408	C7	N2	C8	109.189
C7	C5	H13	111.408	C7	C5	H14	111.408
C8	C4	H11	111.408	C8	C4	H12	111.408
H9	C3	H10	108.373	H11	C4	H12	108.373
H13	C5	H14	108.373	H15	C6	H16	108.373
H17	C7	H18	108.373	H19	C8	H20	108.373

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)