CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-344.603283
Energy at 298.15K
Nuclear repulsion energy	426.317199

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 MP2/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.288
N2	0.000	0.000	-1.288
C3	0.000	1.373	0.777
C4	1.189	-0.687	0.777
C5	-1.189	-0.687	0.777
C6	0.000	1.373	-0.777
C7	-1.189	-0.687	-0.777
C8	1.189	-0.687	-0.777
H9	0.881	1.879	1.174
H10	-0.881	1.879	1.174
H11	1.187	-1.703	1.174
H12	2.068	-0.176	1.174
H13	-2.068	-0.176	1.174
H14	-1.187	-1.703	1.174
H15	-0.881	1.879	-1.174
H16	0.881	1.879	-1.174
H17	-1.187	-1.703	-1.174
H18	-2.068	-0.176	-1.174
H19	2.068	-0.176	-1.174
H20	1.187	-1.703	-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		2.5765	1.4653	1.4653	1.4653	2.4800	2.4800	2.4800	2.0785	2.0785	2.0785	2.0785	2.0785	2.0785	3.2202	3.2202	3.2202	3.2202	3.2202	3.2202
N2	2.5765		2.4800	2.4800	2.4800	1.4653	1.4653	1.4653	3.2202	3.2202	3.2202	3.2202	3.2202	3.2202	2.0785	2.0785	2.0785	2.0785	2.0785	2.0785
C3	1.4653	2.4800		2.3785	2.3785	1.5537	2.8410	2.8410	1.0908	1.0908	3.3207	2.6145	2.6145	3.3207	2.1996	2.1996	3.8308	3.2378	3.2378	3.8308
C4	1.4653	2.4800	2.3785		2.3785	2.8410	2.8410	1.5537	2.6145	3.3207	1.0908	1.0908	3.3207	2.6145	3.8308	3.2378	3.2378	3.8308	2.1996	2.1996
C5	1.4653	2.4800	2.3785	2.3785		2.8410	1.5537	2.8410	3.3207	2.6145	2.6145	3.3207	1.0908	1.0908	3.2378	3.8308	2.1996	2.1996	3.8308	3.2378
C6	2.4800	1.4653	1.5537	2.8410	2.8410		2.3785	2.3785	2.1996	2.1996	3.8308	3.2378	3.2378	3.8308	1.0908	1.0908	3.3207	2.6145	2.6145	3.3207
C7	2.4800	1.4653	2.8410	2.8410	1.5537	2.3785		2.3785	3.8308	3.2378	3.2378	3.8308	2.1996	2.1996	2.6145	3.3207	1.0908	1.0908	3.3207	2.6145
C8	2.4800	1.4653	2.8410	1.5537	2.8410	2.3785	2.3785		3.2378	3.8308	2.1996	2.1996	3.8308	3.2378	3.3207	2.6145	2.6145	3.3207	1.0908	1.0908
H9	2.0785	3.2202	1.0908	2.6145	3.3207	2.1996	3.8308	3.2378		1.7622	3.5947	2.3736	3.5947	4.1358	2.9357	2.3480	4.7558	4.2936	3.3387	4.2936
H10	2.0785	3.2202	1.0908	3.3207	2.6145	2.1996	3.2378	3.8308	1.7622		4.1358	3.5947	2.3736	3.5947	2.3480	2.9357	4.2936	3.3387	4.2936	4.7558
H11	2.0785	3.2202	3.3207	1.0908	2.6145	3.8308	3.2378	2.1996	3.5947	4.1358		1.7622	3.5947	2.3736	4.7558	4.2936	3.3387	4.2936	2.9357	2.3480
H12	2.0785	3.2202	2.6145	1.0908	3.3207	3.2378	3.8308	2.1996	2.3736	3.5947	1.7622		4.1358	3.5947	4.2936	3.3387	4.2936	4.7558	2.3480	2.9357
H13	2.0785	3.2202	2.6145	3.3207	1.0908	3.2378	2.1996	3.8308	3.5947	2.3736	3.5947	4.1358		1.7622	3.3387	4.2936	2.9357	2.3480	4.7558	4.2936
H14	2.0785	3.2202	3.3207	2.6145	1.0908	3.8308	2.1996	3.2378	4.1358	3.5947	2.3736	3.5947	1.7622		4.2936	4.7558	2.3480	2.9357	4.2936	3.3387
H15	3.2202	2.0785	2.1996	3.8308	3.2378	1.0908	2.6145	3.3207	2.9357	2.3480	4.7558	4.2936	3.3387	4.2936		1.7622	3.5947	2.3736	3.5947	4.1358
H16	3.2202	2.0785	2.1996	3.2378	3.8308	1.0908	3.3207	2.6145	2.3480	2.9357	4.2936	3.3387	4.2936	4.7558	1.7622		4.1358	3.5947	2.3736	3.5947
H17	3.2202	2.0785	3.8308	3.2378	2.1996	3.3207	1.0908	2.6145	4.7558	4.2936	3.3387	4.2936	2.9357	2.3480	3.5947	4.1358		1.7622	3.5947	2.3736
H18	3.2202	2.0785	3.2378	3.8308	2.1996	2.6145	1.0908	3.3207	4.2936	3.3387	4.2936	4.7558	2.3480	2.9357	2.3736	3.5947	1.7622		4.1358	3.5947
H19	3.2202	2.0785	3.2378	2.1996	3.8308	2.6145	3.3207	1.0908	3.3387	4.2936	2.9357	2.3480	4.7558	4.2936	3.5947	2.3736	3.5947	4.1358		1.7622
H20	3.2202	2.0785	3.8308	2.1996	3.2378	3.3207	2.6145	1.0908	4.2936	4.7558	2.3480	2.9357	4.2936	3.3387	4.1358	3.5947	2.3736	3.5947	1.7622

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.425	N1	C3	H9	107.910
N1	C3	H10	107.910	N1	C4	C8	110.425
N1	C4	H11	107.910	N1	C4	H12	107.910
N1	C5	C7	110.425	N1	C5	H13	107.910
N1	C5	H14	107.910	N2	C6	C3	110.425
N2	C6	H15	107.910	N2	C6	H16	107.910
N2	C7	C5	110.425	N2	C7	H17	107.910
N2	C7	H18	107.910	N2	C8	C4	110.425
N2	C8	H19	107.910	N2	C8	H20	107.910
C3	N1	C4	108.501	C3	N1	C5	108.501
C3	C6	H15	111.351	C3	C6	H16	111.351
C4	N1	C5	108.501	C4	C8	H19	111.351
C4	C8	H20	111.351	C5	C6	H15	101.375
C5	C6	H16	150.862	C6	N2	C7	108.501
C6	N2	C8	108.501	C6	C3	H9	111.351
C6	C3	H10	111.351	C7	N2	C8	108.501
C7	C5	H13	111.351	C7	C5	H14	111.351
C8	C4	H11	111.351	C8	C4	H12	111.351
H9	C3	H10	107.746	H11	C4	H12	107.746
H13	C5	H14	107.746	H15	C6	H16	107.746
H17	C7	H18	107.746	H19	C8	H20	107.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-344.603463
Energy at 298.15K	-344.620622
HF Energy	-343.164117
Nuclear repulsion energy	426.821846

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 MP2/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2959	0.00
2	A₁	3076	2920	0.00
3	A₁	1510	1434	0.00
4	A₁	1356	1287	0.00
5	A₁	1270	1206	0.00
6	A₁	1025	973	0.00
7	A₁	993	943	0.00
8	A₁	828	786	0.00
9	A₁	593	563	0.00
10	A₁	95	90	0.00
11	A₂	3137	2979	1.51
12	A₂	3066	2911	82.32
13	A₂	1494	1419	6.53
14	A₂	1380	1310	2.02
15	A₂	1198	1138	0.00
16	A₂	1000	949	21.25
17	A₂	808	767	11.55
18	A₂	772	733	52.84
19	E	3142	2983	65.64
19	E	3142	2983	65.64
20	E	3118	2960	3.68
20	E	3118	2960	3.68
21	E	3074	2918	98.62
21	E	3074	2918	98.62
22	E	3066	2912	1.49
22	E	3066	2912	1.49
23	E	1499	1424	10.33
23	E	1499	1424	10.33
24	E	1486	1411	0.23
24	E	1486	1411	0.23
25	E	1356	1288	11.06
25	E	1356	1288	11.06
26	E	1352	1284	0.87
26	E	1352	1284	0.87
27	E	1332	1265	0.01
27	E	1332	1265	0.01
28	E	1310	1244	0.48
28	E	1310	1244	0.48
29	E	1209	1148	0.28
29	E	1209	1148	0.28
30	E	1107	1051	39.24
30	E	1107	1051	39.24
31	E	1060	1007	0.04
31	E	1060	1007	0.04
32	E	920	874	5.66
32	E	920	874	5.66
33	E	837	795	2.55
33	E	837	795	2.55
34	E	578	549	0.05
34	E	578	549	0.05
35	E	416	395	0.01
35	E	416	395	0.01
36	E	323	306	0.00
36	E	323	306	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40541.7 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 38494.4 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 MP2/cc-pVTZ

A	B	C
0.08987	0.08445	0.08445

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.082	1.369	0.771
C4	1.145	-0.755	0.771
C5	-1.227	-0.614	0.771
C6	-0.082	1.369	-0.771
C7	-1.145	-0.755	-0.771
C8	1.227	-0.614	-0.771
H9	1.050	1.776	1.067
H10	-0.692	1.969	1.254
H11	1.013	-1.797	1.067
H12	2.051	-0.386	1.254
H13	-2.063	0.021	1.067
H14	-1.360	-1.583	1.254
H15	-1.050	1.776	-1.067
H16	0.692	1.969	-1.254
H17	-1.013	-1.797	-1.067
H18	-2.051	-0.386	-1.254
H19	2.063	0.021	-1.067
H20	1.360	-1.583	-1.254

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		2.5794	1.4665	1.4665	1.4665	2.4760	2.4760	2.4760	2.0753	2.0874	2.0753	2.0874	2.0753	2.0874	3.1319	3.2901	3.1319	3.2901	3.1319	3.2901
N2	2.5794		2.4760	2.4760	2.4760	1.4665	1.4665	1.4665	3.1319	3.2901	3.1319	3.2901	3.1319	3.2901	2.0753	2.0874	2.0753	2.0874	2.0753	2.0874
C3	1.4665	2.4760		2.3761	2.3761	1.5516	2.8983	2.7616	1.0910	1.0909	3.3142	2.6818	2.5504	3.3210	2.1964	2.1985	3.8217	3.4250	3.0203	3.8019
C4	1.4665	2.4760	2.3761		2.3761	2.8983	2.7616	1.5516	2.5504	3.3210	1.0910	1.0909	3.3142	2.6818	3.8217	3.4250	3.0203	3.8019	2.1964	2.1985
C5	1.4665	2.4760	2.3761	2.3761		2.7616	1.5516	2.8983	3.3142	2.6818	2.5504	3.3210	1.0910	1.0909	3.0203	3.8019	2.1964	2.1985	3.8217	3.4250
C6	2.4760	1.4665	1.5516	2.8983	2.7616		2.3761	2.3761	2.1964	2.1985	3.8217	3.4250	3.0203	3.8019	1.0910	1.0909	3.3142	2.6818	2.5504	3.3210
C7	2.4760	1.4665	2.8983	2.7616	1.5516	2.3761		2.3761	3.8217	3.4250	3.0203	3.8019	2.1964	2.1985	2.5504	3.3210	1.0910	1.0909	3.3142	2.6818
C8	2.4760	1.4665	2.7616	1.5516	2.8983	2.3761	2.3761		3.0203	3.8019	2.1964	2.1985	3.8217	3.4250	3.3142	2.6818	2.5504	3.3210	1.0910	1.0909
H9	2.0753	3.1319	1.0910	2.5504	3.3142	2.1964	3.8217	3.0203		1.7622	3.5737	2.3897	3.5737	4.1386	2.9934	2.3558	4.6451	4.4356	2.9421	4.0946
H10	2.0874	3.2901	1.0909	3.3210	2.6818	2.1985	3.4250	3.8019	1.7622		4.1386	3.6149	2.3897	3.6149	2.3558	2.8636	4.4356	3.6989	4.0946	4.8079
H11	2.0753	3.1319	3.3142	1.0910	2.5504	3.8217	3.0203	2.1964	3.5737	4.1386		1.7622	3.5737	2.3897	4.6451	4.4356	2.9421	4.0946	2.9934	2.3558
H12	2.0874	3.2901	2.6818	1.0909	3.3210	3.4250	3.8019	2.1985	2.3897	3.6149	1.7622		4.1386	3.6149	4.4356	3.6989	4.0946	4.8079	2.3558	2.8636
H13	2.0753	3.1319	2.5504	3.3142	1.0910	3.0203	2.1964	3.8217	3.5737	2.3897	3.5737	4.1386		1.7622	2.9421	4.0946	2.9934	2.3558	4.6451	4.4356
H14	2.0874	3.2901	3.3210	2.6818	1.0909	3.8019	2.1985	3.4250	4.1386	3.6149	2.3897	3.6149	1.7622		4.0946	4.8079	2.3558	2.8636	4.4356	3.6989
H15	3.1319	2.0753	2.1964	3.8217	3.0203	1.0910	2.5504	3.3142	2.9934	2.3558	4.6451	4.4356	2.9421	4.0946		1.7622	3.5737	2.3897	3.5737	4.1386
H16	3.2901	2.0874	2.1985	3.4250	3.8019	1.0909	3.3210	2.6818	2.3558	2.8636	4.4356	3.6989	4.0946	4.8079	1.7622		4.1386	3.6149	2.3897	3.6149
H17	3.1319	2.0753	3.8217	3.0203	2.1964	3.3142	1.0910	2.5504	4.6451	4.4356	2.9421	4.0946	2.9934	2.3558	3.5737	4.1386		1.7622	3.5737	2.3897
H18	3.2901	2.0874	3.4250	3.8019	2.1985	2.6818	1.0909	3.3210	4.4356	3.6989	4.0946	4.8079	2.3558	2.8636	2.3897	3.6149	1.7622		4.1386	3.6149
H19	3.1319	2.0753	3.0203	2.1964	3.8217	2.5504	3.3142	1.0910	2.9421	4.0946	2.9934	2.3558	4.6451	4.4356	3.5737	2.3897	3.5737	4.1386		1.7622
H20	3.2901	2.0874	3.8019	2.1985	3.4250	3.3210	2.6818	1.0909	4.0946	4.8079	2.3558	2.8636	4.4356	3.6989	4.1386	3.6149	2.3897	3.6149	1.7622

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.217	N1	C3	H9	107.571
N1	C3	H10	108.525	N1	C4	C8	110.217
N1	C4	H11	107.571	N1	C4	H12	108.525
N1	C5	C7	110.217	N1	C5	H13	107.571
N1	C5	H14	108.525	N2	C6	C3	110.217
N2	C6	H15	107.571	N2	C6	H16	108.525
N2	C7	C5	110.217	N2	C7	H17	107.571
N2	C7	H18	108.525	N2	C8	C4	110.217
N2	C8	H19	107.571	N2	C8	H20	108.525
C3	N1	C4	108.221	C3	N1	C5	108.221
C3	C6	H15	111.242	C3	C6	H16	111.415
C4	N1	C5	108.221	C4	C8	H19	111.242
C4	C8	H20	111.415	C5	C6	H15	92.908
C5	C6	H16	159.355	C6	N2	C7	108.221
C6	N2	C8	108.221	C6	C3	H9	111.242
C6	C3	H10	111.415	C7	N2	C8	108.221
C7	C5	H13	111.242	C7	C5	H14	111.415
C8	C4	H11	111.242	C8	C4	H12	111.415
H9	C3	H10	107.734	H11	C4	H12	107.734
H13	C5	H14	107.734	H15	C6	H16	107.734
H17	C7	H18	107.734	H19	C8	H20	107.734

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP2/cc-pVTZ

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: MP2/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)