CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-291.035987
Energy at 298.15K	-291.052257
HF Energy	-291.035987
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3446	3378	4.13
2	A	3353	3287	8.02
3	A	3037	2978	54.03
4	A	3025	2965	94.29
5	A	3018	2959	57.39
6	A	3016	2957	62.12
7	A	3002	2943	77.06
8	A	2972	2913	70.91
9	A	2967	2909	15.59
10	A	2965	2907	20.43
11	A	2961	2903	41.07
12	A	2948	2890	21.98
13	A	2947	2889	7.37
14	A	1669	1636	22.20
15	A	1507	1478	1.22
16	A	1492	1463	9.46
17	A	1487	1458	1.98
18	A	1485	1456	0.47
19	A	1478	1449	0.02
20	A	1413	1385	3.42
21	A	1372	1345	3.43
22	A	1369	1342	1.50
23	A	1365	1338	2.55
24	A	1358	1331	3.68
25	A	1352	1326	4.55
26	A	1320	1294	1.40
27	A	1293	1267	1.92
28	A	1276	1251	3.60
29	A	1268	1243	1.01
30	A	1216	1192	5.74
31	A	1188	1164	2.95
32	A	1114	1092	4.63
33	A	1103	1082	6.65
34	A	1078	1057	0.02
35	A	1063	1043	0.11
36	A	1033	1012	8.22
37	A	1022	1002	1.66
38	A	976	957	7.37
39	A	930	912	73.42
40	A	911	893	59.27
41	A	880	863	18.25
42	A	870	853	19.60
43	A	839	823	3.48
44	A	784	768	0.12
45	A	774	759	2.03
46	A	545	535	1.22
47	A	458	449	1.20
48	A	444	435	1.80
49	A	401	393	0.15
50	A	342	335	15.16
51	A	331	325	1.63
52	A	264	259	33.99
53	A	225	220	6.40
54	A	155	152	0.31

Unscaled Zero Point Vibrational Energy (zpe) 40552.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 39757.8 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 B97D3/6-31G*

A	B	C
0.14089	0.07281	0.05290

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.888	0.013	0.288
C2	1.185	-1.257	-0.219
C3	-0.305	-1.271	0.165
C4	-1.036	-0.014	-0.330
C5	-0.322	1.256	0.181
C6	1.168	1.279	-0.206
N7	-2.464	-0.105	0.027
H8	2.941	0.022	-0.033
H9	1.893	0.008	1.393
H10	1.274	-1.303	-1.319
H11	1.685	-2.156	0.174
H12	-0.810	-2.163	-0.233
H13	-0.394	-1.318	1.267
H14	-0.990	-0.009	-1.434
H15	-0.416	1.286	1.282
H16	-0.836	2.152	-0.206
H17	1.654	2.182	0.197
H18	1.254	1.338	-1.305
H19	-2.936	0.746	-0.294
H20	-2.537	-0.078	1.049

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5380	2.5436	2.9886	2.5372	1.5377	4.3613	1.1015	1.1043	2.1663	2.1815	3.5049	2.8170	3.3539	2.8131	3.4980	2.1832	2.1666	4.9136	4.4908
C2	1.5380		1.5382	2.5476	2.9573	2.5363	3.8343	2.1810	2.1677	1.1041	1.1014	2.1908	2.1693	2.7863	3.3593	3.9631	3.4958	2.8136	4.5824	4.1055
C3	2.5436	1.5382		1.5367	2.5271	2.9679	2.4581	3.4996	2.8229	2.1666	2.1778	1.0998	1.1061	2.1499	2.7928	3.4841	3.9699	3.3758	3.3473	2.6817
C4	2.9886	2.5476	1.5367		1.5441	2.5582	1.4748	3.9887	3.3980	2.8238	3.4998	2.1635	2.1591	1.1051	2.1625	2.1790	3.5123	2.8322	2.0465	2.0398
C5	2.5372	2.9573	2.5271	1.5441		1.5392	2.5428	3.4951	2.8160	3.3681	3.9584	3.4785	2.7940	2.1578	1.1058	1.1032	2.1822	2.1675	2.7054	2.7276
C6	1.5377	2.5363	2.9679	2.5582	1.5392		3.8937	2.1806	2.1671	2.8139	3.4944	3.9700	3.3690	2.7972	2.1729	2.1855	1.1016	1.1042	4.1392	4.1403
N7	4.3613	3.8343	2.4581	1.4748	2.5428	3.8937		5.4073	4.5673	4.1492	4.6309	2.6533	2.7003	2.0779	2.7766	2.7932	4.7137	4.2047	1.0248	1.0255
H8	1.1015	2.1810	3.4996	3.9887	3.4951	2.1806	5.4073		1.7695	2.4884	2.5227	4.3459	3.8223	4.1737	3.8205	4.3397	2.5247	2.4892	5.9274	5.5853
H9	1.1043	2.1677	2.8229	3.3980	2.8160	2.1671	4.5673	1.7695		3.0746	2.4917	3.8285	2.6461	4.0375	2.6409	3.8207	2.4929	3.0746	5.1678	4.4440
H10	2.1663	1.1041	2.1666	2.8238	3.3681	2.8139	4.1492	2.4884	3.0746		1.7679	2.5020	3.0769	2.6099	4.0404	4.1985	3.8193	2.6409	4.7926	4.6511
H11	2.1815	1.1014	2.1778	3.4998	3.9584	3.4944	4.6309	2.5227	2.4917	1.7679		2.5281	2.4944	3.7886	4.1821	5.0060	4.3379	3.8181	5.4770	4.7872
H12	3.5049	2.1908	1.0998	2.1635	3.4785	3.9700	2.6533	4.3459	3.8285	2.5020	2.5281		1.7709	2.4736	3.7881	4.3157	5.0135	4.2031	3.6040	2.9964
H13	2.8170	2.1693	1.1061	2.1591	2.7940	3.3690	2.7003	3.8223	2.6461	3.0769	2.4944	1.7709		3.0600	2.6038	3.7950	4.1937	4.0473	3.6269	2.4854
H14	3.3539	2.7863	2.1499	1.1051	2.1578	2.7972	2.0779	4.1737	4.0375	2.6099	3.7886	2.4736	3.0600		3.0641	2.4908	3.8013	2.6201	2.3785	2.9271
H15	2.8131	3.3593	2.7928	2.1625	1.1058	2.1729	2.7766	3.8205	2.6409	4.0404	4.1821	3.7881	2.6038	3.0641		1.7724	2.5030	3.0797	3.0216	2.5329
H16	3.4980	3.9631	3.4841	2.1790	1.1032	2.1855	2.7932	4.3397	3.8207	4.1985	5.0060	4.3157	3.7950	2.4908	1.7724		2.5222	2.4977	2.5291	3.0728
H17	2.1832	3.4958	3.9699	3.5123	2.1822	1.1016	4.7137	2.5247	2.4929	3.8193	4.3379	5.0135	4.1937	3.8013	2.5030	2.5222		1.7684	4.8343	4.8373
H18	2.1666	2.8136	3.3758	2.8322	2.1675	1.1042	4.2047	2.4892	3.0746	2.6409	3.8181	4.2031	4.0473	2.6201	3.0797	2.4977	1.7684		4.3506	4.6817
H19	4.9136	4.5824	3.3473	2.0465	2.7054	4.1392	1.0248	5.9274	5.1678	4.7926	5.4770	3.6040	3.6269	2.3785	3.0216	2.5291	4.8343	4.3506		1.6254
H20	4.4908	4.1055	2.6817	2.0398	2.7276	4.1403	1.0255	5.5853	4.4440	4.6511	4.7872	2.9964	2.4854	2.9271	2.5329	3.0728	4.8373	4.6817	1.6254

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.627	C1	C2	H10	108.985
C1	C2	H11	110.461	C1	C6	C5	111.168
C1	C6	H17	110.604	C1	C6	H18	109.019
C2	C1	C6	111.184	C2	C1	H8	110.406
C2	C1	H9	109.094	C2	C3	C4	112.068
C2	C3	H12	111.267	C2	C3	H13	109.068
C3	C2	H10	108.980	C3	C2	H11	110.187
C3	C4	C5	110.342	C3	C4	N7	109.611
C3	C4	H14	107.673	C4	C3	H12	109.181
C4	C3	H13	108.395	C4	C5	C6	112.268
C4	C5	H15	108.163	C4	C5	H16	109.727
C4	N7	H19	109.075	C4	N7	H20	108.312
C5	C4	N7	114.868	C5	C4	H14	107.770
C5	C6	H17	110.441	C5	C6	H18	109.004
C6	C1	H8	110.401	C6	C1	H9	109.056
C6	C5	H15	109.308	C6	C5	H16	110.586
N7	C4	H14	106.250	H8	C1	H9	106.574
H10	C2	H11	106.447	H12	C3	H13	106.676
H15	C5	H16	106.597	H17	C6	H18	106.468
H19	N7	H20	105.173

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.266
2	C	-0.272
3	C	-0.258
4	C	0.009
5	C	-0.273
6	C	-0.269
7	N	-0.698
8	H	0.135
9	H	0.132
10	H	0.134
11	H	0.137
12	H	0.151
13	H	0.121
14	H	0.129
15	H	0.121
16	H	0.125
17	H	0.135
18	H	0.133
19	H	0.288
20	H	0.284

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.579	1.121	0.518	1.364
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.636	-4.049	-1.746
y	-4.049	-45.733	-0.602
z	-1.746	-0.602	-43.928

Traceless
	x	y	z
x	-2.805	-4.049	-1.746
y	-4.049	0.049	-0.602
z	-1.746	-0.602	2.756

Polar
3z²-r²	5.513
x²-y²	-1.903
xy	-4.049
xz	-1.746
yz	-0.602

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.453	-0.202	-0.124
y	-0.202	10.350	-0.126
z	-0.124	-0.126	9.355

<r²> (average value of r²) Å²

<r²>	234.216
(<r²>)^1/2	15.304

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B97D3/6-31G*

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 C6H13N (cyclohexanamine)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)