CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-290.879850
Energy at 298.15K	-290.896039
HF Energy	-290.879850
Nuclear repulsion energy	328.533950

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3445	3410	3.53
2	A	3365	3330	8.75
3	A	3011	2980	45.61
4	A	2999	2968	81.44
5	A	2994	2963	54.97
6	A	2992	2961	55.49
7	A	2978	2947	71.13
8	A	2949	2918	67.15
9	A	2944	2913	11.16
10	A	2940	2909	26.52
11	A	2936	2905	40.59
12	A	2923	2893	17.24
13	A	2919	2889	4.39
14	A	1660	1643	32.83
15	A	1467	1452	2.76
16	A	1454	1439	16.55
17	A	1448	1433	6.39
18	A	1447	1432	1.75
19	A	1439	1424	1.11
20	A	1386	1371	3.73
21	A	1341	1327	2.39
22	A	1337	1323	0.28
23	A	1334	1320	2.98
24	A	1328	1314	2.40
25	A	1323	1309	0.44
26	A	1292	1279	0.62
27	A	1272	1259	1.36
28	A	1255	1242	3.09
29	A	1249	1236	1.71
30	A	1195	1182	3.98
31	A	1168	1155	1.82
32	A	1104	1092	4.64
33	A	1089	1078	5.81
34	A	1070	1059	0.94
35	A	1049	1038	0.20
36	A	1025	1014	6.49
37	A	1015	1005	1.48
38	A	961	951	3.86
39	A	915	906	47.39
40	A	888	878	67.74
41	A	868	859	28.34
42	A	851	842	49.93
43	A	835	826	2.65
44	A	768	760	1.14
45	A	766	758	1.31
46	A	536	531	1.46
47	A	446	442	1.08
48	A	437	432	2.19
49	A	394	390	0.12
50	A	333	330	14.73
51	A	323	320	1.62
52	A	256	253	31.36
53	A	222	220	8.25
54	A	156	154	0.28

Unscaled Zero Point Vibrational Energy (zpe) 40048.2 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 39631.7 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 PBEPBE/6-311G*

A	B	C
0.14102	0.07280	0.05289

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.888	0.009	0.286
C2	1.182	-1.259	-0.216
C3	-0.307	-1.268	0.161
C4	-1.038	-0.010	-0.328
C5	-0.318	1.257	0.178
C6	1.171	1.276	-0.203
N7	-2.462	-0.104	0.031
H8	2.942	0.016	-0.039
H9	1.904	0.004	1.392
H10	1.277	-1.316	-1.317
H11	1.680	-2.159	0.182
H12	-0.818	-2.158	-0.242
H13	-0.405	-1.325	1.264
H14	-0.996	-0.007	-1.436
H15	-0.419	1.296	1.281
H16	-0.830	2.155	-0.213
H17	1.660	2.178	0.203
H18	1.264	1.345	-1.303
H19	-2.951	0.729	-0.314
H20	-2.544	-0.067	1.054

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		1.5356	2.5428	2.9891	2.5365	1.5352	4.3584	1.1035	1.1066	2.1672	2.1811	3.5063	2.8273	3.3581	2.8224	3.4986	2.1824	2.1673	4.9282	4.4988
C2	1.5356		1.5359	2.5487	2.9552	2.5349	3.8302	2.1804	2.1687	1.1065	1.1033	2.1924	2.1708	2.7918	3.3656	3.9627	3.4953	2.8224	4.5867	4.1129
C3	2.5428	1.5359		1.5346	2.5256	2.9653	2.4527	3.4996	2.8330	2.1672	2.1774	1.1020	1.1088	2.1480	2.8000	3.4835	3.9689	3.3824	3.3472	2.6916
C4	2.9891	2.5487	1.5346		1.5429	2.5594	1.4718	3.9904	3.4081	2.8355	3.5014	2.1602	2.1594	1.1083	2.1626	2.1788	3.5145	2.8434	2.0511	2.0453
C5	2.5365	2.9552	2.5256	1.5429		1.5373	2.5434	3.4954	2.8256	3.3761	3.9575	3.4767	2.8026	2.1589	1.1084	1.1052	2.1824	2.1690	2.7296	2.7347
C6	1.5352	2.5349	2.9653	2.5594	1.5373		3.8933	2.1800	2.1679	2.8232	3.4941	3.9686	3.3767	2.8040	2.1751	2.1860	1.1035	1.1066	4.1596	4.1461
N7	4.3584	3.8302	2.4527	1.4718	2.5434	3.8933		5.4058	4.5747	4.1554	4.6259	2.6453	2.6912	2.0762	2.7734	2.7973	4.7147	4.2143	1.0254	1.0265
H8	1.1035	2.1804	3.4996	3.9904	3.4954	2.1800	5.4058		1.7681	2.4853	2.5244	4.3476	3.8339	4.1782	3.8314	4.3405	2.5259	2.4862	5.9423	5.5951
H9	1.1066	2.1687	2.8330	3.4081	2.8256	2.1679	4.5747	1.7681		3.0781	2.4892	3.8413	2.6676	4.0505	2.6606	3.8316	2.4902	3.0779	5.1968	4.4622
H10	2.1672	1.1065	2.1672	2.8355	3.3761	2.8232	4.1554	2.4853	3.0781		1.7662	2.5005	3.0808	2.6253	4.0552	4.2081	3.8295	2.6604	4.8025	4.6673
H11	2.1811	1.1033	2.1774	3.5014	3.9575	3.4941	4.6259	2.5244	2.4892	1.7662		2.5330	2.4925	3.7953	4.1890	5.0070	4.3377	3.8283	5.4797	4.7936
H12	3.5063	2.1924	1.1020	2.1602	3.4767	3.9686	2.6453	4.3476	3.8413	2.5005	2.5330		1.7701	2.4659	3.7953	4.3132	5.0140	4.2102	3.5902	3.0053
H13	2.8273	2.1708	1.1088	2.1594	2.8026	3.3767	2.6912	3.8339	2.6676	3.0808	2.4925	1.7701		3.0617	2.6206	3.8045	4.2028	4.0625	3.6317	2.4907
H14	3.3581	2.7918	2.1480	1.1083	2.1589	2.8040	2.0762	4.1782	4.0505	2.6253	3.7953	2.4659	3.0617		3.0673	2.4898	3.8099	2.6365	2.3713	2.9324
H15	2.8224	3.3656	2.8000	2.1626	1.1084	2.1751	2.7734	3.8314	2.6606	4.0552	4.1890	3.7953	2.6206	3.0673		1.7717	2.5030	3.0844	3.0449	2.5349
H16	3.4986	3.9627	3.4835	2.1788	1.1052	2.1860	2.7973	4.3405	3.8316	4.2081	5.0070	4.3132	3.8045	2.4898	1.7717		2.5249	2.4965	2.5575	3.0794
H17	2.1824	3.4953	3.9689	3.5145	2.1824	1.1035	4.7147	2.5259	2.4902	3.8295	4.3377	5.0140	4.2028	3.8099	2.5030	2.5249		1.7667	4.8608	4.8421
H18	2.1673	2.8224	3.3824	2.8434	2.1690	1.1066	4.2143	2.4862	3.0779	2.6604	3.8283	4.2102	4.0625	2.6365	3.0844	2.4965	1.7667		4.3729	4.6962
H19	4.9282	4.5867	3.3472	2.0511	2.7296	4.1596	1.0254	5.9423	5.1968	4.8025	5.4797	3.5902	3.6317	2.3713	3.0449	2.5575	4.8608	4.3729		1.6338
H20	4.4988	4.1129	2.6916	2.0453	2.7347	4.1461	1.0265	5.5951	4.4622	4.6673	4.7936	3.0053	2.4907	2.9324	2.5349	3.0794	4.8421	4.6962	1.6338

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.758	C1	C2	H10	109.146
C1	C2	H11	110.412	C1	C6	C5	111.288
C1	C6	H17	110.535	C1	C6	H18	109.175
C2	C1	C6	111.274	C2	C1	H8	110.351
C2	C1	H9	109.255	C2	C3	C4	112.208
C2	C3	H12	111.363	C2	C3	H13	109.270
C3	C2	H10	109.128	C3	C2	H11	110.105
C3	C4	C5	110.299	C3	C4	N7	109.325
C3	C4	H14	107.636	C4	C3	H12	108.927
C4	C3	H13	108.479	C4	C5	C6	112.386
C4	C5	H15	108.193	C4	C5	H16	109.618
C4	N7	H19	109.139	C4	N7	H20	108.593
C5	C4	N7	115.038	C5	C4	H14	107.909
C5	C6	H17	110.387	C5	C6	H18	109.160
C6	C1	H8	110.345	C6	C1	H9	109.217
C6	C5	H15	109.534	C6	C5	H16	110.568
N7	C4	H14	106.308	H8	C1	H9	106.262
H10	C2	H11	106.121	H12	C3	H13	106.388
H15	C5	H16	106.332	H17	C6	H18	106.149
H19	N7	H20	105.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.413
2	C	-0.421
3	C	-0.397
4	C	-0.109
5	C	-0.406
6	C	-0.418
7	N	-0.702
8	H	0.212
9	H	0.205
10	H	0.206
11	H	0.214
12	H	0.224
13	H	0.191
14	H	0.204
15	H	0.189
16	H	0.199
17	H	0.212
18	H	0.206
19	H	0.306
20	H	0.300

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

	x	y	z	Total
	0.497	1.114	0.456	1.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.286	-4.068	-1.577
y	-4.068	-46.967	-0.679
z	-1.577	-0.679	-44.933

Traceless
	x	y	z
x	-2.336	-4.068	-1.577
y	-4.068	-0.358	-0.679
z	-1.577	-0.679	2.693

Polar
3z²-r²	5.387
x²-y²	-1.319
xy	-4.068
xz	-1.577
yz	-0.679

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

	x	y	z
x	12.422	-0.170	-0.123
y	-0.170	11.388	-0.082
z	-0.123	-0.082	10.175

<r²> (average value of r²) Å²

<r²>	234.972
(<r²>)^1/2	15.329

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: PBEPBE/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 C6H13N (cyclohexanamine)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)