CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-289.496906
Energy at 298.15K	-289.513322
HF Energy	-289.496906
Nuclear repulsion energy	328.886551

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3332	0.07
2	A	3416	3235	0.76
3	A	3133	2968	29.72
4	A	3101	2938	36.36
5	A	3093	2930	32.48
6	A	3087	2924	13.80
7	A	3074	2912	32.15
8	A	3046	2885	13.77
9	A	3045	2885	29.91
10	A	3042	2882	14.30
11	A	3036	2875	8.40
12	A	3030	2870	5.75
13	A	3025	2865	16.44
14	A	1711	1620	28.01
15	A	1554	1472	4.74
16	A	1546	1464	20.19
17	A	1537	1456	3.63
18	A	1536	1455	5.30
19	A	1527	1446	2.46
20	A	1432	1357	5.00
21	A	1407	1333	0.50
22	A	1401	1327	0.74
23	A	1396	1322	0.65
24	A	1393	1319	1.93
25	A	1387	1314	1.73
26	A	1366	1294	0.41
27	A	1334	1263	1.06
28	A	1320	1250	2.16
29	A	1302	1233	1.35
30	A	1247	1181	1.13
31	A	1220	1156	1.44
32	A	1148	1087	5.12
33	A	1131	1071	2.10
34	A	1115	1056	2.80
35	A	1099	1041	0.21
36	A	1063	1007	5.52
37	A	1054	998	0.86
38	A	1005	951	2.90
39	A	949	899	0.65
40	A	908	860	16.94
41	A	899	851	3.43
42	A	857	812	1.25
43	A	808	765	4.55
44	A	797	755	6.73
45	A	732	694	242.87
46	A	556	526	1.91
47	A	462	437	1.96
48	A	452	428	2.81
49	A	410	388	0.09
50	A	346	327	21.13
51	A	334	316	3.58
52	A	278	263	41.52
53	A	228	216	3.59
54	A	160	151	0.18

Unscaled Zero Point Vibrational Energy (zpe) 41524.2 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 39331.7 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 M06-2X/3-21G*

A	B	C
0.14132	0.07291	0.05318

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	0.005	0.304
C2	1.180	-1.259	-0.231
C3	-0.309	-1.264	0.169
C4	-1.027	-0.004	-0.343
C5	-0.314	1.257	0.191
C6	1.175	1.273	-0.216
N7	-2.454	-0.091	0.037
H8	2.937	0.009	0.003
H9	1.848	-0.001	1.402
H10	1.257	-1.274	-1.327
H11	1.675	-2.160	0.149
H12	-0.829	-2.143	-0.223
H13	-0.389	-1.283	1.266
H14	-0.977	0.001	-1.440
H15	-0.393	1.253	1.288
H16	-0.825	2.154	-0.181
H17	1.666	2.172	0.172
H18	1.248	1.299	-1.312
H19	-3.005	0.682	-0.347
H20	-2.562	-0.121	1.056

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		1.5430	2.5374	2.9820	2.5315	1.5426	4.3470	1.0960	1.0983	2.1656	2.1805	3.5001	2.7846	3.3508	2.7759	3.4916	2.1816	2.1655	4.9784	4.5102
C2	1.5430		1.5423	2.5414	2.9568	2.5322	3.8265	2.1801	2.1671	1.0983	1.0955	2.1946	2.1695	2.7755	3.3305	3.9594	3.4888	2.7781	4.6152	4.1173
C3	2.5374	1.5423		1.5374	2.5212	2.9639	2.4478	3.4914	2.7873	2.1659	2.1772	1.0941	1.1004	2.1529	2.7554	3.4744	3.9630	3.3445	3.3646	2.6767
C4	2.9820	2.5414	1.5374		1.5449	2.5487	1.4791	3.9797	3.3635	2.7924	3.4912	2.1515	2.1525	1.0981	2.1551	2.1744	3.5006	2.7950	2.0940	2.0800
C5	2.5315	2.9568	2.5212	1.5449		1.5429	2.5345	3.4874	2.7791	3.3436	3.9537	3.4643	2.7600	2.1634	1.0999	1.0974	2.1806	2.1671	2.8046	2.7753
C6	1.5426	2.5322	2.9639	2.5487	1.5429		3.8848	2.1798	2.1664	2.7801	3.4879	3.9602	3.3433	2.7836	2.1721	2.1859	1.0955	1.0985	4.2237	4.1858
N7	4.3470	3.8265	2.4478	1.4791	2.5345	3.8848		5.3925	4.5145	4.1268	4.6194	2.6307	2.6825	2.0905	2.7608	2.7825	4.7025	4.1777	1.0241	1.0256
H8	1.0960	2.1801	3.4914	3.9797	3.4874	2.1798	5.3925		1.7730	2.4979	2.5140	4.3438	3.7863	4.1723	3.7798	4.3350	2.5144	2.4995	5.9910	5.6005
H9	1.0983	2.1671	2.7873	3.3635	2.7791	2.1664	4.5145	1.7730		3.0685	2.5018	3.7940	2.5826	4.0076	2.5703	3.7811	2.5035	3.0683	5.2040	4.4249
H10	2.1656	1.0983	2.1659	2.7924	3.3436	2.7801	4.1268	2.4979	3.0685		1.7710	2.5146	3.0717	2.5751	3.9931	4.1721	3.7803	2.5737	4.7913	4.6465
H11	2.1805	1.0955	2.1772	3.4912	3.9537	3.4879	4.6194	2.5140	2.5018	1.7710		2.5310	2.5055	3.7719	4.1493	4.9970	4.3317	3.7789	5.4978	4.7881
H12	3.5001	2.1946	1.0941	2.1515	3.4643	3.9602	2.6307	4.3438	3.7940	2.5146	2.5310		1.7751	2.4700	3.7427	4.2979	5.0000	4.1650	3.5688	2.9545
H13	2.7846	2.1695	1.1004	2.1525	2.7600	3.3433	2.6825	3.7863	2.5826	3.0717	2.5055	1.7751		3.0529	2.5364	3.7551	4.1666	3.9995	3.6480	2.4724
H14	3.3508	2.7755	2.1529	1.0981	2.1634	2.7836	2.0905	4.1723	4.0076	2.5751	3.7719	2.4700	3.0529		3.0582	2.4997	3.7816	2.5794	2.4027	2.9592
H15	2.7759	3.3305	2.7554	2.1551	1.0999	2.1721	2.7608	3.7798	2.5703	3.9931	4.1493	3.7427	2.5364	3.0582		1.7765	2.5153	3.0741	3.1345	2.5780
H16	3.4916	3.9594	3.4744	2.1744	1.0974	2.1859	2.7825	4.3350	3.7811	4.1721	4.9970	4.2979	3.7551	2.4997	1.7765		2.5159	2.5114	2.6361	3.1180
H17	2.1816	3.4888	3.9630	3.5006	2.1806	1.0955	4.7025	2.5144	2.5035	3.7803	4.3317	5.0000	4.1666	3.7816	2.5153	2.5159		1.7714	4.9305	4.8899
H18	2.1655	2.7781	3.3445	2.7950	2.1671	1.0985	4.1777	2.4995	3.0683	2.5737	3.7789	4.1650	3.9995	2.5794	3.0741	2.5114	1.7714		4.4045	4.7046
H19	4.9784	4.6152	3.3646	2.0940	2.8046	4.2237	1.0241	5.9910	5.2040	4.7913	5.4978	3.5688	3.6480	2.4027	3.1345	2.6361	4.9305	4.4045		1.6764
H20	4.5102	4.1173	2.6767	2.0800	2.7753	4.1858	1.0256	5.6005	4.4249	4.6465	4.7881	2.9545	2.4724	2.9592	2.5780	3.1180	4.8899	4.7046	1.6764

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.653	C1	C2	H10	108.986
C1	C2	H11	110.311	C1	C6	C5	110.259
C1	C6	H17	110.424	C1	C6	H18	108.993
C2	C1	C6	110.297	C2	C1	H8	110.252
C2	C1	H9	109.102	C2	C3	C4	111.225
C2	C3	H12	111.567	C2	C3	H13	109.217
C3	C2	H10	109.061	C3	C2	H11	110.106
C3	C4	C5	109.764	C3	C4	N7	108.467
C3	C4	H14	108.396	C4	C3	H12	108.515
C4	C3	H13	108.236	C4	C5	C6	111.260
C4	C5	H15	107.963	C4	C5	H16	109.591
C4	N7	H19	112.270	C4	N7	H20	110.991
C5	C4	N7	113.870	C5	C4	H14	108.699
C5	C6	H17	110.327	C5	C6	H18	109.098
C6	C1	H8	110.258	C6	C1	H9	109.074
C6	C5	H15	109.403	C6	C5	H16	110.630
N7	C4	H14	107.496	H8	C1	H9	107.803
H10	C2	H11	107.656	H12	C3	H13	107.969
H15	C5	H16	107.895	H17	C6	H18	107.680
H19	N7	H20	109.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.386
2	C	-0.395
3	C	-0.355
4	C	-0.079
5	C	-0.379
6	C	-0.395
7	N	-0.675
8	H	0.198
9	H	0.190
10	H	0.192
11	H	0.199
12	H	0.216
13	H	0.178
14	H	0.202
15	H	0.179
16	H	0.187
17	H	0.199
18	H	0.191
19	H	0.269
20	H	0.265

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

	x	y	z	Total
	0.413	1.162	0.508	1.334
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.142	-4.160	-1.725
y	-4.160	-46.281	-0.701
z	-1.725	-0.701	-44.345

Traceless
	x	y	z
x	-1.829	-4.160	-1.725
y	-4.160	-0.537	-0.701
z	-1.725	-0.701	2.366

Polar
3z²-r²	4.732
x²-y²	-0.861
xy	-4.160
xz	-1.725
yz	-0.701

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

	x	y	z
x	10.358	-0.247	-0.122
y	-0.247	9.241	-0.191
z	-0.122	-0.191	8.587

<r²> (average value of r²) Å²

<r²>	233.640
(<r²>)^1/2	15.285

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: M06-2X/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 C6H13N (cyclohexanamine)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)