CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-291.085066
Energy at 298.15K	-291.101434
HF Energy	-291.085066
Nuclear repulsion energy	329.524879

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3496	0.48
2	A	3570	3379	0.26
3	A	3129	2962	46.28
4	A	3115	2949	79.63
5	A	3107	2941	38.21
6	A	3106	2940	55.08
7	A	3096	2931	64.41
8	A	3053	2890	80.05
9	A	3050	2887	14.53
10	A	3048	2885	25.63
11	A	3047	2884	12.67
12	A	3034	2872	18.55
13	A	3030	2869	11.35
14	A	1715	1623	38.72
15	A	1552	1469	3.00
16	A	1545	1462	17.19
17	A	1537	1455	5.61
18	A	1535	1453	2.34
19	A	1530	1448	2.05
20	A	1446	1369	5.55
21	A	1413	1337	0.65
22	A	1412	1337	1.45
23	A	1404	1329	0.95
24	A	1398	1323	1.08
25	A	1395	1320	1.82
26	A	1375	1302	0.25
27	A	1332	1261	1.38
28	A	1319	1249	2.18
29	A	1309	1239	2.18
30	A	1256	1189	2.01
31	A	1227	1162	1.83
32	A	1168	1106	17.16
33	A	1142	1081	0.75
34	A	1130	1070	3.83
35	A	1105	1046	0.70
36	A	1077	1020	1.92
37	A	1068	1011	4.68
38	A	1018	964	1.95
39	A	956	905	0.44
40	A	926	877	14.20
41	A	905	857	1.75
42	A	875	828	1.75
43	A	817	773	1.67
44	A	805	762	1.83
45	A	631	597	283.06
46	A	563	533	5.22
47	A	466	441	2.29
48	A	459	434	7.11
49	A	414	392	0.10
50	A	347	328	16.77
51	A	332	314	2.20
52	A	247	234	23.42
53	A	219	208	25.71
54	A	158	150	0.26

Unscaled Zero Point Vibrational Energy (zpe) 41802.3 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 39570.1 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 mPW1PW91/6-31G

A	B	C
0.14192	0.07313	0.05318

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	0.002	0.288
C2	1.174	-1.259	-0.220
C3	-0.312	-1.263	0.160
C4	-1.033	-0.001	-0.328
C5	-0.308	1.259	0.185
C6	1.176	1.270	-0.203
N7	-2.443	-0.074	0.040
H8	2.933	0.003	-0.035
H9	1.893	-0.005	1.387
H10	1.266	-1.307	-1.315
H11	1.665	-2.157	0.174
H12	-0.822	-2.141	-0.248
H13	-0.406	-1.318	1.255
H14	-0.990	0.006	-1.427
H15	-0.402	1.286	1.282
H16	-0.814	2.154	-0.199
H17	1.667	2.163	0.199
H18	1.263	1.331	-1.298
H19	-3.031	0.639	-0.371
H20	-2.611	-0.181	1.032

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		1.5339	2.5375	2.9821	2.5298	1.5334	4.3358	1.0963	1.0992	2.1596	2.1728	3.4936	2.8152	3.3473	2.8051	3.4859	2.1739	2.1599	5.0001	4.5606
C2	1.5339		1.5336	2.5428	2.9498	2.5289	3.8156	2.1723	2.1615	1.0992	1.0962	2.1827	2.1630	2.7823	3.3497	3.9499	3.4828	2.8062	4.6158	4.1302
C3	2.5375	1.5336		1.5328	2.5213	2.9591	2.4438	3.4876	2.8189	2.1596	2.1690	1.0945	1.1013	2.1419	2.7864	3.4719	3.9563	3.3655	3.3602	2.6868
C4	2.9821	2.5428	1.5328		1.5414	2.5514	1.4592	3.9764	3.3913	2.8221	3.4893	2.1511	2.1525	1.0997	2.1555	2.1703	3.5006	2.8258	2.0981	2.0908
C5	2.5298	2.9498	2.5213	1.5414		1.5342	2.5207	3.4827	2.8081	3.3634	3.9443	3.4649	2.7912	2.1522	1.1005	1.0977	2.1729	2.1617	2.8469	2.8443
C6	1.5334	2.5289	2.9591	2.5514	1.5342		3.8680	2.1725	2.1604	2.8079	3.4817	3.9528	3.3651	2.7901	2.1668	2.1772	1.0962	1.0995	4.2569	4.2390
N7	4.3358	3.8156	2.4438	1.4592	2.5207	3.8680		5.3769	4.5410	4.1370	4.6077	2.6423	2.6786	2.0662	2.7490	2.7704	4.6824	4.1829	1.0107	1.0118
H8	1.0963	2.1723	3.4876	3.9764	3.4827	2.1725	5.3769		1.7613	2.4763	2.5131	4.3289	3.8150	4.1624	3.8081	4.3232	2.5144	2.4789	6.0065	5.6482
H9	1.0992	2.1615	2.8189	3.3913	2.8081	2.1604	4.5410	1.7613		3.0638	2.4807	3.8216	2.6504	4.0284	2.6356	3.8081	2.4821	3.0637	5.2674	4.5211
H10	2.1596	1.0992	2.1596	2.8221	3.3634	2.8079	4.1370	2.4763	3.0638		1.7595	2.4887	3.0661	2.6131	4.0311	4.1894	3.8074	2.6380	4.8103	4.6697
H11	2.1728	1.0962	2.1690	3.4893	3.9443	3.4817	4.6077	2.5131	2.4807	1.7595		2.5225	2.4823	3.7800	4.1659	4.9864	4.3199	3.8063	5.4915	4.7877
H12	3.4936	2.1827	1.0945	2.1511	3.4649	3.9528	2.6423	4.3289	3.8216	2.4887	2.5225		1.7637	2.4551	3.7761	4.2948	4.9919	4.1832	3.5519	2.9458
H13	2.8152	2.1630	1.1013	2.1525	2.7912	3.3651	2.6786	3.8150	2.6504	3.0661	2.4823	1.7637		3.0478	2.6041	3.7859	4.1866	4.0393	3.6553	2.4908
H14	3.3473	2.7823	2.1419	1.0997	2.1522	2.7901	2.0662	4.1624	4.0284	2.6131	3.7800	2.4551	3.0478		3.0527	2.4802	3.7892	2.6166	2.3830	2.9509
H15	2.8051	3.3497	2.7864	2.1555	1.1005	2.1668	2.7490	3.8081	2.6356	4.0311	4.1659	3.7761	2.6041	3.0527		1.7646	2.4945	3.0702	3.1716	2.6632
H16	3.4859	3.9499	3.4719	2.1703	1.0977	2.1772	2.7704	4.3232	3.8081	4.1894	4.9864	4.2948	3.7859	2.4802	1.7646		2.5129	2.4895	2.6908	3.1931
H17	2.1739	3.4828	3.9563	3.5006	2.1729	1.0962	4.6824	2.5144	2.4821	3.8074	4.3199	4.9919	4.1866	3.7892	2.4945	2.5129		1.7599	4.9719	4.9487
H18	2.1599	2.8062	3.3655	2.8258	2.1617	1.0995	4.1829	2.4789	3.0637	2.6380	3.8063	4.1832	4.0393	2.6166	3.0702	2.4895	1.7599		4.4466	4.7663
H19	5.0001	4.6158	3.3602	2.0981	2.8469	4.2569	1.0107	6.0065	5.2674	4.8103	5.4915	3.5519	3.6553	2.3830	3.1716	2.6908	4.9719	4.4466		1.6781
H20	4.5606	4.1302	2.6868	2.0908	2.8443	4.2390	1.0118	5.6482	4.5211	4.6697	4.7877	2.9458	2.4908	2.9509	2.6632	3.1931	4.9487	4.7663	1.6781

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.631	C1	C2	H10	109.093
C1	C2	H11	110.299	C1	C6	C5	111.112
C1	C6	H17	110.420	C1	C6	H18	109.131
C2	C1	C6	111.070	C2	C1	H8	110.252
C2	C1	H9	109.235	C2	C3	C4	112.044
C2	C3	H12	111.215	C2	C3	H13	109.257
C3	C2	H10	109.112	C3	C2	H11	110.023
C3	C4	C5	110.203	C3	C4	N7	109.503
C3	C4	H14	107.773	C4	C3	H12	108.778
C4	C3	H13	108.496	C4	C5	C6	112.110
C4	C5	H15	108.197	C4	C5	H16	109.494
C4	N7	H19	115.102	C4	N7	H20	114.369
C5	C4	N7	114.264	C5	C4	H14	107.986
C5	C6	H17	110.283	C5	C6	H18	109.218
C6	C1	H8	110.301	C6	C1	H9	109.183
C6	C5	H15	109.549	C6	C5	H16	110.537
N7	C4	H14	106.855	H8	C1	H9	106.688
H10	C2	H11	106.538	H12	C3	H13	106.882
H15	C5	H16	106.784	H17	C6	H18	106.557
H19	N7	H20	112.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	C	-0.315
3	C	-0.288
4	C	-0.027
5	C	-0.298
6	C	-0.313
7	N	-0.736
8	H	0.157
9	H	0.153
10	H	0.155
11	H	0.158
12	H	0.175
13	H	0.141
14	H	0.160
15	H	0.142
16	H	0.147
17	H	0.157
18	H	0.153
19	H	0.297
20	H	0.293

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

	x	y	z	Total
	0.298	1.046	0.501	1.198
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.946	-3.893	-1.736
y	-3.893	-45.955	-0.919
z	-1.736	-0.919	-43.857

Traceless
	x	y	z
x	-1.041	-3.893	-1.736
y	-3.893	-1.054	-0.919
z	-1.736	-0.919	2.094

Polar
3z²-r²	4.188
x²-y²	0.009
xy	-3.893
xz	-1.736
yz	-0.919

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

	x	y	z
x	10.849	-0.173	-0.111
y	-0.173	9.759	-0.186
z	-0.111	-0.186	9.070

<r²> (average value of r²) Å²

<r²>	233.238
(<r²>)^1/2	15.272

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: mPW1PW91/6-31G

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: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)