CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVQZ

	hartrees
Energy at 0K	-290.949206
Energy at 298.15K	-290.965342
HF Energy	-290.949206
Nuclear repulsion energy	329.244610

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3458	3458	0.18
2	A	3378	3378	3.19
3	A	3003	3003	38.36
4	A	2995	2995	60.09
5	A	2990	2990	45.02
6	A	2989	2989	48.73
7	A	2976	2976	57.32
8	A	2945	2945	58.08
9	A	2940	2940	10.11
10	A	2935	2935	28.55
11	A	2931	2931	37.27
12	A	2920	2920	15.13
13	A	2911	2911	1.45
14	A	1599	1599	26.45
15	A	1449	1449	2.27
16	A	1436	1436	12.93
17	A	1431	1431	5.39
18	A	1430	1430	1.55
19	A	1423	1423	1.18
20	A	1366	1366	4.16
21	A	1329	1329	2.12
22	A	1325	1325	2.76
23	A	1324	1324	0.14
24	A	1315	1315	1.38
25	A	1313	1313	0.83
26	A	1284	1284	0.39
27	A	1258	1258	0.90
28	A	1244	1244	2.26
29	A	1237	1237	1.59
30	A	1185	1185	3.22
31	A	1157	1157	1.13
32	A	1096	1096	8.24
33	A	1081	1081	3.10
34	A	1064	1064	1.33
35	A	1038	1038	0.17
36	A	1017	1017	5.09
37	A	1012	1012	0.26
38	A	958	958	2.05
39	A	907	907	16.85
40	A	877	877	29.95
41	A	860	860	16.26
42	A	833	833	0.81
43	A	831	831	102.76
44	A	766	766	2.33
45	A	763	763	2.35
46	A	534	534	1.33
47	A	444	444	0.87
48	A	437	437	2.03
49	A	394	394	0.16
50	A	331	331	10.30
51	A	321	321	1.05
52	A	239	239	15.12
53	A	210	210	18.27
54	A	155	155	0.30

Unscaled Zero Point Vibrational Energy (zpe) 39820.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39820.7 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/cc-pVQZ

A	B	C
0.14172	0.07308	0.05311

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

Geometric Data calculated at PBEPBE/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	0.011	0.285
C2	1.181	-1.255	-0.215
C3	-0.306	-1.266	0.160
C4	-1.034	-0.010	-0.329
C5	-0.318	1.253	0.180
C6	1.167	1.274	-0.203
N7	-2.457	-0.100	0.027
H8	2.936	0.018	-0.041
H9	1.900	0.007	1.389
H10	1.276	-1.311	-1.313
H11	1.677	-2.153	0.184
H12	-0.809	-2.155	-0.244
H13	-0.405	-1.320	1.260
H14	-0.988	-0.004	-1.433
H15	-0.416	1.285	1.281
H16	-0.830	2.149	-0.207
H17	1.653	2.175	0.202
H18	1.257	1.340	-1.301
H19	-2.949	0.737	-0.292
H20	-2.551	-0.108	1.046

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		1.5326	2.5385	2.9828	2.5313	1.5323	4.3509	1.1004	1.1036	2.1617	2.1760	3.4975	2.8219	3.3481	2.8122	3.4905	2.1774	2.1623	4.9222	4.5017
C2	1.5326		1.5333	2.5435	2.9489	2.5291	3.8246	2.1751	2.1635	1.1035	1.1003	2.1848	2.1667	2.7850	3.3529	3.9538	3.4870	2.8140	4.5862	4.1025
C3	2.5385	1.5333		1.5316	2.5191	2.9582	2.4503	3.4923	2.8273	2.1622	2.1717	1.0994	1.1058	2.1441	2.7886	3.4742	3.9591	3.3713	3.3471	2.6766
C4	2.9828	2.5435	1.5316		1.5388	2.5515	1.4696	3.9804	3.4000	2.8283	3.4929	2.1584	2.1531	1.1055	2.1567	2.1723	3.5036	2.8313	2.0561	2.0495
C5	2.5313	2.9489	2.5191	1.5388		1.5342	2.5357	3.4876	2.8170	3.3689	3.9470	3.4698	2.7917	2.1528	1.1051	1.1020	2.1761	2.1640	2.7224	2.7544
C6	1.5323	2.5291	2.9582	2.5515	1.5342		3.8828	2.1751	2.1626	2.8156	3.4858	3.9583	3.3672	2.7918	2.1697	2.1805	1.1004	1.1036	4.1523	4.1584
N7	4.3509	3.8246	2.4503	1.4696	2.5357	3.8828		5.3946	4.5661	4.1474	4.6177	2.6479	2.6869	2.0736	2.7671	2.7859	4.7009	4.1990	1.0222	1.0233
H8	1.1004	2.1751	3.4923	3.9804	3.4876	2.1751	5.3946		1.7653	2.4779	2.5197	4.3351	3.8264	4.1641	3.8193	4.3301	2.5207	2.4805	5.9341	5.5944
H9	1.1036	2.1635	2.8273	3.4000	2.8170	2.1626	4.5661	1.7653		3.0700	2.4824	3.8317	2.6622	4.0384	2.6480	3.8197	2.4840	3.0701	5.1840	4.4653
H10	2.1617	1.1035	2.1622	2.8283	3.3689	2.8156	4.1474	2.4779	3.0700		1.7635	2.4910	3.0735	2.6178	4.0416	4.1993	3.8194	2.6513	4.8057	4.6539
H11	2.1760	1.1003	2.1717	3.4929	3.9470	3.4858	4.6177	2.5197	2.4824	1.7635		2.5227	2.4864	3.7862	4.1715	4.9940	4.3272	3.8183	5.4749	4.7739
H12	3.4975	2.1848	1.0994	2.1584	3.4698	3.9583	2.6479	4.3351	3.8317	2.4910	2.5227		1.7679	2.4644	3.7841	4.3045	5.0011	4.1955	3.5980	2.9811
H13	2.8219	2.1667	1.1058	2.1531	2.7917	3.3672	2.6869	3.8264	2.6622	3.0735	2.4864	1.7679		3.0540	2.6053	3.7902	4.1910	4.0488	3.6212	2.4735
H14	3.3481	2.7850	2.1441	1.1055	2.1528	2.7918	2.0736	4.1641	4.0384	2.6178	3.7862	2.4644	3.0540		3.0590	2.4830	3.7945	2.6202	2.3869	2.9326
H15	2.8122	3.3529	2.7886	2.1567	1.1051	2.1697	2.7671	3.8193	2.6480	4.0416	4.1715	3.7841	2.6053	3.0590		1.7692	2.4971	3.0768	3.0316	2.5600
H16	3.4905	3.9538	3.4742	2.1723	1.1020	2.1805	2.7859	4.3301	3.8197	4.1993	4.9940	4.3045	3.7902	2.4830	1.7692		2.5167	2.4915	2.5480	3.1026
H17	2.1774	3.4870	3.9591	3.5036	2.1761	1.1004	4.7009	2.5207	2.4840	3.8194	4.3272	5.0011	4.1910	3.7945	2.4971	2.5167		1.7640	4.8468	4.8575
H18	2.1623	2.8140	3.3713	2.8313	2.1640	1.1036	4.1990	2.4805	3.0701	2.6513	3.8183	4.1955	4.0488	2.6202	3.0768	2.4915	1.7640		4.3674	4.7014
H19	4.9222	4.5862	3.3471	2.0561	2.7224	4.1523	1.0222	5.9341	5.1840	4.8057	5.4749	3.5980	3.6212	2.3869	3.0316	2.5480	4.8468	4.3674		1.6321
H20	4.5017	4.1025	2.6766	2.0495	2.7544	4.1584	1.0233	5.5944	4.4653	4.6539	4.7739	2.9811	2.4735	2.9326	2.5600	3.1026	4.8575	4.7014	1.6321

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.786	C1	C2	H10	109.096
C1	C2	H11	110.405	C1	C6	C5	111.269
C1	C6	H17	110.522	C1	C6	H18	109.149
C2	C1	C6	111.214	C2	C1	H8	110.321
C2	C1	H9	109.227	C2	C3	C4	112.166
C2	C3	H12	111.097	C2	C3	H13	109.297
C3	C2	H10	109.077	C3	C2	H11	110.013
C3	C4	C5	110.254	C3	C4	N7	109.442
C3	C4	H14	107.692	C4	C3	H12	109.140
C4	C3	H13	108.366	C4	C5	C6	112.257
C4	C5	H15	108.199	C4	C5	H16	109.579
C4	N7	H19	109.904	C4	N7	H20	109.287
C5	C4	N7	114.864	C5	C4	H14	107.874
C5	C6	H17	110.286	C5	C6	H18	109.155
C6	C1	H8	110.340	C6	C1	H9	109.173
C6	C5	H15	109.509	C6	C5	H16	110.543
N7	C4	H14	106.405	H8	C1	H9	106.437
H10	C2	H11	106.299	H12	C3	H13	106.584
H15	C5	H16	106.564	H17	C6	H18	106.322
H19	N7	H20	105.854

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	-0.164
3	C	-0.152
4	C	0.068
5	C	-0.144
6	C	-0.178
7	N	-0.383
8	H	0.104
9	H	0.063
10	H	0.062
11	H	0.106
12	H	0.108
13	H	0.041
14	H	0.089
15	H	0.042
16	H	0.082
17	H	0.105
18	H	0.061
19	H	0.132
20	H	0.129

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

	x	y	z	Total
	0.602	0.974	0.423	1.221
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.605	-3.648	-1.494
y	-3.648	-46.911	-0.730
z	-1.494	-0.730	-45.044

Traceless
	x	y	z
x	-2.628	-3.648	-1.494
y	-3.648	-0.086	-0.730
z	-1.494	-0.730	2.714

Polar
3z²-r²	5.428
x²-y²	-1.694
xy	-3.648
xz	-1.494
yz	-0.730

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

	x	y	z
x	13.665	-0.090	-0.132
y	-0.090	12.498	-0.002
z	-0.132	-0.002	10.924

<r²> (average value of r²) Å²

<r²>	234.195
(<r²>)^1/2	15.303

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: PBEPBE/cc-pVQZ

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/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)