CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-290.843694
Energy at 298.15K	-290.859841
HF Energy	-290.843694
Nuclear repulsion energy	328.539733

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3455	3419	1.02
2	A	3373	3339	3.34
3	A	3018	2987	40.85
4	A	3011	2980	51.69
5	A	3006	2975	41.65
6	A	3005	2974	43.84
7	A	2989	2958	53.87
8	A	2956	2926	47.83
9	A	2952	2922	12.03
10	A	2949	2918	18.43
11	A	2941	2911	48.28
12	A	2932	2902	15.58
13	A	2921	2891	3.15
14	A	1607	1590	20.59
15	A	1452	1437	1.49
16	A	1437	1422	10.55
17	A	1432	1417	2.62
18	A	1430	1416	0.75
19	A	1424	1409	0.13
20	A	1373	1359	3.30
21	A	1332	1318	3.30
22	A	1329	1315	1.23
23	A	1327	1314	1.95
24	A	1319	1305	2.41
25	A	1314	1301	2.58
26	A	1281	1268	0.72
27	A	1260	1247	1.38
28	A	1244	1232	3.23
29	A	1237	1224	1.60
30	A	1186	1174	5.41
31	A	1161	1149	2.35
32	A	1105	1094	5.12
33	A	1086	1075	3.89
34	A	1065	1055	1.63
35	A	1036	1025	0.09
36	A	1020	1009	4.67
37	A	1014	1003	0.55
38	A	960	951	3.20
39	A	915	906	53.71
40	A	886	877	58.28
41	A	869	860	22.10
42	A	850	841	25.36
43	A	836	827	1.32
44	A	768	761	2.32
45	A	764	757	0.27
46	A	532	527	1.43
47	A	444	439	0.74
48	A	435	430	1.78
49	A	392	388	0.10
50	A	331	328	11.12
51	A	321	317	1.21
52	A	249	246	23.55
53	A	217	215	10.29
54	A	154	152	0.26

Unscaled Zero Point Vibrational Energy (zpe) 39949.6 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 39538.1 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 PBEPBE/6-31G(2df,p)

A	B	C
0.14096	0.07286	0.05293

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.887	0.012	0.287
C2	1.183	-1.258	-0.218
C3	-0.306	-1.269	0.165
C4	-1.036	-0.012	-0.329
C5	-0.320	1.256	0.182
C6	1.168	1.277	-0.205
N7	-2.463	-0.105	0.024
H8	2.943	0.019	-0.036
H9	1.898	0.006	1.394
H10	1.274	-1.308	-1.320
H11	1.683	-2.159	0.176
H12	-0.814	-2.163	-0.232
H13	-0.399	-1.317	1.269
H14	-0.986	-0.007	-1.438
H15	-0.416	1.287	1.286
H16	-0.835	2.155	-0.203
H17	1.657	2.182	0.196
H18	1.255	1.339	-1.307
H19	-2.934	0.753	-0.284
H20	-2.539	-0.091	1.048

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		1.5368	2.5423	2.9877	2.5362	1.5365	4.3594	1.1037	1.1071	2.1680	2.1829	3.5066	2.8209	3.3513	2.8163	3.4995	2.1844	2.1683	4.9108	4.4924
C2	1.5368		1.5370	2.5472	2.9557	2.5350	3.8309	2.1819	2.1696	1.1070	1.1036	2.1928	2.1719	2.7853	3.3607	3.9648	3.4967	2.8169	4.5817	4.1008
C3	2.5423	1.5370		1.5356	2.5247	2.9651	2.4550	3.5002	2.8273	2.1681	2.1789	1.1027	1.1093	2.1505	2.7931	3.4841	3.9701	3.3771	3.3460	2.6751
C4	2.9877	2.5472	1.5356		1.5430	2.5566	1.4724	3.9898	3.4030	2.8280	3.5015	2.1651	2.1601	1.1094	2.1637	2.1798	3.5131	2.8340	2.0463	2.0400
C5	2.5362	2.9557	2.5247	1.5430		1.5382	2.5429	3.4963	2.8197	3.3722	3.9590	3.4792	2.7943	2.1590	1.1088	1.1055	2.1836	2.1694	2.7016	2.7357
C6	1.5365	2.5350	2.9651	2.5566	1.5382		3.8918	2.1819	2.1689	2.8178	3.4955	3.9709	3.3706	2.7947	2.1759	2.1874	1.1038	1.1071	4.1359	4.1453
N7	4.3594	3.8309	2.4550	1.4724	2.5429	3.8918		5.4071	4.5724	4.1488	4.6291	2.6493	2.6981	2.0795	2.7784	2.7941	4.7150	4.2046	1.0261	1.0271
H8	1.1037	2.1819	3.5002	3.9898	3.4963	2.1819	5.4071		1.7706	2.4895	2.5250	4.3492	3.8283	4.1718	3.8260	4.3433	2.5268	2.4911	5.9272	5.5889
H9	1.1071	2.1696	2.8273	3.4030	2.8197	2.1689	4.5724	1.7706		3.0795	2.4935	3.8350	2.6541	4.0420	2.6472	3.8260	2.4950	3.0795	5.1690	4.4517
H10	2.1680	1.1070	2.1681	2.8280	3.3722	2.8178	4.1488	2.4895	3.0795		1.7692	2.5046	3.0825	2.6107	4.0477	4.2061	3.8248	2.6477	4.7983	4.6504
H11	2.1829	1.1036	2.1789	3.5015	3.9590	3.4955	4.6291	2.5250	2.4935	1.7692		2.5304	2.4976	3.7899	4.1849	5.0097	4.3410	3.8236	5.4778	4.7817
H12	3.5066	2.1928	1.1027	2.1651	3.4792	3.9709	2.6493	4.3492	3.8350	2.5046	2.5304		1.7725	2.4767	3.7904	4.3184	5.0171	4.2077	3.6056	2.9849
H13	2.8209	2.1719	1.1093	2.1601	2.7943	3.3706	2.6981	3.8283	2.6541	3.0825	2.4976	1.7725		3.0643	2.6042	3.7966	4.1979	4.0533	3.6227	2.4767
H14	3.3513	2.7853	2.1505	1.1094	2.1590	2.7947	2.0795	4.1718	4.0420	2.6107	3.7899	2.4767	3.0643		3.0690	2.4941	3.8010	2.6179	2.3874	2.9318
H15	2.8163	3.3607	2.7931	2.1637	1.1088	2.1759	2.7784	3.8260	2.6472	4.0477	4.1849	3.7904	2.6042	3.0690		1.7740	2.5076	3.0857	3.0146	2.5417
H16	3.4995	3.9648	3.4841	2.1798	1.1055	2.1874	2.7941	4.3433	3.8260	4.2061	5.0097	4.3184	3.7966	2.4941	1.7740		2.5243	2.5010	2.5247	3.0836
H17	2.1844	3.4967	3.9701	3.5131	2.1836	1.1038	4.7150	2.5268	2.4950	3.8248	4.3410	5.0171	4.1979	3.8010	2.5076	2.5243		1.7695	4.8317	4.8472
H18	2.1683	2.8169	3.3771	2.8340	2.1694	1.1071	4.2046	2.4911	3.0795	2.6477	3.8236	4.2077	4.0533	2.6179	3.0857	2.5010	1.7695		4.3515	4.6888
H19	4.9108	4.5817	3.3460	2.0463	2.7016	4.1359	1.0261	5.9272	5.1690	4.7983	5.4778	3.6056	3.6227	2.3874	3.0146	2.5247	4.8317	4.3515		1.6251
H20	4.4924	4.1008	2.6751	2.0400	2.7357	4.1453	1.0271	5.5889	4.4517	4.6504	4.7817	2.9849	2.4767	2.9318	2.5417	3.0836	4.8472	4.6888	1.6251

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.603	C1	C2	H10	109.097
C1	C2	H11	110.453	C1	C6	C5	111.150
C1	C6	H17	110.585	C1	C6	H18	109.133
C2	C1	C6	111.148	C2	C1	H8	110.369
C2	C1	H9	109.209	C2	C3	C4	111.994
C2	C3	H12	111.274	C2	C3	H13	109.248
C3	C2	H10	109.090	C3	C2	H11	110.125
C3	C4	C5	110.186	C3	C4	N7	109.379
C3	C4	H14	107.697	C4	C3	H12	109.193
C4	C3	H13	108.432	C4	C5	C6	112.152
C4	C5	H15	108.243	C4	C5	H16	109.674
C4	N7	H19	108.650	C4	N7	H20	108.071
C5	C4	N7	114.961	C5	C4	H14	107.854
C5	C6	H17	110.401	C5	C6	H18	109.107
C6	C1	H8	110.388	C6	C1	H9	109.173
C6	C5	H15	109.508	C6	C5	H16	110.599
N7	C4	H14	106.454	H8	C1	H9	106.426
H10	C2	H11	106.316	H12	C3	H13	106.511
H15	C5	H16	106.476	H17	C6	H18	106.329
H19	N7	H20	104.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	C	-0.221
3	C	-0.191
4	C	0.036
5	C	-0.218
6	C	-0.216
7	N	-0.520
8	H	0.101
9	H	0.102
10	H	0.105
11	H	0.103
12	H	0.112
13	H	0.093
14	H	0.085
15	H	0.093
16	H	0.092
17	H	0.101
18	H	0.104
19	H	0.222
20	H	0.219

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

	x	y	z	Total
	0.505	0.974	0.472	1.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.316	-3.587	-1.589
y	-3.587	-45.663	-0.592
z	-1.589	-0.592	-43.973

Traceless
	x	y	z
x	-2.498	-3.587	-1.589
y	-3.587	-0.019	-0.592
z	-1.589	-0.592	2.517

Polar
3z²-r²	5.033
x²-y²	-1.653
xy	-3.587
xz	-1.589
yz	-0.592

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

	x	y	z
x	11.961	-0.189	-0.122
y	-0.189	10.805	-0.102
z	-0.122	-0.102	9.600

<r²> (average value of r²) Å²

<r²>	234.106
(<r²>)^1/2	15.301

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: PBEPBE/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)