CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-291.049854
Energy at 298.15K	-291.066077
HF Energy	-291.049854
Nuclear repulsion energy	326.207062

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3374	3379	4.47
2	A	3301	3306	8.26
3	A	2989	2994	46.61
4	A	2977	2982	82.98
5	A	2973	2978	58.73
6	A	2971	2976	56.11
7	A	2958	2963	69.64
8	A	2929	2934	64.06
9	A	2925	2930	9.61
10	A	2922	2926	15.98
11	A	2917	2922	47.10
12	A	2907	2911	14.45
13	A	2900	2905	3.23
14	A	1599	1602	14.99
15	A	1440	1442	1.01
16	A	1423	1425	6.87
17	A	1419	1422	1.97
18	A	1417	1420	0.48
19	A	1411	1413	0.00
20	A	1369	1371	3.11
21	A	1332	1334	5.00
22	A	1328	1330	0.06
23	A	1326	1328	3.57
24	A	1318	1320	5.41
25	A	1317	1319	2.50
26	A	1284	1286	1.12
27	A	1259	1261	1.56
28	A	1242	1244	3.59
29	A	1233	1235	0.84
30	A	1185	1187	5.81
31	A	1159	1160	2.07
32	A	1088	1090	4.92
33	A	1076	1078	6.44
34	A	1060	1062	0.02
35	A	1040	1042	0.05
36	A	1013	1015	5.82
37	A	1005	1006	2.08
38	A	956	958	4.77
39	A	908	910	51.57
40	A	892	893	51.93
41	A	862	864	23.24
42	A	851	852	18.29
43	A	824	825	3.33
44	A	769	770	0.06
45	A	759	761	1.51
46	A	538	538	1.28
47	A	452	453	0.77
48	A	439	439	1.50
49	A	396	397	0.14
50	A	336	337	13.17
51	A	327	328	1.18
52	A	269	269	24.73
53	A	225	225	3.36
54	A	157	157	0.21

Unscaled Zero Point Vibrational Energy (zpe) 39670.4 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 39733.9 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 BLYP/cc-pVDZ

A	B	C
0.13895	0.07178	0.05212

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.901	0.012	0.287
C2	1.193	-1.267	-0.217
C3	-0.307	-1.279	0.163
C4	-1.045	-0.013	-0.331
C5	-0.323	1.266	0.178
C6	1.177	1.287	-0.204
N7	-2.481	-0.109	0.031
H8	2.962	0.020	-0.043
H9	1.919	0.007	1.401
H10	1.289	-1.325	-1.325
H11	1.695	-2.171	0.187
H12	-0.816	-2.177	-0.242
H13	-0.404	-1.334	1.273
H14	-1.005	-0.008	-1.445
H15	-0.426	1.308	1.287
H16	-0.838	2.168	-0.221
H17	1.666	2.195	0.209
H18	1.272	1.358	-1.311
H19	-2.963	0.741	-0.305
H20	-2.558	-0.052	1.061

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		1.5468	2.5608	3.0107	2.5560	1.5465	4.3910	1.1106	1.1139	2.1821	2.1952	3.5292	2.8458	3.3836	2.8449	3.5223	2.1968	2.1822	4.9542	4.5263
C2	1.5468		1.5469	2.5678	2.9781	2.5543	3.8591	2.1948	2.1836	1.1137	1.1104	2.2052	2.1850	2.8147	3.3929	3.9900	3.5199	2.8446	4.6161	4.1445
C3	2.5608	1.5469		1.5464	2.5448	2.9868	2.4718	3.5232	2.8528	2.1826	2.1919	1.1090	1.1156	2.1650	2.8231	3.5085	3.9953	3.4082	3.3694	2.7166
C4	3.0107	2.5678	1.5464		1.5538	2.5778	1.4831	4.0173	3.4328	2.8565	3.5263	2.1779	2.1745	1.1151	2.1786	2.1935	3.5382	2.8650	2.0608	2.0556
C5	2.5560	2.9781	2.5448	1.5538		1.5483	2.5624	3.5200	2.8478	3.4014	3.9859	3.5031	2.8227	2.1727	1.1153	1.1121	2.1963	2.1838	2.7344	2.7403
C6	1.5465	2.5543	2.9868	2.5778	1.5483		3.9222	2.1943	2.1829	2.8447	3.5187	3.9968	3.3990	2.8252	2.1890	2.1987	1.1106	1.1138	4.1774	4.1643
N7	4.3910	3.8591	2.4718	1.4831	2.5624	3.9222		5.4441	4.6093	4.1863	4.6594	2.6683	2.7121	2.0888	2.7949	2.8194	4.7475	4.2463	1.0335	1.0348
H8	1.1106	2.1948	3.5232	4.0173	3.5200	2.1943	5.4441		1.7811	2.5002	2.5416	4.3747	3.8593	4.2075	3.8600	4.3677	2.5433	2.5006	5.9741	5.6293
H9	1.1139	2.1836	2.8528	3.4328	2.8478	2.1829	4.6093	1.7811		3.0986	2.5036	3.8662	2.6852	4.0804	2.6837	3.8599	2.5047	3.0985	5.2233	4.4900
H10	2.1821	1.1137	2.1826	2.8565	3.4014	2.8447	4.1863	2.5002	3.0986		1.7795	2.5160	3.1011	2.6480	4.0861	4.2357	3.8578	2.6824	4.8361	4.7025
H11	2.1952	1.1104	2.1919	3.5263	3.9859	3.5187	4.6594	2.5416	2.5036	1.7795		2.5474	2.5073	3.8252	4.2205	5.0406	4.3661	3.8568	5.5153	4.8317
H12	3.5292	2.2052	1.1090	2.1779	3.5031	3.9968	2.6683	4.3747	3.8662	2.5160	2.5474		1.7820	2.4870	3.8258	4.3450	5.0476	4.2419	3.6230	3.0414
H13	2.8458	2.1850	1.1156	2.1745	2.8227	3.3990	2.7121	3.8593	2.6852	3.1011	2.5073	1.7820		3.0833	2.6424	3.8321	4.2279	4.0906	3.6530	2.5159
H14	3.3836	2.8147	2.1650	1.1151	2.1727	2.8252	2.0888	4.2075	4.0804	2.6480	3.8252	2.4870	3.0833		3.0876	2.5025	3.8375	2.6586	2.3860	2.9480
H15	2.8449	3.3929	2.8231	2.1786	1.1153	2.1890	2.7949	3.8600	2.6837	4.0861	4.2205	3.8258	2.6424	3.0876		1.7843	2.5153	3.1041	3.0491	2.5391
H16	3.5223	3.9900	3.5085	2.1935	1.1121	2.1987	2.8194	4.3677	3.8599	4.2357	5.0406	4.3450	3.8321	2.5025	1.7843		2.5407	2.5089	2.5618	3.0869
H17	2.1968	3.5199	3.9953	3.5382	2.1963	1.1106	4.7475	2.5433	2.5047	3.8578	4.3661	5.0476	4.2279	3.8375	2.5153	2.5407		1.7797	4.8798	4.8599
H18	2.1822	2.8446	3.4082	2.8650	2.1838	1.1138	4.2463	2.5006	3.0985	2.6824	3.8568	4.2419	4.0906	2.6586	3.1041	2.5089	1.7797		4.3962	4.7200
H19	4.9542	4.6161	3.3694	2.0608	2.7344	4.1774	1.0335	5.9741	5.2233	4.8361	5.5153	3.6230	3.6530	2.3860	3.0491	2.5618	4.8798	4.3962		1.6301
H20	4.5263	4.1445	2.7166	2.0556	2.7403	4.1643	1.0348	5.6293	4.4900	4.7025	4.8317	3.0414	2.5159	2.9480	2.5391	3.0869	4.8599	4.7200	1.6301

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.735	C1	C2	H10	109.122
C1	C2	H11	110.330	C1	C6	C5	111.362
C1	C6	H17	110.462	C1	C6	H18	109.149
C2	C1	C6	111.331	C2	C1	H8	110.289
C2	C1	H9	109.223	C2	C3	C4	112.220
C2	C3	H12	111.185	C2	C3	H13	109.229
C3	C2	H10	109.153	C3	C2	H11	110.064
C3	C4	C5	110.337	C3	C4	N7	109.339
C3	C4	H14	107.774	C4	C3	H12	109.093
C4	C3	H13	108.459	C4	C5	C6	112.401
C4	C5	H15	108.292	C4	C5	H16	109.617
C4	N7	H19	108.625	C4	N7	H20	108.131
C5	C4	N7	115.056	C5	C4	H14	107.857
C5	C6	H17	110.302	C5	C6	H18	109.147
C6	C1	H8	110.273	C6	C1	H9	109.197
C6	C5	H15	109.464	C6	C5	H16	110.403
N7	C4	H14	106.153	H8	C1	H9	106.393
H10	C2	H11	106.276	H12	C3	H13	106.455
H15	C5	H16	106.466	H17	C6	H18	106.274
H19	N7	H20	104.027

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.038
2	C	0.040
3	C	0.086
4	C	-0.031
5	C	0.071
6	C	0.038
7	N	-0.113
8	H	-0.024
9	H	-0.013
10	H	-0.012
11	H	-0.023
12	H	-0.019
13	H	-0.024
14	H	-0.024
15	H	-0.026
16	H	-0.033
17	H	-0.024
18	H	-0.013
19	H	0.053
20	H	0.054

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

	x	y	z	Total
	0.383	0.970	0.405	1.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.851	-3.546	-1.426
y	-3.546	-46.850	-0.511
z	-1.426	-0.511	-45.127

Traceless
	x	y	z
x	-1.862	-3.546	-1.426
y	-3.546	-0.361	-0.511
z	-1.426	-0.511	2.223

Polar
3z²-r²	4.446
x²-y²	-1.000
xy	-3.546
xz	-1.426
yz	-0.511

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

	x	y	z
x	12.367	-0.227	-0.130
y	-0.227	11.296	-0.094
z	-0.130	-0.094	10.059

<r²> (average value of r²) Å²

<r²>	237.836
(<r²>)^1/2	15.422

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)