CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-291.134398
Energy at 298.15K	-291.150727
HF Energy	-291.134398
Nuclear repulsion energy	331.770356

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3450	0.17
2	A	3511	3371	1.43
3	A	3106	2982	40.61
4	A	3096	2972	66.83
5	A	3091	2968	44.00
6	A	3090	2967	56.14
7	A	3076	2953	63.10
8	A	3040	2919	65.97
9	A	3037	2915	11.66
10	A	3032	2911	28.86
11	A	3029	2908	39.77
12	A	3017	2897	15.71
13	A	3013	2892	4.48
14	A	1660	1593	31.96
15	A	1500	1440	2.37
16	A	1486	1426	15.94
17	A	1482	1423	5.45
18	A	1480	1421	1.62
19	A	1473	1415	0.58
20	A	1423	1366	5.60
21	A	1385	1330	2.57
22	A	1381	1326	0.90
23	A	1378	1323	3.88
24	A	1367	1313	0.29
25	A	1359	1305	1.51
26	A	1329	1276	0.64
27	A	1300	1248	0.60
28	A	1286	1235	1.57
29	A	1284	1233	2.45
30	A	1227	1178	4.25
31	A	1200	1152	1.13
32	A	1144	1099	9.74
33	A	1129	1084	5.44
34	A	1099	1055	1.59
35	A	1073	1030	0.34
36	A	1056	1014	5.15
37	A	1047	1005	0.33
38	A	991	951	1.43
39	A	943	905	25.62
40	A	905	869	46.94
41	A	891	856	16.85
42	A	867	832	92.10
43	A	858	824	5.12
44	A	793	761	3.58
45	A	786	754	0.31
46	A	538	516	1.39
47	A	443	426	1.32
48	A	439	421	2.40
49	A	394	378	0.10
50	A	336	323	13.85
51	A	319	307	1.44
52	A	255	245	27.70
53	A	222	213	9.20
54	A	154	148	0.33

Unscaled Zero Point Vibrational Energy (zpe) 41205.4 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 39561.3 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 B1B95/6-311G**

A	B	C
0.14387	0.07423	0.05401

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.869	0.013	0.288
C2	1.173	-1.244	-0.219
C3	-0.301	-1.256	0.164
C4	-1.026	-0.012	-0.329
C5	-0.318	1.243	0.182
C6	1.156	1.265	-0.206
N7	-2.436	-0.101	0.027
H8	2.916	0.021	-0.025
H9	1.869	0.007	1.384
H10	1.261	-1.287	-1.310
H11	1.669	-2.138	0.167
H12	-0.807	-2.140	-0.228
H13	-0.392	-1.297	1.257
H14	-0.974	-0.008	-1.424
H15	-0.409	1.264	1.275
H16	-0.829	2.133	-0.194
H17	1.640	2.162	0.186
H18	1.239	1.317	-1.297
H19	-2.928	0.720	-0.305
H20	-2.525	-0.092	1.038

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		1.5233	2.5174	2.9605	2.5115	1.5231	4.3151	1.0922	1.0956	2.1473	2.1629	3.4730	2.7875	3.3193	2.7807	3.4658	2.1641	2.1475	4.8855	4.4591
C2	1.5233		1.5237	2.5238	2.9272	2.5090	3.7945	2.1620	2.1489	1.0955	1.0920	2.1735	2.1521	2.7559	3.3210	3.9268	3.4618	2.7800	4.5485	4.0725
C3	2.5174	1.5237		1.5218	2.4987	2.9354	2.4311	3.4666	2.7923	2.1476	2.1589	1.0910	1.0977	2.1291	2.7568	3.4488	3.9312	3.3362	3.3202	2.6578
C4	2.9605	2.5238	1.5218		1.5285	2.5314	1.4573	3.9538	3.3640	2.7959	3.4684	2.1421	2.1374	1.0969	2.1408	2.1583	3.4784	2.7994	2.0381	2.0299
C5	2.5115	2.9272	2.4987	1.5285		1.5246	2.5136	3.4627	2.7843	3.3337	3.9210	3.4424	2.7589	2.1388	1.0973	1.0938	2.1630	2.1491	2.7064	2.7175
C6	1.5231	2.5090	2.9354	2.5314	1.5246		3.8508	2.1621	2.1483	2.7817	3.4608	3.9303	3.3320	2.7644	2.1552	2.1674	1.0921	1.0956	4.1220	4.1158
N7	4.3151	3.7945	2.4311	1.4573	2.5136	3.8508		5.3539	4.5156	4.1063	4.5851	2.6227	2.6684	2.0628	2.7446	2.7613	4.6653	4.1566	1.0131	1.0143
H8	1.0922	2.1620	3.4666	3.9538	3.4627	2.1621	5.3539		1.7545	2.4700	2.5001	4.3093	3.7848	4.1341	3.7801	4.3030	2.5011	2.4718	5.8923	5.5447
H9	1.0956	2.1489	2.7923	3.3640	2.7843	2.1483	4.5156	1.7545		3.0494	2.4742	3.7909	2.6142	3.9962	2.6042	3.7802	2.4758	3.0493	5.1356	4.4091
H10	2.1473	1.0955	2.1476	2.7959	3.3337	2.7817	4.1063	2.4700	3.0494		1.7525	2.4846	3.0529	2.5774	3.9972	4.1604	3.7780	2.6039	4.7522	4.6119
H11	2.1629	1.0920	2.1589	3.4684	3.9210	3.4608	4.5851	2.5001	2.4742	1.7525		2.5073	2.4789	3.7491	4.1377	4.9612	4.2998	3.7767	5.4337	4.7472
H12	3.4730	2.1735	1.0910	2.1421	3.4424	3.9303	2.6227	4.3093	3.7909	2.4846	2.5073		1.7569	2.4511	3.7428	4.2737	4.9666	4.1573	3.5619	2.9581
H13	2.7875	2.1521	1.0977	2.1374	2.7589	3.3320	2.6684	3.7848	2.6142	3.0529	2.4789	1.7569		3.0317	2.5617	3.7503	4.1528	4.0027	3.5970	2.4595
H14	3.3193	2.7559	2.1291	1.0969	2.1388	2.7644	2.0628	4.1341	3.9962	2.5774	3.7491	2.4511	3.0317		3.0375	2.4736	3.7595	2.5827	2.3668	2.9112
H15	2.7807	3.3210	2.7568	2.1408	1.0973	2.1552	2.7446	3.7801	2.6042	3.9972	4.1377	3.7428	2.5617	3.0375		1.7580	2.4884	3.0558	3.0233	2.5246
H16	3.4658	3.9268	3.4488	2.1583	1.0938	2.1674	2.7613	4.3030	3.7802	4.1604	4.9612	4.2737	3.7503	2.4736	1.7580		2.4985	2.4825	2.5329	3.0568
H17	2.1641	3.4618	3.9312	3.4784	2.1630	1.0921	4.6653	2.5011	2.4758	3.7780	4.2998	4.9666	4.1528	3.7595	2.4884	2.4985		1.7531	4.8156	4.8119
H18	2.1475	2.7800	3.3362	2.7994	2.1491	1.0956	4.1566	2.4718	3.0493	2.6039	3.7767	4.1573	4.0027	2.5827	3.0558	2.4825	1.7531		4.3255	4.6484
H19	4.8855	4.5485	3.3202	2.0381	2.7064	4.1220	1.0131	5.8923	5.1356	4.7522	5.4337	3.5619	3.5970	2.3668	3.0233	2.5329	4.8156	4.3255		1.6198
H20	4.4591	4.0725	2.6578	2.0299	2.7175	4.1158	1.0143	5.5447	4.4091	4.6119	4.7472	2.9581	2.4595	2.9112	2.5246	3.0568	4.8119	4.6484	1.6198

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.419	C1	C2	H10	109.070
C1	C2	H11	110.501	C1	C6	C5	110.983
C1	C6	H17	110.604	C1	C6	H18	109.083
C2	C1	C6	110.891	C2	C1	H8	110.424
C2	C1	H9	109.190	C2	C3	C4	111.926
C2	C3	H12	111.380	C2	C3	H13	109.287
C3	C2	H10	109.067	C3	C2	H11	110.159
C3	C4	C5	110.006	C3	C4	N7	109.365
C3	C4	H14	107.682	C4	C3	H12	109.021
C4	C3	H13	108.271	C4	C5	C6	112.022
C4	C5	H15	108.110	C4	C5	H16	109.675
C4	N7	H19	109.874	C4	N7	H20	109.113
C5	C4	N7	114.655	C5	C4	H14	107.982
C5	C6	H17	110.419	C5	C6	H18	109.114
C6	C1	H8	110.441	C6	C1	H9	109.154
C6	C5	H15	109.493	C6	C5	H16	110.659
N7	C4	H14	106.878	H8	C1	H9	106.632
H10	C2	H11	106.485	H12	C3	H13	106.777
H15	C5	H16	106.708	H17	C6	H18	106.516
H19	N7	H20	106.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	C	-0.254
3	C	-0.222
4	C	-0.114
5	C	-0.227
6	C	-0.254
7	N	-0.446
8	H	0.128
9	H	0.126
10	H	0.127
11	H	0.129
12	H	0.140
13	H	0.115
14	H	0.138
15	H	0.114
16	H	0.118
17	H	0.128
18	H	0.127
19	H	0.191
20	H	0.187

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

	x	y	z	Total
	0.505	1.055	0.448	1.252
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.544	-3.811	-1.554
y	-3.811	-46.193	-0.666
z	-1.554	-0.666	-44.423

Traceless
	x	y	z
x	-2.237	-3.811	-1.554
y	-3.811	-0.209	-0.666
z	-1.554	-0.666	2.446

Polar
3z²-r²	4.892
x²-y²	-1.351
xy	-3.811
xz	-1.554
yz	-0.666

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

	x	y	z
x	11.911	-0.169	-0.122
y	-0.169	10.960	-0.085
z	-0.122	-0.085	9.866

<r²> (average value of r²) Å²

<r²>	230.381
(<r²>)^1/2	15.178

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)