CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-289.642046
Energy at 298.15K	-289.658401
HF Energy	-289.642047
Nuclear repulsion energy	327.905514

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3463	3331	2.91
2	A	3367	3239	5.36
3	A	3105	2987	39.94
4	A	3090	2972	74.29
5	A	3080	2963	25.86
6	A	3078	2961	47.67
7	A	3069	2953	51.86
8	A	3043	2927	44.56
9	A	3037	2922	7.19
10	A	3035	2920	11.73
11	A	3034	2919	11.26
12	A	3022	2907	17.28
13	A	3020	2905	13.55
14	A	1714	1649	20.47
15	A	1559	1500	2.52
16	A	1552	1493	16.61
17	A	1543	1485	3.31
18	A	1543	1484	2.56
19	A	1537	1478	1.53
20	A	1430	1376	3.23
21	A	1407	1353	0.39
22	A	1399	1346	1.18
23	A	1397	1344	1.01
24	A	1395	1342	0.79
25	A	1390	1337	2.01
26	A	1368	1316	0.37
27	A	1337	1286	1.25
28	A	1320	1270	2.13
29	A	1299	1250	1.30
30	A	1245	1198	1.21
31	A	1218	1172	1.24
32	A	1133	1090	3.22
33	A	1129	1086	1.10
34	A	1109	1067	4.95
35	A	1076	1035	0.06
36	A	1049	1009	4.00
37	A	1037	998	2.84
38	A	993	955	3.14
39	A	948	912	1.97
40	A	899	865	11.65
41	A	892	858	5.59
42	A	842	810	0.55
43	A	807	776	4.15
44	A	787	757	18.00
45	A	737	709	211.04
46	A	552	531	2.00
47	A	459	441	1.34
48	A	451	434	2.29
49	A	409	394	0.18
50	A	338	325	15.40
51	A	330	317	3.73
52	A	265	255	38.95
53	A	228	219	9.46
54	A	158	152	0.23

Unscaled Zero Point Vibrational Energy (zpe) 41360.4 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 39788.7 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 B3LYP/3-21G*

A	B	C
0.14051	0.07236	0.05272

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.893	0.006	0.297
C2	1.183	-1.264	-0.227
C3	-0.310	-1.269	0.169
C4	-1.032	-0.006	-0.339
C5	-0.315	1.262	0.188
C6	1.179	1.278	-0.212
N7	-2.467	-0.095	0.036
H8	2.943	0.010	-0.021
H9	1.878	-0.001	1.396
H10	1.265	-1.293	-1.323
H11	1.678	-2.162	0.163
H12	-0.825	-2.149	-0.230
H13	-0.393	-1.300	1.266
H14	-0.988	-0.001	-1.436
H15	-0.399	1.273	1.285
H16	-0.823	2.157	-0.195
H17	1.668	2.175	0.188
H18	1.257	1.319	-1.307
H19	-3.005	0.688	-0.354
H20	-2.573	-0.094	1.058

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		1.5458	2.5480	2.9934	2.5423	1.5453	4.3685	1.0970	1.0989	2.1688	2.1821	3.5077	2.8051	3.3614	2.7991	3.4995	2.1833	2.1687	4.9872	4.5307
C2	1.5458		1.5451	2.5504	2.9662	2.5421	3.8421	2.1817	2.1706	1.0989	1.0969	2.1946	2.1720	2.7874	3.3506	3.9663	3.4973	2.8010	4.6224	4.1388
C3	2.5480	1.5451		1.5409	2.5311	2.9746	2.4595	3.5001	2.8105	2.1691	2.1793	1.0949	1.1006	2.1548	2.7772	3.4835	3.9714	3.3667	3.3711	2.7003
C4	2.9934	2.5504	1.5409		1.5495	2.5601	1.4852	3.9879	3.3879	2.8106	3.4994	2.1558	2.1581	1.0984	2.1616	2.1783	3.5111	2.8173	2.0909	2.0810
C5	2.5423	2.9662	2.5311	1.5495		1.5461	2.5486	3.4961	2.8037	3.3622	3.9617	3.4743	2.7804	2.1649	1.1002	1.0984	2.1831	2.1703	2.8033	2.7734
C6	1.5453	2.5421	2.9746	2.5601	1.5461		3.9032	2.1811	2.1699	2.8020	3.4962	3.9698	3.3615	2.7979	2.1749	2.1862	1.0969	1.0991	4.2271	4.1910
N7	4.3685	3.8421	2.4595	1.4852	2.5486	3.9032		5.4109	4.5535	4.1479	4.6336	2.6436	2.6954	2.0892	2.7755	2.7977	4.7194	4.2038	1.0264	1.0274
H8	1.0970	2.1817	3.5001	3.9879	3.4961	2.1811	5.4109		1.7720	2.4917	2.5197	4.3471	3.8077	4.1774	3.8038	4.3385	2.5206	2.4923	5.9952	5.6207
H9	1.0989	2.1706	2.8105	3.3879	2.8037	2.1699	4.5535	1.7720		3.0717	2.4958	3.8158	2.6195	4.0287	2.6114	3.8056	2.4970	3.0714	5.2320	4.4642
H10	2.1688	1.0989	2.1691	2.8106	3.3622	2.8020	4.1479	2.4917	3.0717		1.7703	2.5085	3.0742	2.5986	4.0187	4.1872	3.8036	2.6123	4.8051	4.6722
H11	2.1821	1.0969	2.1793	3.4994	3.9617	3.4962	4.6336	2.5197	2.4958	1.7703		2.5334	2.5001	3.7857	4.1677	5.0038	4.3365	3.8024	5.5060	4.8111
H12	3.5077	2.1946	1.0949	2.1558	3.4743	3.9698	2.6436	4.3471	3.8158	2.5085	2.5334		1.7735	2.4690	3.7661	4.3065	5.0084	4.1864	3.5801	2.9898
H13	2.8051	2.1720	1.1006	2.1581	2.7804	3.3615	2.6954	3.8077	2.6195	3.0742	2.5001	1.7735		3.0565	2.5724	3.7776	4.1814	4.0256	3.6598	2.4995
H14	3.3614	2.7874	2.1548	1.0984	2.1649	2.7979	2.0892	4.1774	4.0287	2.5986	3.7857	2.4690	3.0565		3.0616	2.4953	3.7981	2.6076	2.3908	2.9567
H15	2.7991	3.3506	2.7772	2.1616	1.1002	2.1749	2.7755	3.8038	2.6114	4.0187	4.1677	3.7661	2.5724	3.0616		1.7756	2.5087	3.0766	3.1328	2.5769
H16	3.4995	3.9663	3.4835	2.1783	1.0984	2.1862	2.7977	4.3385	3.8056	4.1872	5.0038	4.3065	3.7776	2.4953	1.7756		2.5207	2.5031	2.6352	3.1141
H17	2.1833	3.4973	3.9714	3.5111	2.1831	1.0969	4.7194	2.5206	2.4970	3.8036	4.3365	5.0084	4.1814	3.7981	2.5087	2.5207		1.7707	4.9337	4.8875
H18	2.1687	2.8010	3.3667	2.8173	2.1703	1.0991	4.2038	2.4923	3.0714	2.6123	3.8024	4.1864	4.0256	2.6076	3.0766	2.5031	1.7707		4.4127	4.7178
H19	4.9872	4.6224	3.3711	2.0909	2.8033	4.2271	1.0264	5.9952	5.2320	4.8051	5.5060	3.5801	3.6598	2.3908	3.1328	2.6352	4.9337	4.4127		1.6703
H20	4.5307	4.1388	2.7003	2.0810	2.7734	4.1910	1.0274	5.6207	4.4642	4.6722	4.8111	2.9898	2.4995	2.9567	2.5769	3.1141	4.8875	4.7178	1.6703

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.043	C1	C2	H10	109.011
C1	C2	H11	110.167	C1	C6	C5	110.649
C1	C6	H17	110.290	C1	C6	H18	109.026
C2	C1	C6	110.656	C2	C1	H8	110.127
C2	C1	H9	109.152	C2	C3	C4	111.470
C2	C3	H12	111.318	C2	C3	H13	109.204
C3	C2	H10	109.082	C3	C2	H11	109.994
C3	C4	C5	109.967	C3	C4	N7	108.717
C3	C4	H14	108.291	C4	C3	H12	108.562
C4	C3	H13	108.415	C4	C5	C6	111.588
C4	C5	H15	108.134	C4	C5	H16	109.521
C4	N7	H19	111.400	C4	N7	H20	110.506
C5	C4	N7	114.219	C5	C4	H14	108.487
C5	C6	H17	110.222	C5	C6	H18	109.101
C6	C1	H8	110.117	C6	C1	H9	109.129
C6	C5	H15	109.392	C6	C5	H16	110.375
N7	C4	H14	106.971	H8	C1	H9	107.595
H10	C2	H11	107.460	H12	C3	H13	107.758
H15	C5	H16	107.725	H17	C6	H18	107.479
H19	N7	H20	108.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	C	-0.373
3	C	-0.341
4	C	-0.061
5	C	-0.364
6	C	-0.371
7	N	-0.647
8	H	0.184
9	H	0.181
10	H	0.183
11	H	0.186
12	H	0.202
13	H	0.171
14	H	0.192
15	H	0.171
16	H	0.174
17	H	0.185
18	H	0.182
19	H	0.256
20	H	0.253

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

	x	y	z	Total
	0.397	1.164	0.492	1.325
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.036	-4.151	-1.666
y	-4.151	-46.147	-0.640
z	-1.666	-0.640	-44.166

Traceless
	x	y	z
x	-1.879	-4.151	-1.666
y	-4.151	-0.547	-0.640
z	-1.666	-0.640	2.426

Polar
3z²-r²	4.852
x²-y²	-0.889
xy	-4.151
xz	-1.666
yz	-0.640

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

	x	y	z
x	10.546	-0.244	-0.109
y	-0.244	9.405	-0.182
z	-0.109	-0.182	8.672

<r²> (average value of r²) Å²

<r²>	235.105
(<r²>)^1/2	15.333

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: B3LYP/3-21G*

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: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)