CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-291.111763
Energy at 298.15K	-291.127941
HF Energy	-291.111763
Nuclear repulsion energy	326.546852

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3410	3402	5.68
2	A	3336	3327	11.05
3	A	2991	2984	53.56
4	A	2976	2969	114.44
5	A	2971	2964	66.11
6	A	2969	2961	64.23
7	A	2958	2950	81.01
8	A	2934	2926	73.23
9	A	2928	2921	9.32
10	A	2925	2918	38.86
11	A	2922	2915	11.23
12	A	2910	2903	14.86
13	A	2907	2900	8.37
14	A	1665	1661	29.29
15	A	1484	1480	1.97
16	A	1472	1468	12.20
17	A	1466	1462	4.24
18	A	1464	1461	1.15
19	A	1458	1454	0.62
20	A	1391	1388	3.19
21	A	1346	1342	2.36
22	A	1342	1339	2.04
23	A	1342	1338	0.15
24	A	1337	1334	3.85
25	A	1332	1329	0.51
26	A	1305	1301	0.70
27	A	1278	1275	1.92
28	A	1260	1257	3.35
29	A	1249	1246	0.93
30	A	1198	1195	3.33
31	A	1169	1166	2.31
32	A	1086	1083	3.55
33	A	1082	1080	6.23
34	A	1062	1059	0.39
35	A	1043	1040	0.02
36	A	1012	1010	8.43
37	A	999	997	3.14
38	A	955	952	7.50
39	A	907	905	11.75
40	A	889	886	100.81
41	A	860	857	5.10
42	A	847	845	64.73
43	A	817	815	5.74
44	A	770	768	0.20
45	A	754	752	1.90
46	A	539	538	1.20
47	A	448	447	1.09
48	A	438	437	1.79
49	A	396	395	0.20
50	A	334	333	14.23
51	A	323	322	1.16
52	A	258	257	32.98
53	A	222	221	5.92
54	A	155	155	0.24

Unscaled Zero Point Vibrational Energy (zpe) 39942.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 39842.7 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 BLYP/6-311G*

A	B	C
0.13920	0.07175	0.05207

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.903	0.009	0.285
C2	1.191	-1.269	-0.215
C3	-0.310	-1.279	0.161
C4	-1.045	-0.011	-0.329
C5	-0.321	1.268	0.177
C6	1.181	1.287	-0.202
N7	-2.481	-0.104	0.035
H8	2.954	0.015	-0.049
H9	1.930	0.004	1.390
H10	1.291	-1.334	-1.313
H11	1.686	-2.166	0.192
H12	-0.815	-2.166	-0.251
H13	-0.411	-1.344	1.261
H14	-1.012	-0.007	-1.434
H15	-0.425	1.316	1.277
H16	-0.829	2.163	-0.223
H17	1.667	2.185	0.213
H18	1.278	1.363	-1.300
H19	-2.977	0.718	-0.327
H20	-2.570	-0.054	1.057

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		1.5465	2.5639	3.0119	2.5579	1.5461	4.3930	1.1023	1.1050	2.1761	2.1880	3.5226	2.8530	3.3844	2.8482	3.5156	2.1894	2.1763	4.9692	4.5402
C2	1.5465		1.5472	2.5685	2.9792	2.5556	3.8606	2.1875	2.1775	1.1048	1.1021	2.1978	2.1792	2.8165	3.3941	3.9821	3.5125	2.8485	4.6188	4.1523
C3	2.5639	1.5472		1.5453	2.5469	2.9891	2.4718	3.5173	2.8589	2.1765	2.1846	1.1005	1.1069	2.1573	2.8273	3.5016	3.9884	3.4110	3.3672	2.7228
C4	3.0119	2.5685	1.5453		1.5542	2.5796	1.4842	4.0090	3.4356	2.8597	3.5180	2.1688	2.1696	1.1058	2.1736	2.1870	3.5313	2.8685	2.0646	2.0612
C5	2.5579	2.9792	2.5469	1.5542		1.5486	2.5631	3.5133	2.8518	3.4042	3.9774	3.4955	2.8296	2.1671	1.1064	1.1037	2.1893	2.1783	2.7586	2.7538
C6	1.5461	2.5556	2.9891	2.5796	1.5486		3.9242	2.1871	2.1767	2.8489	3.5113	3.9881	3.4049	2.8280	2.1831	2.1923	1.1023	1.1049	4.1981	4.1776
N7	4.3930	3.8606	2.4718	1.4842	2.5631	3.9242		5.4369	4.6153	4.1903	4.6521	2.6661	2.7066	2.0802	2.7906	2.8171	4.7410	4.2504	1.0261	1.0270
H8	1.1023	2.1875	3.5173	4.0090	3.5133	2.1871	5.4369		1.7659	2.4873	2.5343	4.3594	3.8581	4.2008	3.8555	4.3531	2.5358	2.4881	5.9787	5.6342
H9	1.1050	2.1775	2.8589	3.4356	2.8518	2.1767	4.6153	1.7659		3.0832	2.4909	3.8645	2.7042	4.0775	2.6975	3.8559	2.4917	3.0830	5.2467	4.5126
H10	2.1761	1.1048	2.1765	2.8597	3.4042	2.8489	4.1903	2.4873	3.0832		1.7641	2.5010	3.0856	2.6607	4.0838	4.2322	3.8540	2.6977	4.8373	4.7080
H11	2.1880	1.1021	2.1846	3.5180	3.9774	3.5113	4.6521	2.5343	2.4909	1.7641		2.5401	2.4933	3.8190	4.2142	5.0234	4.3507	3.8530	5.5074	4.8299
H12	3.5226	2.1978	1.1005	2.1688	3.4955	3.9881	2.6661	4.3594	3.8645	2.5010	2.5401		1.7673	2.4702	3.8224	4.3289	5.0303	4.2352	3.6052	3.0416
H13	2.8530	2.1792	1.1069	2.1696	2.8296	3.4049	2.7066	3.8581	2.7042	3.0856	2.4933	1.7673		3.0680	2.6603	3.8307	4.2272	4.0914	3.6548	2.5238
H14	3.3844	2.8165	2.1573	1.1058	2.1671	2.8280	2.0802	4.2008	4.0775	2.6607	3.8190	2.4702	3.0680		3.0732	2.4914	3.8327	2.6716	2.3694	2.9390
H15	2.8482	3.3941	2.8273	2.1736	1.1064	2.1831	2.7906	3.8555	2.6975	4.0838	4.2142	3.8224	2.6603	3.0732		1.7691	2.5027	3.0890	3.0727	2.5551
H16	3.5156	3.9821	3.5016	2.1870	1.1037	2.1923	2.8171	4.3531	3.8559	4.2322	5.0234	4.3289	3.8307	2.4914	1.7691		2.5335	2.4975	2.5907	3.0961
H17	2.1894	3.5125	3.9884	3.5313	2.1893	1.1023	4.7410	2.5358	2.4917	3.8540	4.3507	5.0303	4.2272	3.8327	2.5027	2.5335		1.7646	4.8996	4.8662
H18	2.1763	2.8485	3.4110	2.8685	2.1783	1.1049	4.2504	2.4881	3.0830	2.6977	3.8530	4.2352	4.0914	2.6716	3.0890	2.4975	1.7646		4.4122	4.7300
H19	4.9692	4.6188	3.3672	2.0646	2.7586	4.1981	1.0261	5.9787	5.2467	4.8373	5.5074	3.6052	3.6548	2.3694	3.0727	2.5907	4.8996	4.4122		1.6358
H20	4.5402	4.1523	2.7228	2.0612	2.7538	4.1776	1.0270	5.6342	4.5126	4.7080	4.8299	3.0416	2.5238	2.9390	2.5551	3.0961	4.8662	4.7300	1.6358

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.944	C1	C2	H10	109.183
C1	C2	H11	110.274	C1	C6	C5	111.487
C1	C6	H17	110.395	C1	C6	H18	109.222
C2	C1	C6	111.456	C2	C1	H8	110.222
C2	C1	H9	109.287	C2	C3	C4	112.309
C2	C3	H12	111.089	C2	C3	H13	109.264
C3	C2	H10	109.169	C3	C2	H11	109.959
C3	C4	C5	110.512	C3	C4	N7	109.335
C3	C4	H14	107.771	C4	C3	H12	108.950
C4	C3	H13	108.649	C4	C5	C6	112.477
C4	C5	H15	108.385	C4	C5	H16	109.565
C4	N7	H19	109.306	C4	N7	H20	108.967
C5	C4	N7	115.016	C5	C4	H14	107.927
C5	C6	H17	110.216	C5	C6	H18	109.210
C6	C1	H8	110.214	C6	C1	H9	109.252
C6	C5	H15	109.496	C6	C5	H16	110.367
N7	C4	H14	105.942	H8	C1	H9	106.266
H10	C2	H11	106.133	H12	C3	H13	106.378
H15	C5	H16	106.345	H17	C6	H18	106.157
H19	N7	H20	105.639

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.371
2	C	-0.378
3	C	-0.358
4	C	-0.069
5	C	-0.367
6	C	-0.376
7	N	-0.682
8	H	0.192
9	H	0.182
10	H	0.184
11	H	0.193
12	H	0.202
13	H	0.169
14	H	0.181
15	H	0.167
16	H	0.178
17	H	0.192
18	H	0.183
19	H	0.291
20	H	0.286

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

	x	y	z	Total
	0.492	1.107	0.426	1.284
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.823	-4.057	-1.488
y	-4.057	-47.516	-0.648
z	-1.488	-0.648	-45.327

Traceless
	x	y	z
x	-2.402	-4.057	-1.488
y	-4.057	-0.441	-0.648
z	-1.488	-0.648	2.843

Polar
3z²-r²	5.686
x²-y²	-1.307
xy	-4.057
xz	-1.488
yz	-0.648

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

	x	y	z
x	12.506	-0.178	-0.117
y	-0.178	11.439	-0.084
z	-0.117	-0.084	10.192

<r²> (average value of r²) Å²

<r²>	238.221
(<r²>)^1/2	15.434

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

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

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)