CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-290.625264
Energy at 298.15K	-290.617222
HF Energy	-289.227385
Nuclear repulsion energy	330.459922

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3804	3804	0.07
2	A	3722	3722	0.55
3	A	3244	3244	63.36
4	A	3227	3227	120.85
5	A	3221	3221	72.52
6	A	3219	3219	66.55
7	A	3206	3206	85.53
8	A	3180	3180	67.96
9	A	3173	3173	11.71
10	A	3172	3172	19.18
11	A	3171	3171	13.48
12	A	3159	3159	33.60
13	A	3154	3154	15.06
14	A	1842	1842	34.33
15	A	1650	1650	1.29
16	A	1632	1632	6.77
17	A	1631	1631	2.93
18	A	1626	1626	1.60
19	A	1619	1619	0.03
20	A	1567	1567	6.00
21	A	1525	1525	4.85
22	A	1520	1520	0.73
23	A	1516	1516	1.72
24	A	1498	1498	1.73
25	A	1488	1488	4.19
26	A	1454	1454	1.72
27	A	1413	1413	1.27
28	A	1395	1395	2.12
29	A	1395	1395	2.22
30	A	1332	1332	6.34
31	A	1304	1304	2.73
32	A	1226	1226	19.06
33	A	1212	1212	7.17
34	A	1165	1165	0.14
35	A	1156	1156	1.79
36	A	1126	1126	11.38
37	A	1106	1106	1.44
38	A	1062	1062	1.94
39	A	1008	1008	48.31
40	A	988	988	91.46
41	A	952	952	3.76
42	A	940	940	57.50
43	A	904	904	4.26
44	A	855	855	0.38
45	A	837	837	2.57
46	A	590	590	1.00
47	A	490	490	1.40
48	A	481	481	1.87
49	A	434	434	0.18
50	A	367	367	15.16
51	A	353	353	1.06
52	A	286	286	44.07
53	A	241	241	4.70
54	A	169	169	0.35

Unscaled Zero Point Vibrational Energy (zpe) 44000.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 44000.7 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 CBS-Q

A	B	C
0.14192	0.07345	0.05340

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.881	0.014	0.287
C2	1.182	-1.254	-0.215
C3	-0.305	-1.268	0.159
C4	-1.034	-0.013	-0.327
C5	-0.324	1.254	0.178
C6	1.161	1.275	-0.204
N7	-2.442	-0.098	0.037
H8	2.921	0.024	-0.037
H9	1.895	0.010	1.378
H10	1.279	-1.312	-1.301
H11	1.674	-2.139	0.186
H12	-0.799	-2.146	-0.251
H13	-0.402	-1.333	1.246
H14	-0.996	-0.008	-1.418
H15	-0.420	1.299	1.266
H16	-0.826	2.138	-0.215
H17	1.640	2.165	0.202
H18	1.253	1.342	-1.289
H19	-2.950	0.686	-0.321
H20	-2.549	-0.088	1.032

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		1.5327	2.5372	2.9785	2.5314	1.5325	4.3312	1.0892	1.0916	2.1541	2.1655	3.4834	2.8193	3.3440	2.8111	3.4776	2.1666	2.1546	4.9151	4.4929
C2	1.5327		1.5330	2.5418	2.9512	2.5293	3.8117	2.1654	2.1556	1.0915	1.0891	2.1722	2.1566	2.7825	3.3583	3.9423	3.4753	2.8106	4.5659	4.1025
C3	2.5372	1.5330		1.5310	2.5220	2.9579	2.4393	3.4802	2.8213	2.1547	2.1620	1.0874	1.0932	2.1338	2.7982	3.4665	3.9461	3.3675	3.3238	2.6812
C4	2.9785	2.5418	1.5310		1.5372	2.5477	1.4570	3.9649	3.3893	2.8255	3.4806	2.1474	2.1490	1.0911	2.1532	2.1638	3.4885	2.8268	2.0400	2.0373
C5	2.5314	2.9512	2.5220	1.5372		1.5334	2.5167	3.4761	2.8127	3.3670	3.9371	3.4592	2.8000	2.1423	1.0930	1.0909	2.1646	2.1558	2.7329	2.7355
C6	1.5325	2.5293	2.9579	2.5477	1.5334		3.8634	2.1651	2.1546	2.8122	3.4743	3.9429	3.3691	2.7881	2.1586	2.1672	1.0891	1.0916	4.1549	4.1415
N7	4.3312	3.8117	2.4393	1.4570	2.5167	3.8634		5.3642	4.5410	4.1360	4.5962	2.6410	2.6734	2.0526	2.7482	2.7703	4.6698	4.1817	1.0009	1.0017
H8	1.0892	2.1654	3.4802	3.9649	3.4761	2.1651	5.3642		1.7483	2.4646	2.5067	4.3113	3.8121	4.1529	3.8055	4.3061	2.5070	2.4667	5.9146	5.5740
H9	1.0916	2.1556	2.8213	3.3893	2.8127	2.1546	4.5410	1.7483		3.0503	2.4678	3.8156	2.6646	4.0222	2.6522	3.8049	2.4690	3.0503	5.1790	4.4583
H10	2.1541	1.0915	2.1547	2.8255	3.3670	2.8122	4.1360	2.4646	3.0503		1.7464	2.4731	3.0520	2.6250	4.0362	4.1850	3.8051	2.6540	4.7788	4.6468
H11	2.1655	1.0891	2.1620	3.4806	3.9371	3.4743	4.5962	2.5067	2.4678	1.7464		2.5108	2.4667	3.7738	4.1680	4.9708	4.3048	3.8042	5.4424	4.7698
H12	3.4834	2.1722	1.0874	2.1474	3.4592	3.9429	2.6410	4.3113	3.8156	2.4731	2.5108		1.7487	2.4438	3.7833	4.2844	4.9737	4.1780	3.5572	2.9902
H13	2.8193	2.1566	1.0932	2.1490	2.8000	3.3691	2.6734	3.8121	2.6646	3.0520	2.4667	1.7487		3.0341	2.6329	3.7905	4.1834	4.0408	3.6091	2.4902
H14	3.3440	2.7825	2.1338	1.0911	2.1423	2.7881	2.0526	4.1529	4.0222	2.6250	3.7738	2.4438	3.0341		3.0400	2.4658	3.7806	2.6265	2.3456	2.9019
H15	2.8111	3.3583	2.7982	2.1532	1.0930	2.1586	2.7482	3.8055	2.6522	4.0362	4.1680	3.7833	2.6329	3.0400		1.7500	2.4741	3.0544	3.0491	2.5522
H16	3.4776	3.9423	3.4665	2.1638	1.0909	2.1672	2.7703	4.3061	3.8049	4.1850	4.9708	4.2844	3.7905	2.4658	1.7500		2.5011	2.4725	2.5747	3.0793
H17	2.1666	3.4753	3.9461	3.4885	2.1646	1.0891	4.6698	2.5070	2.4690	3.8051	4.3048	4.9737	4.1834	3.7806	2.4741	2.5011		1.7468	4.8502	4.8281
H18	2.1546	2.8106	3.3675	2.8268	2.1558	1.0916	4.1817	2.4667	3.0503	2.6540	3.8042	4.1780	4.0408	2.6265	3.0544	2.4725	1.7468		4.3630	4.6791
H19	4.9151	4.5659	3.3238	2.0400	2.7329	4.1549	1.0009	5.9146	5.1790	4.7788	5.4424	3.5572	3.6091	2.3456	3.0491	2.5747	4.8502	4.3630		1.6107
H20	4.4929	4.1025	2.6812	2.0373	2.7355	4.1415	1.0017	5.5740	4.4583	4.6468	4.7698	2.9902	2.4902	2.9019	2.5522	3.0793	4.8281	4.6791	1.6107

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.707	C1	C2	H10	109.189
C1	C2	H11	110.222	C1	C6	C5	111.315
C1	C6	H17	110.326	C1	C6	H18	109.236
C2	C1	C6	111.210	C2	C1	H8	110.208
C2	C1	H9	109.295	C2	C3	C4	112.111
C2	C3	H12	110.840	C2	C3	H13	109.265
C3	C2	H10	109.213	C3	C2	H11	109.927
C3	C4	C5	110.567	C3	C4	N7	109.421
C3	C4	H14	107.755	C4	C3	H12	109.015
C4	C3	H13	108.805	C4	C5	C6	112.142
C4	C5	H15	108.724	C4	C5	H16	109.678
C4	N7	H19	110.821	C4	N7	H20	110.547
C5	C4	N7	114.369	C5	C4	H14	107.993
C5	C6	H17	110.103	C5	C6	H18	109.271
C6	C1	H8	110.198	C6	C1	H9	109.237
C6	C5	H15	109.403	C6	C5	H16	110.207
N7	C4	H14	106.447	H8	C1	H9	106.573
H10	C2	H11	106.434	H12	C3	H13	106.636
H15	C5	H16	106.516	H17	C6	H18	106.461
H19	N7	H20	107.086

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)