CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-288.283100
Energy at 298.15K	-288.299605
HF Energy	-287.628752
Nuclear repulsion energy	327.195762

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3494	3323	2.29
2	A	3391	3226	3.42
3	A	3138	2985	39.87
4	A	3127	2974	52.32
5	A	3117	2965	20.14
6	A	3113	2962	34.05
7	A	3104	2953	42.01
8	A	3078	2928	25.81
9	A	3070	2920	13.30
10	A	3069	2919	17.52
11	A	3068	2918	14.62
12	A	3057	2908	12.56
13	A	3051	2903	20.26
14	A	1748	1663	20.09
15	A	1594	1516	1.98
16	A	1588	1511	15.20
17	A	1579	1502	2.61
18	A	1578	1501	1.56
19	A	1574	1497	1.09
20	A	1455	1384	2.46
21	A	1430	1360	1.02
22	A	1425	1356	0.61
23	A	1423	1354	0.90
24	A	1418	1349	0.80
25	A	1414	1345	2.43
26	A	1391	1323	0.48
27	A	1358	1292	1.61
28	A	1340	1275	2.01
29	A	1318	1254	0.80
30	A	1268	1206	1.18
31	A	1242	1181	2.44
32	A	1152	1096	2.33
33	A	1149	1093	1.66
34	A	1128	1073	6.45
35	A	1087	1034	0.06
36	A	1063	1011	4.20
37	A	1050	999	1.29
38	A	1006	957	9.60
39	A	967	920	2.06
40	A	915	870	11.69
41	A	900	857	17.74
42	A	850	809	38.60
43	A	832	791	115.20
44	A	816	777	18.17
45	A	784	746	22.07
46	A	559	532	1.68
47	A	464	441	1.65
48	A	459	436	1.93
49	A	416	396	0.19
50	A	343	326	16.01
51	A	335	319	5.65
52	A	282	268	42.99
53	A	231	220	5.29
54	A	162	154	0.33

Unscaled Zero Point Vibrational Energy (zpe) 41983.6 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 39939.0 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 MP2/3-21G*

A	B	C
0.13985	0.07201	0.05248

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.896	0.006	0.302
C2	1.188	-1.267	-0.230
C3	-0.310	-1.272	0.170
C4	-1.031	-0.006	-0.341
C5	-0.316	1.265	0.188
C6	1.181	1.281	-0.215
N7	-2.477	-0.098	0.036
H8	2.949	0.011	-0.006
H9	1.866	-0.000	1.401
H10	1.266	-1.287	-1.326
H11	1.683	-2.167	0.156
H12	-0.827	-2.152	-0.229
H13	-0.391	-1.298	1.267
H14	-0.985	-0.001	-1.438
H15	-0.398	1.270	1.286
H16	-0.828	2.160	-0.194
H17	1.672	2.180	0.180
H18	1.257	1.314	-1.311
H19	-3.000	0.697	-0.347
H20	-2.567	-0.085	1.059

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		1.5510	2.5533	2.9967	2.5478	1.5506	4.3824	1.0976	1.0989	2.1728	2.1881	3.5151	2.8042	3.3663	2.7974	3.5075	2.1892	2.1727	4.9873	4.5270
C2	1.5510		1.5504	2.5544	2.9746	2.5486	3.8561	2.1878	2.1738	1.0990	1.0975	2.2008	2.1762	2.7903	3.3538	3.9759	3.5053	2.7987	4.6275	4.1417
C3	2.5533	1.5504		1.5437	2.5375	2.9825	2.4683	3.5075	2.8059	2.1727	2.1853	1.0956	1.1007	2.1583	2.7779	3.4901	3.9811	3.3668	3.3739	2.7003
C4	2.9967	2.5544	1.5437		1.5514	2.5630	1.4973	3.9944	3.3807	2.8082	3.5048	2.1585	2.1595	1.0986	2.1621	2.1807	3.5151	2.8138	2.0913	2.0794
C5	2.5478	2.9746	2.5375	1.5514		1.5510	2.5594	3.5034	2.7992	3.3628	3.9720	3.4803	2.7821	2.1671	1.1005	1.0992	2.1883	2.1736	2.7953	2.7650
C6	1.5506	2.5486	2.9825	2.5630	1.5510		3.9181	2.1870	2.1732	2.7998	3.5043	3.9780	3.3652	2.7993	2.1786	2.1928	1.0975	1.0991	4.2245	4.1878
N7	4.3824	3.8561	2.4683	1.4973	2.5594	3.9181		5.4278	4.5540	4.1568	4.6482	2.6482	2.7030	2.1000	2.7848	2.8058	4.7353	4.2132	1.0262	1.0269
H8	1.0976	2.1878	3.5075	3.9944	3.5034	2.1870	5.4278		1.7754	2.5024	2.5241	4.3578	3.8072	4.1873	3.8023	4.3495	2.5246	2.5028	5.9989	5.6185
H9	1.0989	2.1738	2.8059	3.3807	2.7992	2.1732	4.5540	1.7754		3.0746	2.5053	3.8137	2.6078	4.0242	2.5988	3.8035	2.5065	3.0743	5.2180	4.4469
H10	2.1728	1.0990	2.1727	2.8082	3.3628	2.7998	4.1568	2.5024	3.0746		1.7736	2.5161	3.0772	2.5949	4.0158	4.1889	3.8022	2.6007	4.8059	4.6711
H11	2.1881	1.0975	2.1853	3.5048	3.9720	3.5043	4.6482	2.5241	2.5053	1.7736		2.5401	2.5086	3.7891	4.1736	5.0149	4.3472	3.8010	5.5132	4.8178
H12	3.5151	2.2008	1.0956	2.1585	3.4803	3.9780	2.6482	4.3578	3.8137	2.5161	2.5401		1.7771	2.4729	3.7670	4.3124	5.0182	4.1862	3.5857	2.9932
H13	2.8042	2.1762	1.1007	2.1595	2.7821	3.3652	2.7030	3.8072	2.6078	3.0772	2.5086	1.7771		3.0587	2.5683	3.7793	4.1877	4.0230	3.6598	2.4993
H14	3.3663	2.7903	2.1583	1.0986	2.1671	2.7993	2.1000	4.1873	4.0242	2.5949	3.7891	2.4729	3.0587		3.0628	2.4989	3.7996	2.6022	2.3959	2.9573
H15	2.7974	3.3538	2.7779	2.1621	1.1005	2.1786	2.7848	3.8023	2.5988	4.0158	4.1736	3.7670	2.5683	3.0628		1.7790	2.5166	3.0794	3.1249	2.5670
H16	3.5075	3.9759	3.4901	2.1807	1.0992	2.1928	2.8058	4.3495	3.8035	4.1889	5.0149	4.3124	3.7793	2.4989	1.7790		2.5269	2.5120	2.6238	3.1038
H17	2.1892	3.5053	3.9811	3.5151	2.1883	1.0975	4.7353	2.5246	2.5065	3.8022	4.3472	5.0182	4.1877	3.7996	2.5166	2.5269		1.7740	4.9299	4.8852
H18	2.1727	2.7987	3.3668	2.8138	2.1736	1.0991	4.2132	2.5028	3.0743	2.6007	3.8010	4.1862	4.0230	2.6022	3.0794	2.5120	1.7740		4.4084	4.7108
H19	4.9873	4.6275	3.3739	2.0913	2.7953	4.2245	1.0262	5.9989	5.2180	4.8059	5.5132	3.5857	3.6598	2.3959	3.1249	2.6238	4.9299	4.4084		1.6665
H20	4.5270	4.1417	2.7003	2.0794	2.7650	4.1878	1.0269	5.6185	4.4469	4.6711	4.8178	2.9932	2.4993	2.9573	2.5670	3.1038	4.8852	4.7108	1.6665

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.822	C1	C2	H10	108.962
C1	C2	H11	110.238	C1	C6	C5	110.456
C1	C6	H17	110.351	C1	C6	H18	108.968
C2	C1	C6	110.504	C2	C1	H8	110.202
C2	C1	H9	109.036	C2	C3	C4	111.290
C2	C3	H12	111.392	C2	C3	H13	109.158
C3	C2	H10	108.988	C3	C2	H11	110.056
C3	C4	C5	110.135	C3	C4	N7	108.507
C3	C4	H14	108.352	C4	C3	H12	108.545
C4	C3	H13	108.331	C4	C5	C6	111.405
C4	C5	H15	108.025	C4	C5	H16	109.537
C4	N7	H19	110.548	C4	N7	H20	109.515
C5	C4	N7	114.165	C5	C4	H14	108.515
C5	C6	H17	110.259	C5	C6	H18	109.014
C6	C1	H8	110.171	C6	C1	H9	109.017
C6	C5	H15	109.322	C6	C5	H16	110.505
N7	C4	H14	106.982	H8	C1	H9	107.852
H10	C2	H11	107.702	H12	C3	H13	108.021
H15	C5	H16	107.950	H17	C6	H18	107.730
H19	N7	H20	108.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)