CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-289.772684
Energy at 298.15K	-289.788860
HF Energy	-289.138386
Nuclear repulsion energy	324.005959

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3483	0.10
2	A	3481	3360	1.20
3	A	3099	2991	54.72
4	A	3086	2979	86.17
5	A	3079	2972	35.42
6	A	3077	2971	59.60
7	A	3068	2961	71.54
8	A	3036	2931	37.33
9	A	3016	2912	28.76
10	A	3015	2911	38.03
11	A	3014	2909	33.70
12	A	3004	2899	42.41
13	A	3001	2897	24.10
14	A	1706	1647	36.97
15	A	1534	1481	3.24
16	A	1527	1474	14.22
17	A	1518	1465	1.83
18	A	1516	1464	2.83
19	A	1511	1459	4.81
20	A	1438	1388	4.68
21	A	1405	1356	0.85
22	A	1400	1352	1.10
23	A	1394	1346	2.24
24	A	1387	1338	0.50
25	A	1381	1333	1.40
26	A	1362	1315	1.63
27	A	1311	1266	1.66
28	A	1294	1249	2.42
29	A	1287	1242	0.99
30	A	1248	1205	1.62
31	A	1220	1178	2.88
32	A	1130	1091	8.89
33	A	1115	1076	4.07
34	A	1110	1071	3.11
35	A	1079	1041	0.72
36	A	1053	1016	5.01
37	A	1046	1009	1.36
38	A	993	959	3.18
39	A	945	912	1.59
40	A	900	869	21.88
41	A	888	857	3.07
42	A	842	813	1.47
43	A	806	778	6.84
44	A	782	755	27.65
45	A	738	713	204.03
46	A	548	529	1.19
47	A	451	436	1.88
48	A	443	428	3.34
49	A	399	385	0.27
50	A	334	322	14.99
51	A	309	299	0.87
52	A	225	217	24.20
53	A	207	200	35.41
54	A	150	145	0.30

Unscaled Zero Point Vibrational Energy (zpe) 41257.1 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 39825.5 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/SDD

A	B	C
0.13716	0.07055	0.05137

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.920	0.003	0.294
C2	1.195	-1.281	-0.232
C3	-0.316	-1.286	0.178
C4	-1.043	-0.004	-0.331
C5	-0.315	1.280	0.202
C6	1.195	1.294	-0.216
N7	-2.498	-0.083	0.027
H8	2.977	0.006	-0.037
H9	1.913	-0.003	1.404
H10	1.268	-1.309	-1.339
H11	1.695	-2.189	0.158
H12	-0.833	-2.174	-0.230
H13	-0.395	-1.324	1.287
H14	-0.990	0.004	-1.440
H15	-0.391	1.290	1.311
H16	-0.831	2.184	-0.182
H17	1.693	2.199	0.182
H18	1.264	1.334	-1.324
H19	-3.057	0.671	-0.383
H20	-2.648	-0.139	1.040

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		1.5655	2.5830	3.0274	2.5747	1.5651	4.4263	1.1078	1.1101	2.1940	2.2083	3.5484	2.8468	3.3867	2.8336	3.5419	2.2099	2.1944	5.0667	4.6304
C2	1.5655		1.5653	2.5784	3.0041	2.5746	3.8909	2.2066	2.1963	1.1101	1.1077	2.2158	2.1989	2.8078	3.3918	4.0139	3.5397	2.8344	4.6814	4.2062
C3	2.5830	1.5653		1.5592	2.5658	3.0148	2.4963	3.5434	2.8489	2.1929	2.2047	1.1057	1.1123	2.1759	2.8147	3.5260	4.0223	3.4074	3.4149	2.7385
C4	3.0274	2.5784	1.5592		1.5691	2.5889	1.5007	4.0304	3.4273	2.8386	3.5372	2.1820	2.1863	1.1100	2.1895	2.2029	3.5499	2.8448	2.1253	2.1155
C5	2.5747	3.0041	2.5658	1.5691		1.5661	2.5797	3.5376	2.8378	3.4031	4.0096	3.5187	2.8220	2.1860	1.1118	1.1093	2.2083	2.1954	2.8692	2.8565
C6	1.5651	2.5746	3.0148	2.5889	1.5661		3.9483	2.2061	2.1955	2.8356	3.5384	4.0166	3.4112	2.8166	2.2014	2.2128	1.1077	1.1103	4.3002	4.2889
N7	4.4263	3.8909	2.4963	1.5007	2.5797	3.9483		5.4759	4.6216	4.1891	4.6942	2.6847	2.7477	2.1055	2.8233	2.8215	4.7747	4.2403	1.0248	1.0255
H8	1.1078	2.2066	3.5434	4.0304	3.5376	2.2061	5.4759		1.7908	2.5192	2.5493	4.3936	3.8586	4.2076	3.8483	4.3891	2.5506	2.5208	6.0805	5.7290
H9	1.1101	2.1963	2.8489	3.4273	2.8378	2.1955	4.6216	1.7908		3.1058	2.5259	3.8632	2.6619	4.0636	2.6438	3.8503	2.5274	3.1058	5.3245	4.5778
H10	2.1940	1.1101	2.1929	2.8386	3.4031	2.8356	4.1891	2.5192	3.1058		1.7882	2.5278	3.1079	2.6136	4.0655	4.2361	3.8475	2.6430	4.8520	4.7290
H11	2.2083	1.1077	2.2047	3.5372	4.0096	3.5384	4.6942	2.5493	2.5259	1.7882		2.5581	2.5282	3.8173	4.2175	5.0617	4.3883	3.8461	5.5734	4.8836
H12	3.5484	2.2158	1.1057	2.1820	3.5187	4.0166	2.6847	4.3936	3.8632	2.5278	2.5581		1.7933	2.4956	3.8165	4.3575	5.0667	4.2299	3.6144	3.0082
H13	2.8468	2.1989	1.1123	2.1863	2.8220	3.4112	2.7477	3.8586	2.6619	3.1079	2.5282	1.7933		3.0905	2.6139	3.8276	4.2415	4.0777	3.7226	2.5581
H14	3.3867	2.8078	2.1759	1.1100	2.1860	2.8166	2.1055	4.2076	4.0636	2.6136	3.8173	2.4956	3.0905		3.0948	2.5219	3.8274	2.6192	2.4159	2.9865
H15	2.8336	3.3918	2.8147	2.1895	1.1118	2.2014	2.8233	3.8483	2.6438	4.0655	4.2175	3.8165	2.6139	3.0948		1.7944	2.5387	3.1112	3.2183	2.6846
H16	3.5419	4.0139	3.5260	2.2029	1.1093	2.2128	2.8215	4.3891	3.8503	4.2361	5.0617	4.3575	3.8276	2.5219	1.7944		2.5504	2.5324	2.6986	3.1917
H17	2.2099	3.5397	4.0223	3.5499	2.2083	1.1077	4.7747	2.5506	2.5274	3.8475	4.3883	5.0667	4.2415	3.8274	2.5387	2.5504		1.7891	5.0217	5.0046
H18	2.1944	2.8344	3.4074	2.8448	2.1954	1.1103	4.2403	2.5208	3.1058	2.6430	3.8461	4.2299	4.0777	2.6192	3.1112	2.5324	1.7891		4.4712	4.8015
H19	5.0667	4.6814	3.4149	2.1253	2.8692	4.3002	1.0248	6.0805	5.3245	4.8520	5.5734	3.6144	3.7226	2.4159	3.2183	2.6986	5.0217	4.4712		1.6875
H20	4.6304	4.2062	2.7385	2.1155	2.8565	4.2889	1.0255	5.7290	4.5778	4.7290	4.8836	3.0082	2.5581	2.9865	2.6846	3.1917	5.0046	4.8015	1.6875

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.185	C1	C2	H10	108.983
C1	C2	H11	110.228	C1	C6	C5	110.629
C1	C6	H17	110.372	C1	C6	H18	109.019
C2	C1	C6	110.650	C2	C1	H8	110.086
C2	C1	H9	109.163	C2	C3	C4	111.227
C2	C3	H12	110.944	C2	C3	H13	109.247
C3	C2	H10	108.916	C3	C2	H11	109.962
C3	C4	C5	110.208	C3	C4	N7	109.321
C3	C4	H14	108.038	C4	C3	H12	108.739
C4	C3	H13	108.698	C4	C5	C6	111.333
C4	C5	H15	108.307	C4	C5	H16	109.471
C4	N7	H19	113.255	C4	N7	H20	112.371
C5	C4	N7	114.337	C5	C4	H14	108.144
C5	C6	H17	110.183	C5	C6	H18	109.037
C6	C1	H8	110.068	C6	C1	H9	109.124
C6	C5	H15	109.413	C6	C5	H16	110.444
N7	C4	H14	106.550	H8	C1	H9	107.688
H10	C2	H11	107.476	H12	C3	H13	107.900
H15	C5	H16	107.780	H17	C6	H18	107.529
H19	N7	H20	110.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)