CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-290.389391
Energy at 298.15K	-290.405858
HF Energy	-289.303383
Nuclear repulsion energy	330.475859

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3418	0.13
2	A	3504	3330	1.00
3	A	3129	2973	54.41
4	A	3124	2968	38.89
5	A	3118	2962	30.54
6	A	3115	2960	40.58
7	A	3102	2947	48.33
8	A	3061	2909	51.51
9	A	3059	2906	18.50
10	A	3058	2905	23.40
11	A	3056	2903	24.49
12	A	3041	2890	10.42
13	A	3040	2889	21.32
14	A	1647	1565	29.17
15	A	1518	1443	1.62
16	A	1504	1429	13.40
17	A	1500	1425	3.98
18	A	1498	1423	1.10
19	A	1491	1416	0.44
20	A	1436	1364	4.33
21	A	1396	1327	2.22
22	A	1395	1326	1.07
23	A	1392	1323	4.54
24	A	1378	1310	0.35
25	A	1371	1303	1.52
26	A	1338	1272	0.55
27	A	1314	1249	0.87
28	A	1299	1234	2.33
29	A	1297	1232	1.64
30	A	1240	1178	4.52
31	A	1213	1152	1.68
32	A	1156	1098	5.42
33	A	1144	1087	5.75
34	A	1112	1056	1.94
35	A	1085	1031	0.25
36	A	1069	1015	4.67
37	A	1058	1005	0.40
38	A	997	948	1.59
39	A	958	911	60.92
40	A	926	879	67.61
41	A	903	858	6.74
42	A	887	843	37.72
43	A	865	822	0.57
44	A	801	761	2.74
45	A	795	756	0.27
46	A	552	525	1.12
47	A	462	439	1.45
48	A	444	422	2.48
49	A	401	381	0.09
50	A	345	328	14.24
51	A	335	318	2.67
52	A	262	249	31.46
53	A	227	216	4.67
54	A	161	153	0.44

Unscaled Zero Point Vibrational Energy (zpe) 41585.1 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 39514.2 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 MP2/6-311G**

A	B	C
0.14252	0.07374	0.05362

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.875	0.012	0.294
C2	1.178	-1.250	-0.222
C3	-0.304	-1.262	0.164
C4	-1.028	-0.012	-0.333
C5	-0.320	1.248	0.181
C6	1.161	1.271	-0.209
N7	-2.447	-0.103	0.028
H8	2.927	0.021	-0.014
H9	1.860	0.007	1.393
H10	1.263	-1.285	-1.317
H11	1.676	-2.147	0.165
H12	-0.812	-2.148	-0.230
H13	-0.391	-1.298	1.261
H14	-0.977	-0.007	-1.432
H15	-0.411	1.268	1.278
H16	-0.835	2.140	-0.200
H17	1.646	2.171	0.186
H18	1.244	1.317	-1.303
H19	-2.922	0.741	-0.282
H20	-2.515	-0.097	1.044

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		1.5316	2.5271	2.9697	2.5214	1.5313	4.3310	1.0962	1.0988	2.1568	2.1723	3.4872	2.7904	3.3330	2.7870	3.4802	2.1736	2.1566	4.8862	4.4546
C2	1.5316		1.5316	2.5325	2.9412	2.5213	3.8103	2.1717	2.1570	1.0987	1.0960	2.1834	2.1599	2.7664	3.3341	3.9428	3.4774	2.7861	4.5592	4.0710
C3	2.5271	1.5316		1.5279	2.5104	2.9500	2.4400	3.4804	2.7930	2.1562	2.1685	1.0951	1.1009	2.1391	2.7661	3.4623	3.9485	3.3465	3.3273	2.6497
C4	2.9697	2.5325	1.5279		1.5342	2.5409	1.4665	3.9677	3.3644	2.7994	3.4810	2.1495	2.1449	1.1001	2.1477	2.1644	3.4911	2.8052	2.0393	2.0280
C5	2.5214	2.9412	2.5104	1.5342		1.5324	2.5243	3.4765	2.7862	3.3415	3.9386	3.4564	2.7669	2.1466	1.1004	1.0979	2.1722	2.1575	2.6914	2.7149
C6	1.5313	2.5213	2.9500	2.5409	1.5324		3.8683	2.1716	2.1565	2.7873	3.4764	3.9478	3.3424	2.7751	2.1638	2.1774	1.0961	1.0988	4.1189	4.1179
N7	4.3310	3.8103	2.4400	1.4665	2.5243	3.8683		5.3749	4.5193	4.1187	4.6035	2.6307	2.6787	2.0735	2.7544	2.7713	4.6851	4.1722	1.0177	1.0183
H8	1.0962	2.1717	3.4804	3.9677	3.4765	2.1716	5.3749		1.7654	2.4841	2.5092	4.3277	3.7912	4.1530	3.7898	4.3213	2.5106	2.4846	5.8994	5.5448
H9	1.0988	2.1570	2.7930	3.3644	2.7862	2.1565	4.5193	1.7654		3.0605	2.4861	3.7971	2.6053	4.0032	2.6003	3.7884	2.4873	3.0602	5.1204	4.3903
H10	2.1568	1.0987	2.1562	2.7994	3.3415	2.7873	4.1187	2.4841	3.0605		1.7633	2.4962	3.0631	2.5810	4.0061	4.1681	3.7881	2.6014	4.7636	4.6104
H11	2.1723	1.0960	2.1685	3.4810	3.9386	3.4764	4.6035	2.5092	2.4861	1.7633		2.5190	2.4891	3.7636	4.1540	4.9813	4.3184	3.7866	5.4486	4.7477
H12	3.4872	2.1834	1.0951	2.1495	3.4564	3.9478	2.6307	4.3277	3.7971	2.4962	2.5190		1.7676	2.4607	3.7556	4.2880	4.9873	4.1692	3.5786	2.9550
H13	2.7904	2.1599	1.1009	2.1449	2.7669	3.3424	2.6787	3.7912	2.6053	3.0631	2.4891	1.7676		3.0434	2.5662	3.7621	4.1645	4.0109	3.5987	2.4500
H14	3.3330	2.7664	2.1391	1.1001	2.1466	2.7751	2.0735	4.1530	4.0032	2.5810	3.7636	2.4607	3.0434		3.0473	2.4787	3.7739	2.5883	2.3805	2.9157
H15	2.7870	3.3341	2.7661	2.1477	1.1004	2.1638	2.7544	3.7898	2.6003	4.0061	4.1540	3.7556	2.5662	3.0473		1.7678	2.4979	3.0664	3.0030	2.5189
H16	3.4802	3.9428	3.4623	2.1644	1.0979	2.1774	2.7713	4.3213	3.7884	4.1681	4.9813	4.2880	3.7621	2.4787	1.7678		2.5114	2.4930	2.5139	3.0615
H17	2.1736	3.4774	3.9485	3.4911	2.1722	1.0961	4.6851	2.5106	2.4873	3.7881	4.3184	4.9873	4.1645	3.7739	2.4979	2.5114		1.7639	4.8101	4.8162
H18	2.1566	2.7861	3.3465	2.8052	2.1575	1.0988	4.1722	2.4846	3.0602	2.6014	3.7866	4.1692	4.0109	2.5883	3.0664	2.4930	1.7639		4.3280	4.6514
H19	4.8862	4.5592	3.3273	2.0393	2.6914	4.1189	1.0177	5.8994	5.1204	4.7636	5.4486	3.5786	3.5987	2.3805	3.0030	2.5139	4.8101	4.3280		1.6206
H20	4.4546	4.0710	2.6497	2.0280	2.7149	4.1179	1.0183	5.5448	4.3903	4.6104	4.7477	2.9550	2.4500	2.9157	2.5189	3.0615	4.8162	4.6514	1.6206

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.177	C1	C2	H10	109.064
C1	C2	H11	110.433	C1	C6	C5	110.768
C1	C6	H17	110.542	C1	C6	H18	109.053
C2	C1	C6	110.805	C2	C1	H8	110.371
C2	C1	H9	109.070	C2	C3	C4	111.735
C2	C3	H12	111.363	C2	C3	H13	109.170
C3	C2	H10	109.009	C3	C2	H11	110.126
C3	C4	C5	110.141	C3	C4	N7	109.134
C3	C4	H14	107.861	C4	C3	H12	108.950
C4	C3	H13	108.268	C4	C5	C6	111.907
C4	C5	H15	108.082	C4	C5	H16	109.520
C4	N7	H19	109.014	C4	N7	H20	108.047
C5	C4	N7	114.527	C5	C4	H14	108.018
C5	C6	H17	110.366	C5	C6	H18	109.056
C6	C1	H8	110.378	C6	C1	H9	109.047
C6	C5	H15	109.453	C6	C5	H16	110.667
N7	C4	H14	106.910	H8	C1	H9	107.076
H10	C2	H11	106.920	H12	C3	H13	107.204
H15	C5	H16	107.057	H17	C6	H18	106.960
H19	N7	H20	105.497

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)