CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-290.358941
Energy at 298.15K	-290.375468
HF Energy	-289.252510
Nuclear repulsion energy	328.610524

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3566	3412	0.83
2	A	3483	3332	2.21
3	A	3122	2987	43.51
4	A	3114	2979	56.45
5	A	3108	2974	35.18
6	A	3107	2973	49.19
7	A	3093	2959	54.03
8	A	3054	2921	44.43
9	A	3052	2919	15.60
10	A	3051	2919	26.21
11	A	3045	2913	45.34
12	A	3035	2904	11.73
13	A	3034	2903	9.37
14	A	1667	1595	21.20
15	A	1508	1443	1.42
16	A	1492	1427	8.13
17	A	1489	1425	4.01
18	A	1486	1421	1.67
19	A	1479	1415	0.03
20	A	1447	1384	4.63
21	A	1407	1346	4.69
22	A	1403	1342	0.69
23	A	1400	1340	2.13
24	A	1383	1323	0.97
25	A	1374	1314	4.41
26	A	1340	1282	1.08
27	A	1311	1254	0.93
28	A	1294	1238	0.72
29	A	1293	1237	3.46
30	A	1240	1187	7.12
31	A	1218	1165	2.07
32	A	1164	1114	4.64
33	A	1154	1104	9.00
34	A	1111	1063	2.11
35	A	1082	1035	0.90
36	A	1070	1024	3.99
37	A	1060	1014	0.72
38	A	1002	959	1.60
39	A	977	935	100.64
40	A	936	895	27.39
41	A	908	869	6.04
42	A	893	854	10.10
43	A	869	831	0.82
44	A	803	768	1.84
45	A	800	765	0.13
46	A	555	531	1.14
47	A	464	444	1.30
48	A	452	432	1.81
49	A	408	390	0.09
50	A	348	333	15.23
51	A	337	322	1.39
52	A	277	265	29.59
53	A	230	220	2.99
54	A	161	154	0.35

Unscaled Zero Point Vibrational Energy (zpe) 41575.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39775.0 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 CCD/cc-pVDZ

A	B	C
0.14077	0.07304	0.05305

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	0.016	0.293
C2	1.187	-1.256	-0.219
C3	-0.303	-1.271	0.163
C4	-1.035	-0.015	-0.332
C5	-0.326	1.254	0.178
C6	1.163	1.279	-0.207
N7	-2.457	-0.110	0.031
H8	2.944	0.028	-0.023
H9	1.881	0.012	1.402
H10	1.279	-1.301	-1.323
H11	1.691	-2.157	0.177
H12	-0.809	-2.167	-0.240
H13	-0.396	-1.320	1.268
H14	-0.989	-0.011	-1.442
H15	-0.422	1.287	1.284
H16	-0.843	2.152	-0.213
H17	1.648	2.187	0.196
H18	1.252	1.335	-1.311
H19	-2.929	0.741	-0.290
H20	-2.521	-0.063	1.054

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		1.5383	2.5409	2.9858	2.5360	1.5381	4.3510	1.1058	1.1091	2.1708	2.1847	3.5071	2.8173	3.3557	2.8130	3.5007	2.1860	2.1709	4.9024	4.4712
C2	1.5383		1.5378	2.5477	2.9578	2.5354	3.8282	2.1846	2.1717	1.1089	1.1056	2.1938	2.1735	2.7886	3.3634	3.9669	3.4987	2.8127	4.5755	4.0980
C3	2.5409	1.5378		1.5361	2.5257	2.9649	2.4511	3.5015	2.8197	2.1706	2.1812	1.1045	1.1108	2.1522	2.7957	3.4864	3.9711	3.3739	3.3396	2.6788
C4	2.9858	2.5477	1.5361		1.5412	2.5542	1.4705	3.9912	3.3934	2.8270	3.5038	2.1650	2.1616	1.1102	2.1646	2.1795	3.5118	2.8309	2.0397	2.0324
C5	2.5360	2.9578	2.5257	1.5412		1.5384	2.5346	3.4980	2.8134	3.3705	3.9627	3.4799	2.7964	2.1595	1.1106	1.1075	2.1840	2.1715	2.6942	2.7054
C6	1.5381	2.5354	2.9649	2.5542	1.5384		3.8848	2.1842	2.1710	2.8136	3.4977	3.9702	3.3712	2.7960	2.1760	2.1874	1.1057	1.1090	4.1283	4.1187
N7	4.3510	3.8282	2.4511	1.4705	2.5346	3.8848		5.4028	4.5517	4.1487	4.6276	2.6494	2.6912	2.0818	2.7688	2.7901	4.7075	4.2008	1.0247	1.0260
H8	1.1058	2.1846	3.5015	3.9912	3.4980	2.1842	5.4028		1.7777	2.4951	2.5266	4.3524	3.8264	4.1802	3.8234	4.3457	2.5275	2.4959	5.9220	5.5706
H9	1.1091	2.1717	2.8197	3.3934	2.8134	2.1710	4.5517	1.7777		3.0841	2.4975	3.8311	2.6416	4.0401	2.6351	3.8226	2.4986	3.0839	5.1515	4.4169
H10	2.1708	1.1089	2.1706	2.8270	3.3705	2.8136	4.1487	2.4951	3.0841		1.7758	2.5065	3.0863	2.6115	4.0481	4.2024	3.8225	2.6362	4.7903	4.6503
H11	2.1847	1.1056	2.1812	3.5038	3.9627	3.4977	4.6276	2.5266	2.4975	1.7758		2.5341	2.4994	3.7950	4.1887	5.0139	4.3444	3.8214	5.4734	4.7846
H12	3.5071	2.1938	1.1045	2.1650	3.4799	3.9702	2.6494	4.3524	3.8311	2.5065	2.5341		1.7785	2.4741	3.7946	4.3191	5.0183	4.2019	3.5988	3.0052
H13	2.8173	2.1735	1.1108	2.1616	2.7964	3.3712	2.6912	3.8264	2.6416	3.0863	2.4994	1.7785		3.0672	2.6068	3.8014	4.1990	4.0523	3.6183	2.4781
H14	3.3557	2.7886	2.1522	1.1102	2.1595	2.7960	2.0818	4.1802	4.0401	2.6115	3.7950	2.4741	3.0672		3.0717	2.4922	3.8036	2.6171	2.3784	2.9287
H15	2.8130	3.3634	2.7957	2.1646	1.1106	2.1760	2.7688	3.8234	2.6351	4.0481	4.1887	3.7946	2.6068	3.0717		1.7801	2.5059	3.0885	3.0110	2.5067
H16	3.5007	3.9669	3.4864	2.1795	1.1075	2.1874	2.7901	4.3457	3.8226	4.2024	5.0139	4.3191	3.8014	2.4922	1.7801		2.5247	2.5022	2.5203	3.0544
H17	2.1860	3.4987	3.9711	3.5118	2.1840	1.1057	4.7075	2.5275	2.4986	3.8225	4.3444	5.0183	4.1990	3.8036	2.5059	2.5247		1.7762	4.8253	4.8150
H18	2.1709	2.8127	3.3739	2.8309	2.1715	1.1090	4.2008	2.4959	3.0839	2.6362	3.8214	4.2019	4.0523	2.6171	3.0885	2.5022	1.7762		4.3448	4.6673
H19	4.9024	4.5755	3.3396	2.0397	2.6942	4.1283	1.0247	5.9220	5.1515	4.7903	5.4734	3.5988	3.6183	2.3784	3.0110	2.5203	4.8253	4.3448		1.6183
H20	4.4712	4.0980	2.6788	2.0324	2.7054	4.1187	1.0260	5.5706	4.4169	4.6503	4.7846	3.0052	2.4781	2.9287	2.5067	3.0544	4.8150	4.6673	1.6183

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.382	C1	C2	H10	109.098
C1	C2	H11	110.370	C1	C6	C5	111.038
C1	C6	H17	110.486	C1	C6	H18	109.116
C2	C1	C6	111.006	C2	C1	H8	110.355
C2	C1	H9	109.158	C2	C3	C4	111.952
C2	C3	H12	111.190	C2	C3	H13	109.232
C3	C2	H10	109.114	C3	C2	H11	110.125
C3	C4	C5	110.324	C3	C4	N7	109.208
C3	C4	H14	107.757	C4	C3	H12	109.058
C4	C3	H13	108.438	C4	C5	C6	112.073
C4	C5	H15	108.333	C4	C5	H16	109.660
C4	N7	H19	108.337	C4	N7	H20	107.669
C5	C4	N7	114.593	C5	C4	H14	107.965
C5	C6	H17	110.303	C5	C6	H18	109.140
C6	C1	H8	110.336	C6	C1	H9	109.117
C6	C5	H15	109.397	C6	C5	H16	110.467
N7	C4	H14	106.717	H8	C1	H9	106.761
H10	C2	H11	106.622	H12	C3	H13	106.802
H15	C5	H16	106.744	H17	C6	H18	106.641
H19	N7	H20	104.211

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: CCD/cc-pVDZ

States and conformations

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All results from a given calculation for C6H13N (cyclohexanamine)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)