CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-290.420269
Energy at 298.15K	-290.436780
HF Energy	-289.282795
Nuclear repulsion energy	330.840977

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3425	0.12
2	A	3519	3333	1.65
3	A	3135	2969	47.82
4	A	3128	2962	50.65
5	A	3121	2956	29.53
6	A	3118	2953	40.89
7	A	3105	2941	50.41
8	A	3067	2905	57.74
9	A	3064	2902	16.31
10	A	3063	2901	24.61
11	A	3062	2900	17.59
12	A	3047	2886	13.59
13	A	3046	2884	22.84
14	A	1733	1641	40.17
15	A	1546	1464	2.44
16	A	1533	1452	18.31
17	A	1526	1445	7.18
18	A	1524	1443	2.08
19	A	1517	1437	1.13
20	A	1455	1378	4.10
21	A	1409	1334	1.94
22	A	1406	1331	1.79
23	A	1403	1328	4.87
24	A	1391	1318	0.75
25	A	1385	1311	0.31
26	A	1354	1282	0.57
27	A	1331	1260	1.40
28	A	1312	1243	2.59
29	A	1310	1241	2.00
30	A	1252	1185	3.58
31	A	1226	1161	2.12
32	A	1165	1104	4.36
33	A	1155	1094	7.34
34	A	1120	1061	1.75
35	A	1096	1038	0.53
36	A	1078	1021	6.60
37	A	1066	1010	0.76
38	A	1004	951	3.45
39	A	968	917	85.03
40	A	936	886	77.62
41	A	911	863	8.58
42	A	898	850	32.21
43	A	871	825	2.10
44	A	805	763	2.45
45	A	801	759	0.34
46	A	561	531	1.53
47	A	468	443	1.08
48	A	451	428	2.56
49	A	408	386	0.09
50	A	348	329	13.74
51	A	339	321	1.91
52	A	258	244	36.08
53	A	231	219	8.88
54	A	164	155	0.37

Unscaled Zero Point Vibrational Energy (zpe) 41901.1 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 39684.6 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=FULL/6-311G*

A	B	C
0.14292	0.07387	0.05371

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.873	0.010	0.290
C2	1.175	-1.250	-0.220
C3	-0.305	-1.260	0.163
C4	-1.027	-0.010	-0.328
C5	-0.317	1.248	0.181
C6	1.162	1.268	-0.207
N7	-2.443	-0.101	0.031
H8	2.923	0.017	-0.024
H9	1.874	0.005	1.388
H10	1.264	-1.294	-1.313
H11	1.671	-2.146	0.169
H12	-0.815	-2.142	-0.237
H13	-0.397	-1.309	1.258
H14	-0.983	-0.005	-1.427
H15	-0.412	1.276	1.276
H16	-0.830	2.139	-0.203
H17	1.648	2.166	0.190
H18	1.248	1.323	-1.300
H19	-2.935	0.715	-0.318
H20	-2.526	-0.081	1.043

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		1.5282	2.5243	2.9655	2.5181	1.5280	4.3253	1.0957	1.0979	2.1547	2.1688	3.4834	2.7981	3.3326	2.7920	3.4760	2.1700	2.1547	4.8978	4.4639
C2	1.5282		1.5282	2.5291	2.9366	2.5176	3.8040	2.1678	2.1561	1.0978	1.0955	2.1804	2.1581	2.7678	3.3370	3.9373	3.4727	2.7910	4.5565	4.0811
C3	2.5243	1.5282		1.5245	2.5076	2.9455	2.4356	3.4760	2.8012	2.1542	2.1650	1.0944	1.1001	2.1354	2.7717	3.4583	3.9433	3.3496	3.3242	2.6641
C4	2.9655	2.5291	1.5245		1.5315	2.5376	1.4636	3.9616	3.3706	2.8049	3.4765	2.1439	2.1445	1.0995	2.1465	2.1616	3.4870	2.8101	2.0414	2.0326
C5	2.5181	2.9366	2.5076	1.5315		1.5290	2.5221	3.4718	2.7932	3.3455	3.9328	3.4511	2.7752	2.1445	1.0996	1.0974	2.1688	2.1559	2.7182	2.7180
C6	1.5280	2.5176	2.9455	2.5376	1.5290		3.8632	2.1676	2.1554	2.7924	3.4717	3.9411	3.3487	2.7767	2.1621	2.1742	1.0956	1.0979	4.1358	4.1207
N7	4.3253	3.8040	2.4356	1.4636	2.5221	3.8632		5.3673	4.5263	4.1197	4.5959	2.6242	2.6739	2.0654	2.7520	2.7698	4.6796	4.1739	1.0148	1.0155
H8	1.0957	2.1678	3.4760	3.9616	3.4718	2.1676	5.3673		1.7593	2.4763	2.5067	4.3216	3.7977	4.1501	3.7940	4.3149	2.5079	2.4774	5.9069	5.5531
H9	1.0979	2.1561	2.8012	3.3706	2.7932	2.1554	4.5263	1.7593		3.0588	2.4803	3.8049	2.6266	4.0107	2.6177	3.7942	2.4816	3.0585	5.1520	4.4140
H10	2.1547	1.0978	2.1542	2.8049	3.3455	2.7924	4.1197	2.4763	3.0588		1.7573	2.4897	3.0609	2.5928	4.0148	4.1717	3.7919	2.6169	4.7603	4.6245
H11	2.1688	1.0955	2.1650	3.4765	3.9328	3.4717	4.5959	2.5067	2.4803	1.7573		2.5186	2.4821	3.7644	4.1559	4.9749	4.3120	3.7905	5.4439	4.7579
H12	3.4834	2.1804	1.0944	2.1439	3.4511	3.9411	2.6242	4.3216	3.8049	2.4897	2.5186		1.7614	2.4510	3.7595	4.2805	4.9803	4.1698	3.5584	2.9684
H13	2.7981	2.1581	1.1001	2.1445	2.7752	3.3487	2.6739	3.7977	2.6266	3.0609	2.4821	1.7614		3.0413	2.5852	3.7691	4.1709	4.0216	3.6086	2.4669
H14	3.3326	2.7678	2.1354	1.0995	2.1445	2.7767	2.0654	4.1501	4.0107	2.5928	3.7644	2.4510	3.0413		3.0454	2.4738	3.7749	2.5995	2.3579	2.9130
H15	2.7920	3.3370	2.7717	2.1465	1.0996	2.1621	2.7520	3.7940	2.6177	4.0148	4.1559	3.7595	2.5852	3.0454		1.7622	2.4925	3.0646	3.0374	2.5233
H16	3.4760	3.9373	3.4583	2.1616	1.0974	2.1742	2.7698	4.3149	3.7942	4.1717	4.9749	4.2805	3.7691	2.4738	1.7622		2.5090	2.4877	2.5441	3.0585
H17	2.1700	3.4727	3.9433	3.4870	2.1688	1.0956	4.6796	2.5079	2.4816	3.7919	4.3120	4.9803	4.1709	3.7749	2.4925	2.5090		1.7579	4.8341	4.8163
H18	2.1547	2.7910	3.3496	2.8101	2.1559	1.0979	4.1739	2.4774	3.0585	2.6169	3.7905	4.1698	4.0216	2.5995	3.0646	2.4877	1.7579		4.3398	4.6585
H19	4.8978	4.5565	3.3242	2.0414	2.7182	4.1358	1.0148	5.9069	5.1520	4.7603	5.4439	3.5584	3.6086	2.3579	3.0374	2.5441	4.8341	4.3398		1.6289
H20	4.4639	4.0811	2.6641	2.0326	2.7180	4.1207	1.0155	5.5531	4.4140	4.6245	4.7579	2.9684	2.4669	2.9130	2.5233	3.0585	4.8163	4.6585	1.6289

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.362	C1	C2	H10	109.178
C1	C2	H11	110.412	C1	C6	C5	110.917
C1	C6	H17	110.527	C1	C6	H18	109.184
C2	C1	C6	110.928	C2	C1	H8	110.321
C2	C1	H9	109.274	C2	C3	C4	111.883
C2	C3	H12	111.417	C2	C3	H13	109.313
C3	C2	H10	109.137	C3	C2	H11	110.120
C3	C4	C5	110.274	C3	C4	N7	109.176
C3	C4	H14	107.836	C4	C3	H12	108.784
C4	C3	H13	108.503	C4	C5	C6	112.016
C4	C5	H15	108.212	C4	C5	H16	109.507
C4	N7	H19	109.578	C4	N7	H20	108.807
C5	C4	N7	114.700	C5	C4	H14	108.062
C5	C6	H17	110.360	C5	C6	H18	109.207
C6	C1	H8	110.325	C6	C1	H9	109.238
C6	C5	H15	109.595	C6	C5	H16	110.673
N7	C4	H14	106.514	H8	C1	H9	106.648
H10	C2	H11	106.497	H12	C3	H13	106.769
H15	C5	H16	106.662	H17	C6	H18	106.533
H19	N7	H20	106.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

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

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)