CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-290.512239
Energy at 298.15K	-290.528822
HF Energy	-289.267100
Nuclear repulsion energy	332.391370

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3415	0.80
2	A	3537	3324	0.00
3	A	3167	2977	51.12
4	A	3163	2973	14.90
5	A	3157	2967	21.54
6	A	3154	2964	27.81
7	A	3141	2953	33.81
8	A	3101	2915	26.66
9	A	3099	2913	17.21
10	A	3099	2913	17.93
11	A	3092	2906	33.79
12	A	3082	2897	12.32
13	A	3079	2894	7.02
14	A	1679	1578	28.09
15	A	1540	1448	1.51
16	A	1526	1434	12.70
17	A	1522	1430	3.58
18	A	1519	1428	0.64
19	A	1512	1421	0.23
20	A	1447	1360	4.30
21	A	1411	1326	1.12
22	A	1408	1323	5.07
23	A	1406	1322	1.00
24	A	1390	1306	0.25
25	A	1384	1300	1.24
26	A	1352	1271	0.54
27	A	1325	1245	0.76
28	A	1313	1234	1.51
29	A	1311	1232	3.04
30	A	1250	1175	4.80
31	A	1223	1149	1.68
32	A	1172	1101	5.76
33	A	1160	1090	5.14
34	A	1121	1054	1.79
35	A	1097	1031	0.15
36	A	1082	1017	3.93
37	A	1072	1008	0.06
38	A	1013	952	1.68
39	A	970	912	37.68
40	A	937	881	73.82
41	A	919	864	8.11
42	A	900	846	53.08
43	A	881	828	1.19
44	A	816	767	3.57
45	A	813	764	0.39
46	A	561	527	1.41
47	A	471	442	0.83
48	A	454	427	2.04
49	A	410	386	0.11
50	A	349	328	7.23
51	A	345	324	7.59
52	A	276	260	31.33
53	A	235	221	5.70
54	A	167	157	0.35

Unscaled Zero Point Vibrational Energy (zpe) 42120.1 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 39588.7 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/6-31G(2df,p)

A	B	C
0.14425	0.07464	0.05435

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.862	0.012	0.295
C2	1.170	-1.242	-0.224
C3	-0.302	-1.252	0.168
C4	-1.019	-0.010	-0.333
C5	-0.317	1.240	0.187
C6	1.154	1.261	-0.212
N7	-2.431	-0.103	0.023
H8	2.911	0.020	-0.007
H9	1.844	0.007	1.388
H10	1.251	-1.273	-1.314
H11	1.666	-2.137	0.155
H12	-0.809	-2.137	-0.219
H13	-0.387	-1.285	1.260
H14	-0.964	-0.005	-1.427
H15	-0.401	1.253	1.279
H16	-0.830	2.131	-0.184
H17	1.639	2.160	0.172
H18	1.230	1.301	-1.303
H19	-2.910	0.737	-0.283
H20	-2.507	-0.099	1.035

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		1.5232	2.5092	2.9484	2.5030	1.5229	4.3033	1.0914	1.0936	2.1474	2.1621	3.4662	2.7696	3.3094	2.7622	3.4592	2.1635	2.1477	4.8607	4.4326
C2	1.5232		1.5230	2.5139	2.9219	2.5031	3.7849	2.1611	2.1483	1.0935	1.0914	2.1717	2.1511	2.7446	3.3095	3.9212	3.4571	2.7628	4.5345	4.0512
C3	2.5092	1.5230		1.5193	2.4924	2.9294	2.4240	3.4598	2.7718	2.1470	2.1577	1.0906	1.0956	2.1305	2.7429	3.4421	3.9259	3.3212	3.3109	2.6356
C4	2.9484	2.5139	1.5193		1.5250	2.5201	1.4596	3.9433	3.3409	2.7771	3.4599	2.1401	2.1355	1.0955	2.1389	2.1540	3.4682	2.7783	2.0335	2.0234
C5	2.5030	2.9219	2.4924	1.5250		1.5237	2.5108	3.4557	2.7628	3.3204	3.9159	3.4366	2.7444	2.1384	1.0952	1.0932	2.1612	2.1483	2.6828	2.7038
C6	1.5229	2.5031	2.9294	2.5201	1.5237		3.8433	2.1611	2.1475	2.7648	3.4560	3.9241	3.3203	2.7502	2.1542	2.1664	1.0915	1.0936	4.0976	4.0997
N7	4.3033	3.7849	2.4240	1.4596	2.5108	3.8433		5.3436	4.4899	4.0889	4.5762	2.6126	2.6654	2.0649	2.7460	2.7563	4.6598	4.1399	1.0145	1.0151
H8	1.0914	2.1611	3.4598	3.9433	3.4557	2.1611	5.3436		1.7559	2.4766	2.4952	4.3050	3.7660	4.1273	3.7606	4.2992	2.4962	2.4788	5.8709	5.5184
H9	1.0936	2.1483	2.7718	3.3409	2.7628	2.1475	4.4899	1.7559		3.0484	2.4797	3.7713	2.5820	3.9769	2.5705	3.7599	2.4816	3.0483	5.0920	4.3672
H10	2.1474	1.0935	2.1470	2.7771	3.3204	2.7648	4.0889	2.4766	3.0484		1.7542	2.4881	3.0511	2.5557	3.9793	4.1464	3.7608	2.5739	4.7347	4.5853
H11	2.1621	1.0914	2.1577	3.4599	3.9159	3.4560	4.5762	2.4952	2.4797	1.7542		2.5034	2.4822	3.7376	4.1267	4.9557	4.2972	3.7595	5.4212	4.7270
H12	3.4662	2.1717	1.0906	2.1401	3.4366	3.9241	2.6126	4.3050	3.7713	2.4881	2.5034		1.7582	2.4553	3.7290	4.2676	4.9609	4.1414	3.5604	2.9346
H13	2.7696	2.1511	1.0956	2.1355	2.7444	3.3203	2.6654	3.7660	2.5820	3.0511	2.4822	1.7582		3.0315	2.5387	3.7347	4.1423	3.9837	3.5823	2.4396
H14	3.3094	2.7446	2.1305	1.0955	2.1384	2.7502	2.0649	4.1273	3.9769	2.5557	3.7376	2.4553	3.0315		3.0365	2.4740	3.7442	2.5568	2.3752	2.9070
H15	2.7622	3.3095	2.7429	2.1389	1.0952	2.1542	2.7460	3.7606	2.5705	3.9793	4.1267	3.7290	2.5387	3.0365		1.7590	2.4918	3.0540	2.9999	2.5146
H16	3.4592	3.9212	3.4421	2.1540	1.0932	2.1664	2.7563	4.2992	3.7599	4.1464	4.9557	4.2676	3.7347	2.4740	1.7590		2.4949	2.4870	2.5049	3.0445
H17	2.1635	3.4571	3.9259	3.4682	2.1612	1.0915	4.6598	2.4962	2.4816	3.7608	4.2972	4.9609	4.1423	3.7442	2.4918	2.4949		1.7546	4.7875	4.7998
H18	2.1477	2.7628	3.3212	2.7783	2.1483	1.0936	4.1399	2.4788	3.0483	2.5739	3.7595	4.1414	3.9837	2.5568	3.0540	2.4870	1.7546		4.3007	4.6254
H19	4.8607	4.5345	3.3109	2.0335	2.6828	4.0976	1.0145	5.8709	5.0920	4.7347	5.4212	3.5604	3.5823	2.3752	2.9999	2.5049	4.7875	4.3007		1.6123
H20	4.4326	4.0512	2.6356	2.0234	2.7038	4.0997	1.0151	5.5184	4.3672	4.5853	4.7270	2.9346	2.4396	2.9070	2.5146	3.0445	4.7998	4.6254	1.6123

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.917	C1	C2	H10	109.200
C1	C2	H11	110.481	C1	C6	C5	110.484
C1	C6	H17	110.604	C1	C6	H18	109.229
C2	C1	C6	110.519	C2	C1	H8	110.399
C2	C1	H9	109.263	C2	C3	C4	111.445
C2	C3	H12	111.315	C2	C3	H13	109.380
C3	C2	H10	109.180	C3	C2	H11	110.147
C3	C4	C5	109.915	C3	C4	N7	108.907
C3	C4	H14	108.039	C4	C3	H12	109.070
C4	C3	H13	108.422	C4	C5	C6	111.504
C4	C5	H15	108.319	C4	C5	H16	109.608
C4	N7	H19	109.238	C4	N7	H20	108.359
C5	C4	N7	114.528	C5	C4	H14	108.258
C5	C6	H17	110.374	C5	C6	H18	109.230
C6	C1	H8	110.417	C6	C1	H9	109.218
C6	C5	H15	109.602	C6	C5	H16	110.684
N7	C4	H14	106.972	H8	C1	H9	106.944
H10	C2	H11	106.814	H12	C3	H13	107.070
H15	C5	H16	106.992	H17	C6	H18	106.835
H19	N7	H20	105.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (cyclohexanamine)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₃N (cyclohexanamine)