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	-290.522476
Energy at 298.15K	-290.538961
HF Energy	-289.303485
Nuclear repulsion energy	330.873712

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	3604	3419	0.12
2	A	3511	3330	0.92
3	A	3135	2974	53.04
4	A	3130	2969	38.51
5	A	3124	2964	30.45
6	A	3121	2961	40.24
7	A	3108	2949	47.86
8	A	3068	2910	50.80
9	A	3065	2907	18.30
10	A	3064	2906	23.12
11	A	3061	2904	26.02
12	A	3047	2891	9.93
13	A	3046	2890	20.89
14	A	1649	1564	29.57
15	A	1518	1440	1.70
16	A	1504	1426	13.78
17	A	1500	1422	4.22
18	A	1498	1421	1.19
19	A	1490	1414	0.46
20	A	1437	1364	4.46
21	A	1398	1327	2.20
22	A	1397	1325	0.77
23	A	1394	1323	4.85
24	A	1380	1309	0.32
25	A	1372	1302	1.45
26	A	1340	1271	0.57
27	A	1315	1248	0.81
28	A	1300	1233	2.02
29	A	1298	1231	1.90
30	A	1242	1178	4.48
31	A	1214	1152	1.54
32	A	1159	1100	5.47
33	A	1148	1089	5.68
34	A	1114	1056	2.07
35	A	1087	1031	0.26
36	A	1071	1016	4.42
37	A	1061	1007	0.33
38	A	999	948	1.44
39	A	960	911	55.38
40	A	926	878	70.88
41	A	905	858	6.02
42	A	889	843	42.37
43	A	867	823	0.42
44	A	803	762	2.89
45	A	797	756	0.25
46	A	554	525	1.14
47	A	463	439	1.43
48	A	445	422	2.51
49	A	402	381	0.09
50	A	346	328	14.11
51	A	336	319	2.81
52	A	262	249	31.37
53	A	228	216	4.90
54	A	162	153	0.44

Unscaled Zero Point Vibrational Energy (zpe) 41656.7 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 39515.5 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=FULL/6-311G**

A	B	C
0.14290	0.07392	0.05376

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	1.872	0.013	0.294
C2	1.177	-1.248	-0.222
C3	-0.303	-1.260	0.164
C4	-1.027	-0.012	-0.332
C5	-0.320	1.246	0.181
C6	1.160	1.269	-0.208
N7	-2.444	-0.103	0.027
H8	2.924	0.021	-0.013
H9	1.857	0.007	1.392
H10	1.261	-1.282	-1.316
H11	1.675	-2.145	0.163
H12	-0.811	-2.146	-0.229
H13	-0.390	-1.296	1.261
H14	-0.974	-0.007	-1.430
H15	-0.410	1.265	1.277
H16	-0.835	2.138	-0.199
H17	1.644	2.169	0.185
H18	1.242	1.314	-1.303
H19	-2.920	0.740	-0.282
H20	-2.513	-0.099	1.042

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		1.5294	2.5234	2.9656	2.5176	1.5292	4.3253	1.0957	1.0984	2.1544	2.1703	3.4833	2.7863	3.3278	2.7828	3.4763	2.1716	2.1542	4.8812	4.4500
C2	1.5294		1.5294	2.5290	2.9369	2.5176	3.8053	2.1697	2.1546	1.0982	1.0955	2.1814	2.1575	2.7621	3.3292	3.9384	3.4736	2.7819	4.5545	4.0664
C3	2.5234	1.5294		1.5258	2.5067	2.9456	2.4372	3.4765	2.7889	2.1538	2.1665	1.0946	1.1004	2.1365	2.7619	3.4583	3.9441	3.3414	3.3243	2.6466
C4	2.9656	2.5290	1.5258		1.5320	2.5373	1.4645	3.9635	3.3597	2.7955	3.4773	2.1474	2.1425	1.0997	2.1453	2.1624	3.4874	2.8011	2.0380	2.0264
C5	2.5176	2.9369	2.5067	1.5320		1.5301	2.5210	3.4726	2.7820	3.3367	3.9342	3.4524	2.7627	2.1440	1.0999	1.0974	2.1703	2.1551	2.6895	2.7134
C6	1.5292	2.5176	2.9456	2.5373	1.5301		3.8630	2.1696	2.1541	2.7832	3.4726	3.9433	3.3375	2.7706	2.1614	2.1754	1.0956	1.0983	4.1147	4.1142
N7	4.3253	3.8053	2.4372	1.4645	2.5210	3.8630		5.3690	4.5131	4.1132	4.5986	2.6277	2.6761	2.0719	2.7514	2.7677	4.6798	4.1662	1.0170	1.0176
H8	1.0957	2.1697	3.4765	3.9635	3.4726	2.1696	5.3690		1.7644	2.4823	2.5068	4.3238	3.7866	4.1478	3.7851	4.3174	2.5082	2.4829	5.8942	5.5398
H9	1.0984	2.1546	2.7889	3.3597	2.7820	2.1541	4.5131	1.7644		3.0579	2.4844	3.7925	2.6005	3.9977	2.5952	3.7837	2.4856	3.0576	5.1148	4.3853
H10	2.1544	1.0982	2.1538	2.7955	3.3367	2.7832	4.1132	2.4823	3.0579		1.7623	2.4944	3.0605	2.5759	4.0009	4.1634	3.7834	2.5962	4.7582	4.6051
H11	2.1703	1.0955	2.1665	3.4773	3.9342	3.4726	4.5986	2.5068	2.4844	1.7623		2.5167	2.4873	3.7588	4.1491	4.9767	4.3145	3.7819	5.4438	4.7430
H12	3.4833	2.1814	1.0946	2.1474	3.4524	3.9433	2.6277	4.3238	3.7925	2.4944	2.5167		1.7666	2.4588	3.7508	4.2840	4.9827	4.1641	3.5752	2.9505
H13	2.7863	2.1575	1.1004	2.1425	2.7627	3.3375	2.6761	3.7866	2.6005	3.0605	2.4873	1.7666		3.0406	2.5612	3.7574	4.1598	4.0056	3.5957	2.4471
H14	3.3278	2.7621	2.1365	1.0997	2.1440	2.7706	2.0719	4.1478	3.9977	2.5759	3.7588	2.4588	3.0406		3.0445	2.4768	3.7689	2.5828	2.3797	2.9141
H15	2.7828	3.3292	2.7619	2.1453	1.0999	2.1614	2.7514	3.7851	2.5952	4.0009	4.1491	3.7508	2.5612	3.0445		1.7668	2.4962	3.0638	3.0015	2.5178
H16	3.4763	3.9384	3.4583	2.1624	1.0974	2.1754	2.7677	4.3174	3.7837	4.1634	4.9767	4.2840	3.7574	2.4768	1.7668		2.5089	2.4913	2.5116	3.0595
H17	2.1716	3.4736	3.9441	3.4874	2.1703	1.0956	4.6798	2.5082	2.4856	3.7834	4.3145	4.9827	4.1598	3.7689	2.4962	2.5089		1.7629	4.8058	4.8131
H18	2.1542	2.7819	3.3414	2.8011	2.1551	1.0983	4.1662	2.4829	3.0576	2.5962	3.7819	4.1641	4.0056	2.5828	3.0638	2.4913	1.7629		4.3231	4.6469
H19	4.8812	4.5545	3.3243	2.0380	2.6895	4.1147	1.0170	5.8942	5.1148	4.7582	5.4438	3.5752	3.5957	2.3797	3.0015	2.5116	4.8058	4.3231		1.6202
H20	4.4500	4.0664	2.6466	2.0264	2.7134	4.1142	1.0176	5.5398	4.3853	4.6051	4.7430	2.9505	2.4471	2.9141	2.5178	3.0595	4.8131	4.6469	1.6202

picture of cyclohexanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.170	C1	C2	H10	109.050
C1	C2	H11	110.458	C1	C6	C5	110.760
C1	C6	H17	110.566	C1	C6	H18	109.038
C2	C1	C6	110.798	C2	C1	H8	110.395
C2	C1	H9	109.058	C2	C3	C4	111.743
C2	C3	H12	111.389	C2	C3	H13	109.161
C3	C2	H10	108.998	C3	C2	H11	110.152
C3	C4	C5	110.123	C3	C4	N7	109.163
C3	C4	H14	107.828	C4	C3	H12	108.960
C4	C3	H13	108.250	C4	C5	C6	111.909
C4	C5	H15	108.068	C4	C5	H16	109.536
C4	N7	H19	109.094	C4	N7	H20	108.100
C5	C4	N7	114.537	C5	C4	H14	107.990
C5	C6	H17	110.393	C5	C6	H18	109.045
C6	C1	H8	110.403	C6	C1	H9	109.036
C6	C5	H15	109.445	C6	C5	H16	110.690
N7	C4	H14	106.947	H8	C1	H9	107.057
H10	C2	H11	106.900	H12	C3	H13	107.184
H15	C5	H16	107.037	H17	C6	H18	106.940
H19	N7	H20	105.562

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)