CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-290.316031
Energy at 298.15K	-290.332611
HF Energy	-289.246473
Nuclear repulsion energy	333.629705

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3314	0.68
2	A	3240	3027	17.26
3	A	3213	3003	32.43
4	A	3181	2973	52.40
5	A	3175	2967	32.19
6	A	3167	2960	37.94
7	A	3161	2954	34.79
8	A	3122	2917	23.49
9	A	3113	2909	39.44
10	A	3112	2907	23.73
11	A	3108	2904	24.62
12	A	3100	2896	30.18
13	A	3091	2888	8.86
14	A	1561	1459	0.75
15	A	1556	1454	5.36
16	A	1554	1452	6.54
17	A	1541	1440	8.43
18	A	1538	1437	1.93
19	A	1534	1433	0.44
20	A	1506	1407	17.47
21	A	1459	1364	7.24
22	A	1433	1339	7.73
23	A	1431	1337	0.75
24	A	1424	1330	0.01
25	A	1406	1314	1.39
26	A	1398	1307	2.91
27	A	1370	1280	0.48
28	A	1341	1253	5.37
29	A	1322	1235	6.50
30	A	1284	1199	6.03
31	A	1236	1155	4.01
32	A	1212	1132	8.25
33	A	1179	1102	22.88
34	A	1152	1076	3.24
35	A	1132	1058	2.22
36	A	1101	1029	4.78
37	A	1024	957	4.82
38	A	1013	947	0.27
39	A	994	929	2.17
40	A	957	895	19.89
41	A	913	854	2.42
42	A	886	827	2.28
43	A	874	816	43.26
44	A	836	781	11.13
45	A	787	736	50.51
46	A	574	536	1.32
47	A	485	454	5.52
48	A	464	434	0.77
49	A	432	404	1.16
50	A	347	324	0.57
51	A	321	300	0.89
52	A	263	245	1.63
53	A	237	222	1.52
54	A	158	147	0.78

Unscaled Zero Point Vibrational Energy (zpe) 42282.1 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 39508.4 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**

A	B	C
0.14500	0.07612	0.05510

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.865	-0.058	0.292
C2	-1.215	1.231	-0.199
C3	0.266	1.260	0.169
C4	0.983	0.003	-0.330
N5	0.341	-1.237	0.118
C6	-1.083	-1.269	-0.215
C7	2.446	-0.021	0.076
H8	-2.906	-0.117	-0.031
H9	-1.868	-0.070	1.386
H10	-1.313	1.288	-1.287
H11	-1.729	2.103	0.209
H12	0.747	2.152	-0.238
H13	0.372	1.307	1.257
H14	0.921	-0.005	-1.424
H15	0.435	-1.288	1.130
H16	-1.505	-2.196	0.175
H17	-1.160	-1.317	-1.304
H18	2.926	-0.921	-0.300
H19	2.536	-0.011	1.163
H20	2.972	0.851	-0.310

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5255	2.5082	2.9154	2.5072	1.5269	4.3160	1.0919	1.0937	2.1472	2.1673	3.4624	2.7927	3.2728	2.7392	2.1704	2.1511	4.9036	4.4864	4.9581
C2	1.5255		1.5265	2.5215	2.9356	2.5035	3.8790	2.1690	2.1524	1.0936	1.0909	2.1680	2.1557	2.7562	3.2922	3.4597	2.7778	4.6684	4.1802	4.2060
C3	2.5082	1.5265		1.5300	2.4982	2.8911	2.5297	3.4633	2.7932	2.1480	2.1663	1.0924	1.0950	2.1372	2.7280	3.8824	3.2924	3.4714	2.7853	2.7783
C4	2.9154	2.5215	1.5300		1.4664	2.4291	1.5181	3.9022	3.3280	2.7999	3.4719	2.1636	2.1432	1.0961	2.0248	3.3585	2.6991	2.1520	2.1541	2.1622
N5	2.5072	2.9356	2.4982	1.4664		1.4634	2.4309	3.4384	2.8017	3.3298	3.9308	3.4318	2.7880	2.0569	1.0183	2.0811	2.0698	2.6372	2.7222	3.3856
C6	1.5269	2.5035	2.8911	2.4291	1.4634		3.7545	2.1638	2.1476	2.7819	3.4589	3.8797	3.3045	2.6604	2.0288	1.0906	1.0934	4.0255	4.0717	4.5768
C7	4.3160	3.8790	2.5297	1.5181	2.4309	3.7545		5.3537	4.5084	4.2071	4.6858	2.7757	2.7316	2.1384	2.6002	4.5108	4.0727	1.0871	1.0908	1.0887
H8	1.0919	2.1690	3.4633	3.9022	3.4384	2.1638	5.3537		1.7571	2.4672	2.5239	4.3053	3.7990	4.0747	3.7260	2.5155	2.4713	5.8934	5.5725	5.9636
H9	1.0937	2.1524	2.7932	3.3280	2.8017	2.1476	4.5084	1.7571		3.0490	2.4755	3.7963	2.6324	3.9598	2.6173	2.4725	3.0479	5.1522	4.4100	5.2103
H10	2.1472	1.0936	2.1480	2.7999	3.3298	2.7819	4.2071	2.4672	3.0490		1.7534	2.4685	3.0521	2.5859	3.9416	3.7830	2.6091	4.8813	4.7443	4.4169
H11	2.1673	1.0909	2.1663	3.4719	3.9308	3.4589	4.6858	2.5239	2.4755	1.7534		2.5165	2.4794	3.7601	4.1268	4.3046	3.7823	5.5743	4.8553	4.8925
H12	3.4624	2.1680	1.0924	2.1636	3.4318	3.8797	2.7757	4.3053	3.7963	2.4685	2.5165		1.7579	2.4686	3.7150	4.9137	4.0997	3.7676	3.1373	2.5785
H13	2.7927	2.1557	1.0950	2.1432	2.7880	3.3045	2.7316	3.7990	2.6324	3.0521	2.4794	1.7579		3.0360	2.5987	4.1185	3.9742	3.7301	2.5362	3.0702
H14	3.2728	2.7562	2.1372	1.0961	2.0569	2.6604	2.1384	4.0747	3.9598	2.5859	3.7601	2.4686	3.0360		2.8996	3.6391	2.4632	2.4740	3.0494	2.4858
H15	2.7392	3.2922	2.7280	2.0248	1.0183	2.0288	2.6002	3.7260	2.6173	3.9416	4.1268	3.7150	2.5987	2.8996		2.3451	2.9112	2.8957	2.4585	3.6172
H16	2.1704	3.4597	3.8824	3.3585	2.0811	1.0906	4.5108	2.5155	2.4725	3.7830	4.3046	4.9137	4.1185	3.6391	2.3451		1.7554	4.6351	4.6983	5.4368
H17	2.1511	2.7778	3.2924	2.6991	2.0698	1.0934	4.0727	2.4713	3.0479	2.6091	3.7823	4.0997	3.9742	2.4632	2.9112	1.7554		4.2267	4.6318	4.7710
H18	4.9036	4.6684	3.4714	2.1520	2.6372	4.0255	1.0871	5.8934	5.1522	4.8813	5.5743	3.7676	3.7301	2.4740	2.8957	4.6351	4.2267		1.7656	1.7724
H19	4.4864	4.1802	2.7853	2.1541	2.7222	4.0717	1.0908	5.5725	4.4100	4.7443	4.8553	3.1373	2.5362	3.0494	2.4585	4.6983	4.6318	1.7656		1.7613
H20	4.9581	4.2060	2.7783	2.1622	3.3856	4.5768	1.0887	5.9636	5.2103	4.4169	4.8925	2.5785	3.0702	2.4858	3.6172	5.4368	4.7710	1.7724	1.7613

picture of 2-Methylpiperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.543	C1	C2	H10	109.022
C1	C2	H11	110.771	C1	C6	N5	113.933
C1	C6	H16	110.930	C1	C6	H17	109.239
C2	C1	C6	110.208	C2	C1	H8	110.842
C2	C1	H9	109.419	C2	C3	C4	111.171
C2	C3	H12	110.658	C2	C3	H13	109.539
C3	C2	H10	109.016	C3	C2	H11	110.618
C3	C4	N5	112.950	C3	C4	C7	112.184
C3	C4	H14	107.803	C4	C3	H12	110.071
C4	C3	H13	108.325	C4	N5	C6	112.010
C4	N5	H15	107.785	C4	C7	H18	110.286
C4	C7	H19	110.236	C4	C7	H20	111.007
N5	C4	C7	109.064	N5	C4	H14	105.869
N5	C6	H16	108.253	N5	C6	H17	107.212
C6	C1	H8	110.328	C6	C1	H9	108.948
C6	N5	H15	108.330	C7	C4	H14	108.692
H8	C1	H9	107.018	H10	C2	H11	106.769
H12	C3	H13	106.956	H16	C6	H17	106.983
H18	C7	H19	108.316	H18	C7	H20	109.090
H19	C7	H20	107.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₃N (2-Methylpiperidine)

using model chemistry: MP2=FULL/6-31G**

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 (2-Methylpiperidine)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₁₃N (2-Methylpiperidine)