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	-290.413039
Energy at 298.15K	-290.429563
HF Energy	-289.277029
Nuclear repulsion energy	333.090574

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	3516	3330	1.07
2	A	3182	3013	18.18
3	A	3156	2989	37.83
4	A	3132	2967	51.64
5	A	3124	2959	39.05
6	A	3115	2950	43.00
7	A	3110	2945	37.97
8	A	3071	2908	29.72
9	A	3070	2907	40.69
10	A	3065	2902	24.92
11	A	3059	2898	25.34
12	A	3056	2894	24.04
13	A	3046	2885	14.31
14	A	1541	1459	6.65
15	A	1539	1457	1.10
16	A	1534	1453	13.60
17	A	1526	1445	16.67
18	A	1522	1442	5.83
19	A	1516	1435	0.58
20	A	1501	1422	15.68
21	A	1440	1364	14.62
22	A	1415	1340	4.24
23	A	1409	1335	4.03
24	A	1405	1331	0.04
25	A	1390	1316	1.40
26	A	1384	1310	0.66
27	A	1357	1285	1.38
28	A	1333	1262	3.58
29	A	1312	1242	6.77
30	A	1272	1205	7.51
31	A	1223	1158	4.90
32	A	1203	1139	9.46
33	A	1172	1110	21.76
34	A	1142	1082	3.13
35	A	1125	1065	3.09
36	A	1093	1035	5.90
37	A	1013	959	5.42
38	A	1004	951	0.23
39	A	982	930	3.67
40	A	948	898	18.92
41	A	904	857	2.59
42	A	877	830	7.02
43	A	866	820	48.04
44	A	824	780	9.30
45	A	782	741	53.06
46	A	571	541	1.23
47	A	481	455	5.91
48	A	460	436	0.73
49	A	427	404	1.21
50	A	344	325	0.80
51	A	321	304	0.90
52	A	256	242	2.06
53	A	234	222	1.44
54	A	155	147	0.89

Unscaled Zero Point Vibrational Energy (zpe) 41749.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 39540.7 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/6-311G*

A	B	C
0.14453	0.07593	0.05496

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	-1.868	-0.060	0.290
C2	-1.218	1.233	-0.200
C3	0.264	1.261	0.170
C4	0.982	0.003	-0.329
N5	0.343	-1.238	0.120
C6	-1.081	-1.270	-0.215
C7	2.448	-0.017	0.074
H8	-2.912	-0.122	-0.040
H9	-1.879	-0.072	1.388
H10	-1.318	1.296	-1.291
H11	-1.734	2.107	0.213
H12	0.749	2.156	-0.238
H13	0.372	1.312	1.263
H14	0.920	-0.007	-1.427
H15	0.443	-1.298	1.131
H16	-1.502	-2.202	0.176
H17	-1.157	-1.323	-1.308
H18	2.928	-0.924	-0.299
H19	2.545	-0.002	1.165
H20	2.978	0.853	-0.321

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		1.5277	2.5108	2.9170	2.5109	1.5294	4.3213	1.0966	1.0981	2.1544	2.1722	3.4693	2.8004	3.2751	2.7524	2.1762	2.1577	4.9082	4.4989	4.9685
C2	1.5277		1.5285	2.5245	2.9406	2.5073	3.8835	2.1742	2.1589	1.0979	1.0953	2.1733	2.1620	2.7602	3.3068	3.4675	2.7868	4.6750	4.1893	4.2152
C3	2.5108	1.5285		1.5317	2.5002	2.8921	2.5320	3.4700	2.8023	2.1545	2.1707	1.0970	1.0994	2.1419	2.7386	3.8874	3.2985	3.4768	2.7900	2.7874
C4	2.9170	2.5245	1.5317		1.4660	2.4271	1.5201	3.9065	3.3377	2.8090	3.4784	2.1678	2.1494	1.1001	2.0285	3.3600	2.7004	2.1554	2.1617	2.1692
N5	2.5109	2.9406	2.5002	1.4660		1.4634	2.4334	3.4447	2.8118	3.3424	3.9384	3.4369	2.7941	2.0597	1.0181	2.0830	2.0730	2.6368	2.7325	3.3923
C6	1.5294	2.5073	2.8921	2.4271	1.4634		3.7559	2.1684	2.1549	2.7929	3.4663	3.8845	3.3108	2.6594	2.0333	1.0948	1.0972	4.0244	4.0817	4.5820
C7	4.3213	3.8835	2.5320	1.5201	2.4334	3.7559		5.3618	4.5226	4.2157	4.6928	2.7767	2.7373	2.1414	2.6038	4.5152	4.0753	1.0916	1.0955	1.0930
H8	1.0966	2.1742	3.4700	3.9065	3.4447	2.1684	5.3618		1.7629	2.4726	2.5328	4.3156	3.8119	4.0772	3.7423	2.5225	2.4764	5.9000	5.5892	5.9761
H9	1.0981	2.1589	2.8023	3.3377	2.8118	2.1549	4.5226	1.7629		3.0601	2.4794	3.8098	2.6447	3.9708	2.6377	2.4799	3.0591	5.1650	4.4302	5.2312
H10	2.1544	1.0979	2.1545	2.8090	3.3424	2.7929	4.2157	2.4726	3.0601		1.7591	2.4741	3.0628	2.5937	3.9618	3.7978	2.6238	4.8932	4.7582	4.4264
H11	2.1722	1.0953	2.1707	3.4784	3.9384	3.4663	4.6928	2.5328	2.4794	1.7591		2.5241	2.4837	3.7690	4.1437	4.3154	3.7962	5.5843	4.8644	4.9050
H12	3.4693	2.1733	1.0970	2.1678	3.4369	3.8845	2.7767	4.3156	3.8098	2.4741	2.5241		1.7636	2.4740	3.7281	4.9228	4.1085	3.7740	3.1389	2.5833
H13	2.8004	2.1620	1.0994	2.1494	2.7941	3.3108	2.7373	3.8119	2.6447	3.0628	2.4837	1.7636		3.0458	2.6135	4.1279	3.9861	3.7382	2.5414	3.0842
H14	3.2751	2.7602	2.1419	1.1001	2.0597	2.6594	2.1414	4.0772	3.9708	2.5937	3.7690	2.4740	3.0458		2.9054	3.6414	2.4620	2.4788	3.0588	2.4891
H15	2.7524	3.3068	2.7386	2.0285	1.0181	2.0333	2.6038	3.7423	2.6377	3.9618	4.1437	3.7281	2.6135	2.9054		2.3479	2.9172	2.8916	2.4700	3.6282
H16	2.1762	3.4675	3.8874	3.3600	2.0830	1.0948	4.5152	2.5225	2.4799	3.7978	4.3154	4.9228	4.1279	3.6414	2.3479		1.7594	4.6348	4.7115	5.4455
H17	2.1577	2.7868	3.2985	2.7004	2.0730	1.0972	4.0753	2.4764	3.0591	2.6238	3.7962	4.1085	3.9861	2.4620	2.9172	1.7594		4.2262	4.6437	4.7754
H18	4.9082	4.6750	3.4768	2.1554	2.6368	4.0244	1.0916	5.9000	5.1650	4.8932	5.5843	3.7740	3.7382	2.4788	2.8916	4.6348	4.2262		1.7719	1.7786
H19	4.4989	4.1893	2.7900	2.1617	2.7325	4.0817	1.0955	5.5892	4.4302	4.7582	4.8644	3.1389	2.5414	3.0588	2.4700	4.7115	4.6437	1.7719		1.7680
H20	4.9685	4.2152	2.7874	2.1692	3.3923	4.5820	1.0930	5.9761	5.2312	4.4264	4.9050	2.5833	3.0842	2.4891	3.6282	5.4455	4.7754	1.7786	1.7680

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	110.480	C1	C2	H10	109.182
C1	C2	H11	110.737	C1	C6	N5	114.042
C1	C6	H16	110.963	C1	C6	H17	109.359
C2	C1	C6	110.204	C2	C1	H8	110.825
C2	C1	H9	109.524	C2	C3	C4	111.164
C2	C3	H12	110.657	C2	C3	H13	109.631
C3	C2	H10	109.134	C3	C2	H11	110.560
C3	C4	N5	113.014	C3	C4	C7	112.126
C3	C4	H14	107.824	C4	C3	H12	110.007
C4	C3	H13	108.438	C4	N5	C6	111.898
C4	N5	H15	108.142	C4	C7	H18	110.157
C4	C7	H19	110.419	C4	C7	H20	111.168
N5	C4	C7	109.140	N5	C4	H14	105.893
N5	C6	H16	108.157	N5	C6	H17	107.238
C6	C1	H8	110.241	C6	C1	H9	109.087
C6	N5	H15	108.715	C7	C4	H14	108.560
H8	C1	H9	106.886	H10	C2	H11	106.651
H12	C3	H13	106.821	H16	C6	H17	106.770
H18	C7	H19	108.224	H18	C7	H20	109.012
H19	C7	H20	107.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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 (2-Methylpiperidine)

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

States and conformations

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