CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-290.329932
Energy at 298.15K	-290.346467
HF Energy	-289.250646
Nuclear repulsion energy	333.383763

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3335	0.21
2	A	3225	3029	18.25
3	A	3200	3006	35.66
4	A	3174	2981	43.90
5	A	3163	2971	45.75
6	A	3155	2963	44.77
7	A	3148	2957	41.25
8	A	3109	2920	29.60
9	A	3102	2914	40.15
10	A	3098	2910	27.45
11	A	3095	2907	30.28
12	A	3087	2899	35.12
13	A	3078	2891	11.17
14	A	1544	1450	2.78
15	A	1540	1446	8.91
16	A	1538	1445	5.80
17	A	1526	1433	9.95
18	A	1523	1430	3.39
19	A	1519	1427	0.89
20	A	1497	1406	21.26
21	A	1449	1361	10.85
22	A	1420	1334	1.00
23	A	1419	1333	8.34
24	A	1410	1324	0.11
25	A	1397	1312	0.71
26	A	1386	1302	2.66
27	A	1359	1276	0.42
28	A	1329	1249	3.25
29	A	1310	1230	5.55
30	A	1274	1197	6.65
31	A	1224	1150	3.08
32	A	1206	1133	9.61
33	A	1174	1103	21.51
34	A	1143	1073	2.70
35	A	1126	1057	3.07
36	A	1096	1030	5.19
37	A	1018	956	4.23
38	A	1009	948	0.36
39	A	989	929	1.77
40	A	946	889	10.21
41	A	908	853	1.73
42	A	881	828	0.71
43	A	865	812	36.18
44	A	828	777	11.71
45	A	768	721	75.19
46	A	573	538	2.06
47	A	485	456	6.49
48	A	461	433	1.22
49	A	431	405	1.17
50	A	344	323	0.74
51	A	322	302	0.97
52	A	255	240	2.47
53	A	232	218	1.22
54	A	156	147	0.98

Unscaled Zero Point Vibrational Energy (zpe) 42032.2 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 39476.7 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/6-31+G**

A	B	C
0.14478	0.07601	0.05502

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.865	-0.056	0.297
C2	-1.216	1.233	-0.200
C3	0.267	1.259	0.167
C4	0.986	0.005	-0.334
N5	0.339	-1.236	0.106
C6	-1.089	-1.269	-0.212
C7	2.446	-0.021	0.082
H8	-2.907	-0.114	-0.024
H9	-1.864	-0.066	1.392
H10	-1.316	1.288	-1.288
H11	-1.727	2.106	0.209
H12	0.748	2.151	-0.242
H13	0.374	1.307	1.257
H14	0.931	-0.001	-1.429
H15	0.464	-1.333	1.112
H16	-1.504	-2.195	0.189
H17	-1.176	-1.324	-1.301
H18	2.935	-0.912	-0.307
H19	2.529	-0.028	1.170
H20	2.969	0.861	-0.287

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		1.5261	2.5078	2.9199	2.5072	1.5274	4.3161	1.0927	1.0945	2.1499	2.1679	3.4627	2.7909	3.2868	2.7786	2.1720	2.1533	4.9125	4.4793	4.9544
C2	1.5261		1.5272	2.5240	2.9333	2.5052	3.8802	2.1695	2.1540	1.0946	1.0916	2.1685	2.1572	2.7648	3.3360	3.4618	2.7838	4.6729	4.1817	4.2018
C3	2.5078	1.5272		1.5303	2.4968	2.8941	2.5288	3.4637	2.7921	2.1506	2.1665	1.0933	1.0960	2.1400	2.7668	3.8818	3.3028	3.4724	2.7894	2.7690
C4	2.9199	2.5240	1.5303		1.4665	2.4378	1.5185	3.9070	3.3324	2.8030	3.4740	2.1615	2.1449	1.0968	2.0382	3.3632	2.7152	2.1542	2.1552	2.1608
N5	2.5072	2.9333	2.4968	1.4665		1.4639	2.4320	3.4374	2.8066	3.3253	3.9303	3.4294	2.7911	2.0577	1.0184	2.0797	2.0700	2.6480	2.7171	3.3862
C6	1.5274	2.5052	2.8941	2.4378	1.4639		3.7606	2.1622	2.1498	2.7842	3.4606	3.8830	3.3068	2.6785	2.0424	1.0907	1.0941	4.0410	4.0668	4.5839
C7	4.3161	3.8802	2.5288	1.5185	2.4320	3.7606		5.3551	4.5051	4.2125	4.6854	2.7757	2.7272	2.1394	2.5907	4.5101	4.0899	1.0881	1.0917	1.0895
H8	1.0927	2.1695	3.4637	3.9070	3.4374	2.1622	5.3551		1.7595	2.4689	2.5250	4.3062	3.7983	4.0894	3.7613	2.5189	2.4680	5.9031	5.5663	5.9624
H9	1.0945	2.1540	2.7921	3.3324	2.8066	2.1498	4.5051	1.7595		3.0523	2.4763	3.7960	2.6289	3.9724	2.6661	2.4722	3.0510	5.1606	4.3986	5.1997
H10	2.1499	1.0946	2.1506	2.8030	3.3253	2.7842	4.2125	2.4689	3.0523		1.7550	2.4702	3.0553	2.5952	3.9759	3.7883	2.6158	4.8864	4.7500	4.4214
H11	2.1679	1.0916	2.1665	3.4740	3.9303	3.4606	4.6854	2.5250	2.4763	1.7550		2.5167	2.4799	3.7674	4.1770	4.3067	3.7877	5.5774	4.8570	4.8836
H12	3.4627	2.1685	1.0933	2.1615	3.4294	3.8830	2.7757	4.3062	3.7960	2.4702	2.5167		1.7608	2.4649	3.7496	4.9142	4.1109	3.7641	3.1490	2.5687
H13	2.7909	2.1572	1.0960	2.1449	2.7911	3.3068	2.7272	3.7983	2.6289	3.0553	2.4799	1.7608		3.0394	2.6459	4.1148	3.9831	3.7319	2.5365	3.0523
H14	3.2868	2.7648	2.1400	1.0968	2.0577	2.6785	2.1394	4.0894	3.9724	2.5952	3.7674	2.4649	3.0394		2.9076	3.6557	2.4914	2.4705	3.0512	2.4899
H15	2.7786	3.3360	2.7668	2.0382	1.0184	2.0424	2.5907	3.7613	2.6661	3.9759	4.1770	3.7496	2.6459	2.9076		2.3388	2.9182	2.8800	2.4429	3.6120
H16	2.1720	3.4618	3.8818	3.3632	2.0797	1.0907	4.5101	2.5189	2.4722	3.7883	4.3067	4.9142	4.1148	3.6557	2.3388		1.7570	4.6471	4.6819	5.4382
H17	2.1533	2.7838	3.3028	2.7152	2.0700	1.0941	4.0899	2.4680	3.0510	2.6158	3.7877	4.1109	3.9831	2.4914	2.9182	1.7570		4.2493	4.6378	4.7939
H18	4.9125	4.6729	3.4724	2.1542	2.6480	4.0410	1.0881	5.9031	5.1606	4.8864	5.5774	3.7641	3.7319	2.4705	2.8800	4.6471	4.2493		1.7683	1.7734
H19	4.4793	4.1817	2.7894	2.1552	2.7171	4.0668	1.0917	5.5663	4.3986	4.7500	4.8570	3.1490	2.5365	3.0512	2.4429	4.6819	4.6378	1.7683		1.7631
H20	4.9544	4.2018	2.7690	2.1608	3.3862	4.5839	1.0895	5.9624	5.1997	4.4214	4.8836	2.5687	3.0523	2.4899	3.6120	5.4382	4.7939	1.7734	1.7631

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	110.441	C1	C2	H10	109.128
C1	C2	H11	110.731	C1	C6	N5	113.873
C1	C6	H16	111.020	C1	C6	H17	109.340
C2	C1	C6	110.258	C2	C1	H8	110.789
C2	C1	H9	109.452	C2	C3	C4	111.285
C2	C3	H12	110.597	C2	C3	H13	109.546
C3	C2	H10	109.113	C3	C2	H11	110.546
C3	C4	N5	112.838	C3	C4	C7	112.084
C3	C4	H14	107.957	C4	C3	H12	109.834
C4	C3	H13	108.379	C4	N5	C6	112.590
C4	N5	H15	108.886	C4	C7	H18	110.378
C4	C7	H19	110.237	C4	C7	H20	110.822
N5	C4	C7	109.110	N5	C4	H14	105.883
N5	C6	H16	108.102	N5	C6	H17	107.153
C6	C1	H8	110.119	C6	C1	H9	109.039
C6	N5	H15	109.416	C7	C4	H14	108.703
H8	C1	H9	107.114	H10	C2	H11	106.790
H12	C3	H13	107.082	H16	C6	H17	107.065
H18	C7	H19	108.423	H18	C7	H20	109.050
H19	C7	H20	107.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

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/6-31+G**

States and conformations

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