CCCBDB calculation results Page

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

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-290.120242
Energy at 298.15K	-290.136996
HF Energy	-289.278082
Nuclear repulsion energy	334.011603

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 CID/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3409	0.68
2	A	3241	3011	27.71
3	A	3214	2986	64.40
4	A	3202	2975	61.21
5	A	3191	2964	64.22
6	A	3183	2957	61.19
7	A	3179	2953	49.73
8	A	3148	2925	41.74
9	A	3144	2921	43.78
10	A	3138	2915	24.69
11	A	3133	2911	6.27
12	A	3133	2910	34.36
13	A	3123	2901	14.65
14	A	1605	1492	17.01
15	A	1596	1483	2.73
16	A	1585	1473	6.69
17	A	1581	1469	13.55
18	A	1579	1467	6.43
19	A	1572	1461	1.20
20	A	1567	1456	10.70
21	A	1505	1399	11.28
22	A	1485	1380	9.09
23	A	1478	1373	1.04
24	A	1471	1367	0.40
25	A	1454	1351	1.25
26	A	1446	1344	1.34
27	A	1414	1314	0.78
28	A	1385	1286	3.61
29	A	1363	1266	7.33
30	A	1326	1232	8.14
31	A	1270	1180	4.79
32	A	1250	1161	11.99
33	A	1224	1137	23.80
34	A	1179	1096	4.35
35	A	1167	1084	3.37
36	A	1124	1044	4.36
37	A	1052	977	4.79
38	A	1036	963	0.21
39	A	1019	947	4.56
40	A	975	906	15.95
41	A	935	868	2.27
42	A	908	844	16.68
43	A	896	832	35.97
44	A	853	792	15.06
45	A	808	751	55.30
46	A	592	550	1.10
47	A	497	461	5.52
48	A	478	444	1.04
49	A	445	413	1.07
50	A	351	326	1.02
51	A	330	307	0.86
52	A	264	245	2.05
53	A	240	223	1.41
54	A	159	148	0.87

Unscaled Zero Point Vibrational Energy (zpe) 43079.4 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 40025.1 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 CID/6-311G*

A	B	C
0.14540	0.07618	0.05512

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

Geometric Data calculated at CID/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.866	-0.061	0.287
C2	-1.216	1.232	-0.196
C3	0.266	1.260	0.168
C4	0.982	0.002	-0.327
N5	0.337	-1.228	0.118
C6	-1.079	-1.270	-0.212
C7	2.446	-0.021	0.075
H8	-2.901	-0.121	-0.049
H9	-1.888	-0.073	1.378
H10	-1.321	1.304	-1.280
H11	-1.727	2.098	0.222
H12	0.743	2.148	-0.245
H13	0.375	1.322	1.253
H14	0.927	-0.005	-1.419
H15	0.448	-1.312	1.115
H16	-1.495	-2.194	0.185
H17	-1.162	-1.334	-1.297
H18	2.927	-0.917	-0.305
H19	2.549	-0.017	1.159
H20	2.973	0.849	-0.309

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		1.5253	2.5100	2.9139	2.4980	1.5264	4.3167	1.0896	1.0917	2.1478	2.1640	3.4594	2.8047	3.2728	2.7579	2.1669	2.1506	4.9043	4.5002	4.9591
C2	1.5253		1.5260	2.5224	2.9258	2.5062	3.8798	2.1657	2.1520	1.0913	1.0886	2.1632	2.1539	2.7605	3.3108	3.4581	2.7930	4.6685	4.1920	4.2079
C3	2.5100	1.5260		1.5297	2.4886	2.8902	2.5301	3.4610	2.8067	2.1483	2.1624	1.0899	1.0926	2.1341	2.7466	3.8763	3.3032	3.4704	2.7976	2.7794
C4	2.9139	2.5224	1.5297		1.4584	2.4251	1.5180	3.8946	3.3393	2.8119	3.4689	2.1608	2.1466	1.0925	2.0231	3.3497	2.7061	2.1512	2.1600	2.1632
N5	2.4980	2.9258	2.4886	1.4584		1.4547	2.4298	3.4253	2.8053	3.3335	3.9150	3.4193	2.7906	2.0505	1.0065	2.0723	2.0646	2.6428	2.7280	3.3825
C6	1.5264	2.5062	2.8902	2.4251	1.4547		3.7505	2.1598	2.1486	2.7975	3.4571	3.8738	3.3135	2.6611	2.0240	1.0877	1.0904	4.0227	4.0760	4.5735
C7	4.3167	3.8798	2.5301	1.5180	2.4298	3.7505		5.3486	4.5256	4.2165	4.6822	2.7762	2.7349	2.1296	2.5957	4.5013	4.0768	1.0855	1.0896	1.0871
H8	1.0896	2.1657	3.4610	3.8946	3.4253	2.1598	5.3486		1.7503	2.4579	2.5246	4.2969	3.8087	4.0672	3.7401	2.5148	2.4603	5.8872	5.5828	5.9585
H9	1.0917	2.1520	2.8067	3.3393	2.8053	2.1486	4.5256	1.7503		3.0464	2.4642	3.8064	2.6610	3.9687	2.6576	2.4649	3.0456	5.1700	4.4425	5.2271
H10	2.1478	1.0913	2.1483	2.8119	3.3335	2.7975	4.2165	2.4579	3.0464		1.7466	2.4582	3.0484	2.6056	3.9636	3.7959	2.6428	4.8916	4.7615	4.4256
H11	2.1640	1.0886	2.1624	3.4689	3.9150	3.4571	4.6822	2.5246	2.4642	1.7466		2.5144	2.4665	3.7630	4.1419	4.2976	3.7953	5.5701	4.8615	4.8919
H12	3.4594	2.1632	1.0899	2.1608	3.4193	3.8738	2.7762	4.2969	3.8064	2.4582	2.5144		1.7504	2.4592	3.7296	4.9035	4.1061	3.7640	3.1500	2.5817
H13	2.8047	2.1539	1.0926	2.1466	2.7906	3.3135	2.7349	3.8087	2.6610	3.0484	2.4665	1.7504		3.0338	2.6382	4.1226	3.9900	3.7353	2.5547	3.0682
H14	3.2728	2.7605	2.1341	1.0925	2.0505	2.6611	2.1296	4.0672	3.9687	2.6056	3.7630	2.4592	3.0338		2.8908	3.6371	2.4789	2.4634	3.0455	2.4785
H15	2.7579	3.3108	2.7466	2.0231	1.0065	2.0240	2.5957	3.7401	2.6576	3.9636	4.1419	3.7296	2.6382	2.8908		2.3282	2.9007	2.8840	2.4680	3.6152
H16	2.1669	3.4581	3.8763	3.3497	2.0723	1.0877	4.5013	2.5148	2.4649	3.7959	4.2976	4.9035	4.1226	3.6371	2.3282		1.7456	4.6288	4.6949	5.4279
H17	2.1506	2.7930	3.3032	2.7061	2.0646	1.0904	4.0768	2.4603	3.0456	2.6428	3.7953	4.1061	3.9900	2.4789	2.9007	1.7456		4.2281	4.6411	4.7786
H18	4.9043	4.6685	3.4704	2.1512	2.6428	4.0227	1.0855	5.8872	5.1700	4.8916	5.5701	3.7640	3.7353	2.4634	2.8840	4.6288	4.2281		1.7602	1.7661
H19	4.5002	4.1920	2.7976	2.1600	2.7280	4.0760	1.0896	5.5828	4.4425	4.7615	4.8615	3.1500	2.5547	3.0455	2.4680	4.6949	4.6411	1.7602		1.7567
H20	4.9591	4.2079	2.7794	2.1632	3.3825	4.5735	1.0871	5.9585	5.2271	4.4256	4.8919	2.5817	3.0682	2.4785	3.6152	5.4279	4.7786	1.7661	1.7567

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	110.693	C1	C2	H10	109.213
C1	C2	H11	110.650	C1	C6	N5	113.830
C1	C6	H16	110.867	C1	C6	H17	109.411
C2	C1	C6	110.420	C2	C1	H8	110.727
C2	C1	H9	109.518	C2	C3	C4	111.274
C2	C3	H12	110.464	C2	C3	H13	109.571
C3	C2	H10	109.203	C3	C2	H11	110.481
C3	C4	N5	112.761	C3	C4	C7	112.238
C3	C4	H14	107.784	C4	C3	H12	110.018
C4	C3	H13	108.747	C4	N5	C6	112.706
C4	N5	H15	108.935	C4	C7	H18	110.328
C4	C7	H19	110.795	C4	C7	H20	111.200
N5	C4	C7	109.428	N5	C4	H14	106.107
N5	C6	H16	108.330	N5	C6	H17	107.564
C6	C1	H8	110.186	C6	C1	H9	109.181
C6	N5	H15	109.290	C7	C4	H14	108.229
H8	C1	H9	106.725	H10	C2	H11	106.494
H12	C3	H13	106.642	H16	C6	H17	106.534
H18	C7	H19	108.040	H18	C7	H20	108.754
H19	C7	H20	107.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/6-311G*

States and conformations

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