CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-290.032003
Energy at 298.15K	-290.048764
HF Energy	-289.225051
Nuclear repulsion energy	333.897927

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3356	0.28
2	A	3266	3016	23.29
3	A	3238	2991	48.49
4	A	3221	2975	54.73
5	A	3209	2965	56.50
6	A	3203	2958	52.19
7	A	3198	2954	44.63
8	A	3166	2925	19.78
9	A	3166	2924	52.28
10	A	3156	2915	23.82
11	A	3152	2911	25.02
12	A	3149	2909	19.57
13	A	3141	2901	10.34
14	A	1611	1489	6.44
15	A	1609	1486	4.11
16	A	1601	1479	9.73
17	A	1596	1474	9.17
18	A	1593	1472	4.48
19	A	1588	1467	0.56
20	A	1578	1458	16.28
21	A	1521	1405	8.41
22	A	1497	1383	7.68
23	A	1489	1375	2.53
24	A	1482	1369	0.26
25	A	1463	1352	1.50
26	A	1454	1343	2.27
27	A	1423	1314	0.50
28	A	1389	1283	4.63
29	A	1367	1263	7.46
30	A	1332	1231	7.46
31	A	1279	1182	4.47
32	A	1256	1160	11.47
33	A	1229	1136	24.60
34	A	1186	1095	4.13
35	A	1172	1083	2.82
36	A	1132	1045	4.12
37	A	1060	979	5.07
38	A	1043	964	0.20
39	A	1027	949	3.29
40	A	983	908	19.76
41	A	942	870	1.79
42	A	914	844	14.13
43	A	903	835	35.58
44	A	862	796	16.57
45	A	814	752	53.14
46	A	596	551	1.15
47	A	501	463	5.59
48	A	482	445	0.89
49	A	449	414	1.12
50	A	353	326	0.92
51	A	331	306	0.92
52	A	268	247	2.09
53	A	242	224	1.37
54	A	162	149	0.87

Unscaled Zero Point Vibrational Energy (zpe) 43336.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 40029.7 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 CID/6-31G*

A	B	C
0.14534	0.07614	0.05511

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.865	-0.061	0.288
C2	-1.216	1.232	-0.196
C3	0.266	1.260	0.166
C4	0.983	0.003	-0.330
N5	0.337	-1.228	0.116
C6	-1.081	-1.270	-0.212
C7	2.446	-0.023	0.077
H8	-2.903	-0.119	-0.043
H9	-1.882	-0.072	1.381
H10	-1.321	1.301	-1.281
H11	-1.727	2.098	0.222
H12	0.743	2.150	-0.246
H13	0.376	1.319	1.253
H14	0.930	-0.005	-1.421
H15	0.446	-1.307	1.119
H16	-1.497	-2.194	0.186
H17	-1.165	-1.333	-1.299
H18	2.928	-0.919	-0.305
H19	2.543	-0.021	1.163
H20	2.973	0.850	-0.304

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		1.5254	2.5107	2.9155	2.4981	1.5261	4.3165	1.0905	1.0924	2.1478	2.1646	3.4610	2.8032	3.2771	2.7546	2.1676	2.1512	4.9057	4.4943	4.9589
C2	1.5254		1.5262	2.5225	2.9251	2.5058	3.8802	2.1665	2.1518	1.0921	1.0896	2.1643	2.1540	2.7632	3.3072	3.4587	2.7920	4.6700	4.1886	4.2078
C3	2.5107	1.5262		1.5295	2.4890	2.8917	2.5304	3.4625	2.8047	2.1487	2.1633	1.0908	1.0934	2.1357	2.7440	3.8782	3.3040	3.4717	2.7959	2.7777
C4	2.9155	2.5225	1.5295		1.4598	2.4284	1.5183	3.8982	3.3378	2.8110	3.4699	2.1619	2.1459	1.0930	2.0255	3.3532	2.7087	2.1525	2.1590	2.1628
N5	2.4981	2.9251	2.4890	1.4598		1.4562	2.4292	3.4274	2.8031	3.3312	3.9157	3.4212	2.7892	2.0519	1.0117	2.0739	2.0658	2.6435	2.7236	3.3826
C6	1.5261	2.5058	2.8917	2.4284	1.4562		3.7523	2.1612	2.1482	2.7952	3.4576	3.8767	3.3131	2.6658	2.0266	1.0887	1.0912	4.0258	4.0726	4.5761
C7	4.3165	3.8802	2.5304	1.5183	2.4292	3.7523		5.3505	4.5204	4.2176	4.6833	2.7792	2.7327	2.1314	2.5947	4.5022	4.0797	1.0866	1.0904	1.0883
H8	1.0905	2.1665	3.4625	3.8982	3.4274	2.1612	5.3505		1.7524	2.4595	2.5240	4.2992	3.8076	4.0742	3.7386	2.5170	2.4634	5.8910	5.5783	5.9608
H9	1.0924	2.1518	2.8047	3.3378	2.8031	2.1482	4.5204	1.7524		3.0470	2.4655	3.8051	2.6557	3.9703	2.6488	2.4653	3.0466	5.1669	4.4308	5.2213
H10	2.1478	1.0921	2.1487	2.8110	3.3312	2.7952	4.2176	2.4595	3.0470		1.7487	2.4604	3.0495	2.6067	3.9607	3.7951	2.6388	4.8929	4.7596	4.4275
H11	2.1646	1.0896	2.1633	3.4699	3.9157	3.4576	4.6833	2.5240	2.4655	1.7487		2.5148	2.4681	3.7662	4.1384	4.2991	3.7950	5.5723	4.8590	4.8916
H12	3.4610	2.1643	1.0908	2.1619	3.4212	3.8767	2.7792	4.2992	3.8051	2.4604	2.5148		1.7525	2.4618	3.7287	4.9069	4.1083	3.7674	3.1525	2.5820
H13	2.8032	2.1540	1.0934	2.1459	2.7892	3.3131	2.7327	3.8076	2.6557	3.0495	2.4681	1.7525		3.0349	2.6309	4.1219	3.9896	3.7346	2.5496	3.0640
H14	3.2771	2.7632	2.1357	1.0930	2.0519	2.6658	2.1314	4.0742	3.9703	2.6067	3.7662	2.4618	3.0349		2.8950	3.6421	2.4829	2.4646	3.0464	2.4809
H15	2.7546	3.3072	2.7440	2.0255	1.0117	2.0266	2.5947	3.7386	2.6488	3.9607	4.1384	3.7287	2.6309	2.8950		2.3306	2.9053	2.8873	2.4598	3.6139
H16	2.1676	3.4587	3.8782	3.3532	2.0739	1.0887	4.5022	2.5170	2.4653	3.7951	4.2991	4.9069	4.1219	3.6421	2.3306		1.7486	4.6311	4.6898	5.4300
H17	2.1512	2.7920	3.3040	2.7087	2.0658	1.0912	4.0797	2.4634	3.0466	2.6388	3.7950	4.1083	3.9896	2.4829	2.9053	1.7486		4.2322	4.6396	4.7828
H18	4.9057	4.6700	3.4717	2.1525	2.6435	4.0258	1.0866	5.8910	5.1669	4.8929	5.5723	3.7674	3.7346	2.4646	2.8873	4.6311	4.2322		1.7630	1.7689
H19	4.4943	4.1886	2.7959	2.1590	2.7236	4.0726	1.0904	5.5783	4.4308	4.7596	4.8590	3.1525	2.5496	3.0464	2.4598	4.6898	4.6396	1.7630		1.7592
H20	4.9589	4.2078	2.7777	2.1628	3.3826	4.5761	1.0883	5.9608	5.2213	4.4275	4.8916	2.5820	3.0640	2.4809	3.6139	5.4300	4.7828	1.7689	1.7592

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	110.722	C1	C2	H10	109.160
C1	C2	H11	110.636	C1	C6	N5	113.765
C1	C6	H16	110.880	C1	C6	H17	109.428
C2	C1	C6	110.403	C2	C1	H8	110.727
C2	C1	H9	109.454	C2	C3	C4	111.282
C2	C3	H12	110.482	C2	C3	H13	109.522
C3	C2	H10	109.179	C3	C2	H11	110.480
C3	C4	N5	112.719	C3	C4	C7	112.247
C3	C4	H14	107.886	C4	C3	H12	110.063
C4	C3	H13	108.655	C4	N5	C6	112.771
C4	N5	H15	108.722	C4	C7	H18	110.345
C4	C7	H19	110.637	C4	C7	H20	111.074
N5	C4	C7	109.295	N5	C4	H14	106.090
N5	C6	H16	108.292	N5	C6	H17	107.510
C6	C1	H8	110.262	C6	C1	H9	109.122
C6	N5	H15	109.080	C7	C4	H14	108.318
H8	C1	H9	106.790	H10	C2	H11	106.557
H12	C3	H13	106.712	H16	C6	H17	106.672
H18	C7	H19	108.150	H18	C7	H20	108.840
H19	C7	H20	107.700

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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