CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G

	hartrees
Energy at 0K	-288.216100
Energy at 298.15K	-288.232756
HF Energy	-287.625020
Nuclear repulsion energy	330.389933

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 CISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3311	1.58
2	A	3217	3028	19.38
3	A	3191	3004	60.55
4	A	3184	2997	41.67
5	A	3174	2987	32.96
6	A	3167	2981	37.15
7	A	3164	2978	29.83
8	A	3135	2951	42.55
9	A	3132	2948	12.49
10	A	3127	2943	9.57
11	A	3123	2940	18.71
12	A	3123	2939	19.19
13	A	3115	2932	12.95
14	A	1626	1531	1.87
15	A	1620	1525	9.65
16	A	1617	1522	5.99
17	A	1609	1515	9.44
18	A	1603	1508	2.37
19	A	1601	1507	1.92
20	A	1569	1477	10.18
21	A	1516	1427	10.86
22	A	1474	1387	0.01
23	A	1467	1381	2.11
24	A	1460	1374	1.86
25	A	1454	1369	0.29
26	A	1441	1356	4.11
27	A	1430	1346	0.43
28	A	1389	1307	3.19
29	A	1363	1283	4.86
30	A	1314	1237	5.40
31	A	1265	1191	3.57
32	A	1248	1175	7.32
33	A	1187	1117	11.32
34	A	1155	1087	6.95
35	A	1134	1067	19.32
36	A	1103	1038	2.84
37	A	1070	1008	8.44
38	A	1021	961	0.63
39	A	1001	942	3.77
40	A	957	901	16.54
41	A	931	877	9.23
42	A	872	821	5.47
43	A	866	815	0.46
44	A	830	781	30.73
45	A	744	700	101.89
46	A	584	549	1.78
47	A	485	457	4.34
48	A	474	446	2.30
49	A	442	416	1.57
50	A	343	323	0.93
51	A	321	302	1.50
52	A	266	250	2.16
53	A	236	222	1.76
54	A	159	150	1.04

Unscaled Zero Point Vibrational Energy (zpe) 42806.9 cm^-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 40294.1 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 CISD/3-21G

A	B	C
0.14219	0.07443	0.05395

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

Geometric Data calculated at CISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.887	-0.054	0.302
C2	-1.223	1.247	-0.207
C3	0.276	1.273	0.178
C4	0.997	0.008	-0.342
N5	0.337	-1.242	0.120
C6	-1.108	-1.283	-0.222
C7	2.474	-0.028	0.078
H8	-2.929	-0.104	-0.020
H9	-1.872	-0.061	1.396
H10	-1.312	1.289	-1.296
H11	-1.734	2.121	0.202
H12	0.758	2.167	-0.226
H13	0.371	1.303	1.268
H14	0.934	0.002	-1.434
H15	0.468	-1.352	1.125
H16	-1.529	-2.209	0.173
H17	-1.184	-1.318	-1.311
H18	2.935	-0.944	-0.288
H19	2.552	-0.008	1.168
H20	3.011	0.834	-0.320

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		1.5464	2.5399	2.9553	2.5278	1.5466	4.3664	1.0923	1.0938	2.1655	2.1822	3.4932	2.8049	3.3126	2.8120	2.1880	2.1666	4.9386	4.5224	5.0165
C2	1.5464		1.5470	2.5456	2.9556	2.5327	3.9206	2.1841	2.1684	1.0941	1.0918	2.1837	2.1715	2.7761	3.3742	3.4897	2.7925	4.7004	4.2086	4.2557
C3	2.5399	1.5470		1.5465	2.5170	2.9343	2.5565	3.4935	2.8070	2.1661	2.1814	1.0927	1.0948	2.1553	2.7973	3.9218	3.3253	3.4937	2.7937	2.8152
C4	2.9553	2.5456	1.5465		1.4874	2.4724	1.5362	3.9406	3.3554	2.8074	3.4957	2.1756	2.1592	1.0932	2.0692	3.4000	2.7294	2.1600	2.1678	2.1774
N5	2.5278	2.9556	2.5170	1.4874		1.4858	2.4584	3.4615	2.8113	3.3368	3.9506	3.4527	2.7922	2.0785	1.0196	2.1023	2.0896	2.6470	2.7435	3.4143
C6	1.5466	2.5327	2.9343	2.4724	1.4858		3.8077	2.1786	2.1667	2.7952	3.4868	3.9224	3.3308	2.7004	2.0750	1.0907	1.0922	4.0581	4.1176	4.6328
C7	4.3664	3.9206	2.5565	1.5362	2.4584	3.8077		5.4043	4.5418	4.2373	4.7267	2.8029	2.7587	2.1581	2.6214	4.5598	4.1196	1.0891	1.0928	1.0909
H8	1.0923	2.1841	3.4935	3.9406	3.4615	2.1786	5.4043		1.7675	2.4868	2.5348	4.3347	3.8111	4.1149	3.7962	2.5349	2.4870	5.9300	5.6090	6.0213
H9	1.0938	2.1684	2.8070	3.3554	2.8113	2.1667	4.5418	1.7675		3.0638	2.4915	3.8095	2.6283	3.9859	2.6864	2.4948	3.0628	5.1698	4.4304	5.2533
H10	2.1655	1.0941	2.1661	2.8074	3.3368	2.7952	4.2373	2.4868	3.0638		1.7644	2.4896	3.0667	2.5922	4.0009	3.8001	2.6101	4.9030	4.7628	4.4552
H11	2.1822	1.0918	2.1814	3.4957	3.9506	3.4868	4.7267	2.5348	2.4915	1.7644		2.5287	2.4973	3.7793	4.2145	4.3342	3.7965	5.6068	4.8825	4.9447
H12	3.4932	2.1837	1.0927	2.1756	3.4527	3.9224	2.8029	4.3347	3.8095	2.4896	2.5287		1.7684	2.4854	3.7802	4.9533	4.1339	3.7979	3.1455	2.6203
H13	2.8049	2.1715	1.0948	2.1592	2.7922	3.3308	2.7587	3.8111	2.6283	3.0667	2.4973	1.7684		3.0508	2.6601	4.1399	3.9916	3.7479	2.5471	3.1170
H14	3.3126	2.7761	2.1553	1.0932	2.0785	2.7004	2.1581	4.1149	3.9859	2.5922	3.7793	2.4854	3.0508		2.9323	3.6794	2.4984	2.4922	3.0636	2.4992
H15	2.8120	3.3742	2.7973	2.0692	1.0196	2.0750	2.6214	3.7962	2.6864	4.0009	4.2145	3.7802	2.6601	2.9323		2.3733	2.9439	2.8722	2.4794	3.6515
H16	2.1880	3.4897	3.9218	3.4000	2.1023	1.0907	4.5598	2.5349	2.4948	3.8001	4.3342	4.9533	4.1399	3.6794	2.3733		1.7650	4.6630	4.7422	5.4880
H17	2.1666	2.7925	3.3253	2.7294	2.0896	1.0922	4.1196	2.4870	3.0628	2.6101	3.7965	4.1339	3.9916	2.4984	2.9439	1.7650		4.2602	4.6706	4.8175
H18	4.9386	4.7004	3.4937	2.1600	2.6470	4.0581	1.0891	5.9300	5.1698	4.9030	5.6068	3.7979	3.7479	2.4922	2.8722	4.6630	4.2602		1.7729	1.7798
H19	4.5224	4.2086	2.7937	2.1678	2.7435	4.1176	1.0928	5.6090	4.4304	4.7628	4.8825	3.1455	2.5471	3.0636	2.4794	4.7422	4.6706	1.7729		1.7707
H20	5.0165	4.2557	2.8152	2.1774	3.4143	4.6328	1.0909	6.0213	5.2533	4.4552	4.9447	2.6203	3.1170	2.4992	3.6515	5.4880	4.8175	1.7798	1.7707

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	110.389	C1	C2	H10	108.990
C1	C2	H11	110.427	C1	C6	N5	112.928
C1	C6	H16	110.942	C1	C6	H17	109.169
C2	C1	C6	109.938	C2	C1	H8	110.552
C2	C1	H9	109.225	C2	C3	C4	110.749
C2	C3	H12	110.454	C2	C3	H13	109.377
C3	C2	H10	108.995	C3	C2	H11	110.330
C3	C4	N5	112.101	C3	C4	C7	112.051
C3	C4	H14	108.246	C4	C3	H12	109.848
C4	C3	H13	108.453	C4	N5	C6	112.520
C4	N5	H15	109.844	C4	C7	H18	109.548
C4	C7	H19	109.946	C4	C7	H20	110.817
N5	C4	C7	108.781	N5	C4	H14	106.303
N5	C6	H16	108.390	N5	C6	H17	107.316
C6	C1	H8	110.100	C6	C1	H9	109.078
C6	N5	H15	110.455	C7	C4	H14	109.164
H8	C1	H9	107.904	H10	C2	H11	107.644
H12	C3	H13	107.887	H16	C6	H17	107.915
H18	C7	H19	108.683	H18	C7	H20	109.453
H19	C7	H20	108.354

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/3-21G

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: CISD/3-21G

States and conformations

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