CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-289.329657
Energy at 298.15K	-289.346502
HF Energy	-289.329657
Nuclear repulsion energy	333.945108

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3372	0.50
2	A	3230	2922	36.94
3	A	3206	2900	92.26
4	A	3199	2894	66.78
5	A	3184	2881	96.87
6	A	3181	2878	81.94
7	A	3175	2872	64.24
8	A	3150	2849	54.68
9	A	3147	2847	35.76
10	A	3136	2837	33.54
11	A	3132	2833	12.05
12	A	3130	2831	17.95
13	A	3121	2823	8.70
14	A	1636	1480	19.87
15	A	1627	1472	1.29
16	A	1616	1462	5.84
17	A	1613	1459	3.83
18	A	1609	1455	7.38
19	A	1603	1450	0.82
20	A	1599	1447	10.29
21	A	1539	1392	7.07
22	A	1520	1375	8.91
23	A	1516	1371	1.93
24	A	1504	1360	0.18
25	A	1490	1347	1.47
26	A	1481	1340	2.81
27	A	1450	1311	0.37
28	A	1411	1276	3.40
29	A	1389	1256	5.63
30	A	1350	1221	7.40
31	A	1297	1174	3.89
32	A	1273	1152	13.36
33	A	1234	1116	28.52
34	A	1191	1078	8.24
35	A	1183	1070	2.84
36	A	1132	1024	3.24
37	A	1077	974	3.90
38	A	1048	948	0.49
39	A	1035	936	2.14
40	A	985	891	13.07
41	A	949	859	0.49
42	A	913	826	17.19
43	A	906	820	11.49
44	A	862	780	21.03
45	A	804	727	61.04
46	A	603	546	1.46
47	A	504	456	4.45
48	A	490	443	1.18
49	A	457	414	0.84
50	A	353	319	1.00
51	A	337	305	0.87
52	A	265	239	2.03
53	A	240	217	1.04
54	A	161	145	0.83

Unscaled Zero Point Vibrational Energy (zpe) 43483.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 39335.4 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 HF/daug-cc-pVTZ

A	B	C
0.14542	0.07596	0.05496

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.868	-0.059	0.289
C2	-1.216	1.235	-0.193
C3	0.270	1.261	0.164
C4	0.986	0.001	-0.330
N5	0.330	-1.223	0.109
C6	-1.085	-1.272	-0.209
C7	2.450	-0.026	0.081
H8	-2.899	-0.117	-0.048
H9	-1.891	-0.070	1.377
H10	-1.326	1.309	-1.273
H11	-1.721	2.097	0.229
H12	0.742	2.144	-0.257
H13	0.382	1.329	1.245
H14	0.942	-0.001	-1.417
H15	0.464	-1.345	1.092
H16	-1.497	-2.187	0.200
H17	-1.182	-1.343	-1.289
H18	2.942	-0.903	-0.319
H19	2.547	-0.048	1.163
H20	2.969	0.856	-0.277

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		1.5272	2.5159	2.9219	2.4939	1.5275	4.3237	1.0855	1.0879	2.1462	2.1615	3.4587	2.8115	3.2882	2.7822	2.1617	2.1472	4.9218	4.5015	4.9555
C2	1.5272		1.5282	2.5284	2.9191	2.5106	3.8865	2.1630	2.1504	1.0876	1.0845	2.1593	2.1517	2.7717	3.3365	3.4557	2.8014	4.6773	4.2011	4.2029
C3	2.5159	1.5282		1.5322	2.4852	2.8973	2.5334	3.4613	2.8131	2.1474	2.1598	1.0856	1.0887	2.1323	2.7737	3.8747	3.3168	3.4727	2.8110	2.7650
C4	2.9219	2.5284	1.5322		1.4561	2.4346	1.5207	3.8970	3.3468	2.8191	3.4694	2.1584	2.1475	1.0880	2.0266	3.3520	2.7252	2.1545	2.1609	2.1596
N5	2.4939	2.9191	2.4852	1.4561		1.4517	2.4347	3.4164	2.8053	3.3261	3.9037	3.4112	2.7936	2.0486	0.9992	2.0683	2.0631	2.6663	2.7214	3.3811
C6	1.5275	2.5106	2.8973	2.4346	1.4517		3.7600	2.1562	2.1470	2.8025	3.4563	3.8743	3.3219	2.6804	2.0246	1.0833	1.0865	4.0461	4.0717	4.5793
C7	4.3237	3.8865	2.5334	1.5207	2.4347	3.7600		5.3510	4.5309	4.2277	4.6825	2.7821	2.7327	2.1266	2.5896	4.5019	4.0995	1.0823	1.0863	1.0838
H8	1.0855	2.1630	3.4613	3.8970	3.4164	2.1562	5.3510		1.7454	2.4509	2.5223	4.2900	3.8110	4.0787	3.7574	2.5120	2.4476	5.8997	5.5795	5.9519
H9	1.0879	2.1504	2.8131	3.3468	2.8053	2.1470	4.5309	1.7454		3.0401	2.4579	3.8082	2.6729	3.9798	2.6938	2.4536	3.0380	5.1897	4.4441	5.2169
H10	2.1462	1.0876	2.1474	2.8191	3.3261	2.8025	4.2277	2.4509	3.0401		1.7410	2.4501	3.0420	2.6230	3.9803	3.7976	2.6565	4.9011	4.7726	4.4317
H11	2.1615	1.0845	2.1598	3.4694	3.9037	3.4563	4.6825	2.5223	2.4579	1.7410		2.5106	2.4582	3.7687	4.1674	4.2894	3.7983	5.5717	4.8676	4.8777
H12	3.4587	2.1593	1.0856	2.1584	3.4112	3.8743	2.7821	4.2900	3.8082	2.4501	2.5106		1.7453	2.4474	3.7509	4.8966	4.1141	3.7589	3.1751	2.5730
H13	2.8115	2.1517	1.0887	2.1475	2.7936	3.3219	2.7327	3.8110	2.6729	3.0420	2.4582	1.7453		3.0284	2.6804	4.1215	4.0010	3.7393	2.5680	3.0387
H14	3.2882	2.7717	2.1323	1.0880	2.0486	2.6804	2.1266	4.0787	3.9798	2.6230	3.7687	2.4474	3.0284		2.8863	3.6527	2.5154	2.4541	3.0396	2.4786
H15	2.7822	3.3365	2.7737	2.0266	0.9992	2.0246	2.5896	3.7574	2.6938	3.9803	4.1674	3.7509	2.6804	2.8863		2.3134	2.8946	2.8854	2.4550	3.6045
H16	2.1617	3.4557	3.8747	3.3520	2.0683	1.0833	4.5019	2.5120	2.4536	3.7976	4.2894	4.8966	4.1215	3.6527	2.3134		1.7402	4.6507	4.6756	5.4252
H17	2.1472	2.8014	3.3168	2.7252	2.0631	1.0865	4.0995	2.4476	3.0380	2.6565	3.7983	4.1141	4.0010	2.5154	2.8946	1.7402		4.2597	4.6473	4.8050
H18	4.9218	4.6773	3.4727	2.1545	2.6663	4.0461	1.0823	5.8997	5.1897	4.9011	5.5717	3.7589	3.7393	2.4541	2.8854	4.6507	4.2597		1.7553	1.7592
H19	4.5015	4.2011	2.8110	2.1609	2.7214	4.0717	1.0863	5.5795	4.4441	4.7726	4.8676	3.1751	2.5680	3.0396	2.4550	4.6756	4.6473	1.7553		1.7520
H20	4.9555	4.2029	2.7650	2.1596	3.3811	4.5793	1.0838	5.9519	5.2169	4.4317	4.8777	2.5730	3.0387	2.4786	3.6045	5.4252	4.8050	1.7592	1.7520

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	110.863	C1	C2	H10	109.175
C1	C2	H11	110.565	C1	C6	N5	113.645
C1	C6	H16	110.633	C1	C6	H17	109.293
C2	C1	C6	110.543	C2	C1	H8	110.625
C2	C1	H9	109.480	C2	C3	C4	111.418
C2	C3	H12	110.259	C2	C3	H13	109.475
C3	C2	H10	109.204	C3	C2	H11	110.365
C3	C4	N5	112.512	C3	C4	C7	112.163
C3	C4	H14	107.734	C4	C3	H12	109.910
C4	C3	H13	108.875	C4	N5	C6	113.704
C4	N5	H15	109.853	C4	C7	H18	110.593
C4	C7	H19	110.867	C4	C7	H20	110.913
N5	C4	C7	109.724	N5	C4	H14	106.362
N5	C6	H16	108.479	N5	C6	H17	107.876
C6	C1	H8	110.059	C6	C1	H9	109.195
C6	N5	H15	110.025	C7	C4	H14	108.062
H8	C1	H9	106.856	H10	C2	H11	106.558
H12	C3	H13	106.782	H16	C6	H17	106.646
H18	C7	H19	108.078	H18	C7	H20	108.608
H19	C7	H20	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.785
2	C	-0.606
3	C	-0.761
4	C	0.634
5	N	-0.512
6	C	-0.680
7	C	-1.239
8	H	0.247
9	H	0.359
10	H	0.354
11	H	0.286
12	H	0.330
13	H	0.286
14	H	0.276
15	H	-0.120
16	H	0.448
17	H	0.437
18	H	0.313
19	H	0.431
20	H	0.302

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.520	0.866	0.498	1.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.253	1.752	0.299
y	1.752	-48.695	-1.487
z	0.299	-1.487	-44.408

Traceless
	x	y	z
x	0.299	1.752	0.299
y	1.752	-3.365	-1.487
z	0.299	-1.487	3.066

Polar
3z²-r²	6.131
x²-y²	2.442
xy	1.752
xz	0.299
yz	-1.487

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.282	0.108	0.065
y	0.108	11.032	-0.054
z	0.065	-0.054	9.867

<r²> (average value of r²) Å²

<r²>	229.931
(<r²>)^1/2	15.163

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

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

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