CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-291.139073
Energy at 298.15K	-291.155314
HF Energy	-291.139073
Nuclear repulsion energy	331.769039

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3408	3360	3.01
2	A	3061	3018	28.09
3	A	3037	2994	52.63
4	A	3013	2970	66.83
5	A	3006	2964	59.39
6	A	2999	2957	78.02
7	A	2995	2953	61.80
8	A	2971	2930	44.27
9	A	2957	2916	54.29
10	A	2954	2913	18.67
11	A	2950	2909	25.28
12	A	2946	2905	33.52
13	A	2929	2888	12.31
14	A	1476	1456	6.14
15	A	1470	1450	3.14
16	A	1469	1449	6.54
17	A	1459	1439	10.40
18	A	1455	1434	3.19
19	A	1451	1431	0.55
20	A	1441	1421	7.92
21	A	1380	1361	8.04
22	A	1361	1342	1.99
23	A	1352	1333	4.77
24	A	1346	1327	1.64
25	A	1337	1318	0.36
26	A	1332	1314	2.85
27	A	1309	1291	0.66
28	A	1277	1259	3.81
29	A	1259	1241	4.18
30	A	1213	1196	6.19
31	A	1171	1155	4.10
32	A	1150	1133	9.78
33	A	1098	1083	15.39
34	A	1084	1069	6.34
35	A	1069	1054	14.49
36	A	1044	1029	4.87
37	A	980	966	4.92
38	A	954	940	0.49
39	A	941	928	0.57
40	A	904	891	15.15
41	A	868	856	1.58
42	A	833	822	0.11
43	A	819	808	24.73
44	A	790	779	18.04
45	A	725	715	60.32
46	A	552	544	1.61
47	A	463	457	3.88
48	A	453	446	1.50
49	A	422	416	0.96
50	A	326	321	0.76
51	A	312	308	0.83
52	A	240	237	1.97
53	A	211	209	0.78
54	A	145	143	0.87

Unscaled Zero Point Vibrational Energy (zpe) 40083.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 39522.5 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 B97D3/cc-pVTZ

A	B	C
0.14343	0.07521	0.05440

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.877	-0.057	0.293
C2	-1.222	1.239	-0.197
C3	0.268	1.267	0.166
C4	0.991	0.003	-0.332
N5	0.340	-1.243	0.108
C6	-1.092	-1.277	-0.210
C7	2.460	-0.021	0.080
H8	-2.921	-0.114	-0.041
H9	-1.891	-0.068	1.392
H10	-1.325	1.302	-1.290
H11	-1.734	2.115	0.217
H12	0.748	2.162	-0.249
H13	0.380	1.322	1.260
H14	0.936	-0.002	-1.432
H15	0.457	-1.326	1.117
H16	-1.511	-2.204	0.195
H17	-1.183	-1.337	-1.304
H18	2.950	-0.923	-0.297
H19	2.552	-0.015	1.174
H20	2.989	0.857	-0.303

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		1.5327	2.5238	2.9365	2.5216	1.5356	4.3422	1.0975	1.0994	2.1580	2.1774	3.4799	2.8164	3.3004	2.7824	2.1807	2.1612	4.9395	4.5163	4.9871
C2	1.5327		1.5336	2.5384	2.9482	2.5191	3.9007	2.1782	2.1637	1.0994	1.0961	2.1760	2.1666	2.7786	3.3358	3.4777	2.8041	4.6993	4.2062	4.2292
C3	2.5238	1.5336		1.5391	2.5109	2.9084	2.5432	3.4815	2.8187	2.1587	2.1753	1.0976	1.1002	2.1472	2.7682	3.9005	3.3237	3.4929	2.8060	2.7913
C4	2.9365	2.5384	1.5391		1.4727	2.4477	1.5252	3.9251	3.3597	2.8234	3.4917	2.1743	2.1559	1.1013	2.0376	3.3782	2.7328	2.1664	2.1689	2.1730
N5	2.5216	2.9482	2.5109	1.4727		1.4674	2.4463	3.4545	2.8301	3.3473	3.9482	3.4474	2.8118	2.0654	1.0190	2.0883	2.0794	2.6601	2.7451	3.4050
C6	1.5356	2.5191	2.9084	2.4477	1.4674		3.7779	2.1741	2.1605	2.8056	3.4780	3.9001	3.3287	2.6889	2.0403	1.0958	1.0994	4.0580	4.0970	4.6060
C7	4.3422	3.9007	2.5432	1.5252	2.4463	3.7779		5.3829	4.5446	4.2369	4.7085	2.7931	2.7421	2.1467	2.6054	4.5329	4.1131	1.0937	1.0976	1.0947
H8	1.0975	2.1782	3.4815	3.9251	3.4545	2.1741	5.3829		1.7652	2.4727	2.5382	4.3231	3.8279	4.1020	3.7715	2.5323	2.4722	5.9320	5.6074	5.9953
H9	1.0994	2.1637	2.8187	3.3597	2.8301	2.1605	4.5446	1.7652		3.0643	2.4835	3.8250	2.6663	3.9967	2.6789	2.4784	3.0629	5.1983	4.4491	5.2484
H10	2.1580	1.0994	2.1587	2.8234	3.3473	2.8056	4.2369	2.4727	3.0643		1.7602	2.4743	3.0671	2.6141	3.9849	3.8126	2.6432	4.9203	4.7788	4.4479
H11	2.1774	1.0961	2.1753	3.4917	3.9482	3.4780	4.7085	2.5382	2.4835	1.7602		2.5266	2.4872	3.7857	4.1780	4.3248	3.8120	5.6065	4.8811	4.9156
H12	3.4799	2.1760	1.0976	2.1743	3.4474	3.9001	2.7931	4.3231	3.8250	2.4743	2.5266		1.7650	2.4734	3.7574	4.9363	4.1337	3.7899	3.1646	2.5934
H13	2.8164	2.1666	1.1002	2.1559	2.8118	3.3287	2.7421	3.8279	2.6663	3.0671	2.4872	1.7650		3.0507	2.6538	4.1409	4.0109	3.7507	2.5519	3.0762
H14	3.3004	2.7786	2.1472	1.1013	2.0654	2.6889	2.1467	4.1020	3.9967	2.6141	3.7857	2.4734	3.0507		2.9121	3.6725	2.5080	2.4879	3.0663	2.4958
H15	2.7824	3.3358	2.7682	2.0376	1.0190	2.0403	2.6054	3.7715	2.6789	3.9849	4.1780	3.7574	2.6538	2.9121		2.3443	2.9244	2.8941	2.4723	3.6323
H16	2.1807	3.4777	3.9005	3.3782	2.0883	1.0958	4.5329	2.5323	2.4784	3.8126	4.3248	4.9363	4.1409	3.6725	2.3443		1.7627	4.6676	4.7184	5.4657
H17	2.1612	2.8041	3.3237	2.7328	2.0794	1.0994	4.1131	2.4722	3.0629	2.6432	3.8120	4.1337	4.0109	2.5080	2.9244	1.7627		4.2739	4.6734	4.8193
H18	4.9395	4.6993	3.4929	2.1664	2.6601	4.0580	1.0937	5.9320	5.1983	4.9203	5.6065	3.7899	3.7507	2.4879	2.8941	4.6676	4.2739		1.7742	1.7805
H19	4.5163	4.2062	2.8060	2.1689	2.7451	4.0970	1.0976	5.6074	4.4491	4.7788	4.8811	3.1646	2.5519	3.0663	2.4723	4.7184	4.6734	1.7742		1.7696
H20	4.9871	4.2292	2.7913	2.1730	3.4050	4.6060	1.0947	5.9953	5.2484	4.4479	4.9156	2.5934	3.0762	2.4958	3.6323	5.4657	4.8193	1.7805	1.7696

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	110.879	C1	C2	H10	108.961
C1	C2	H11	110.794	C1	C6	N5	113.952
C1	C6	H16	110.950	C1	C6	H17	109.109
C2	C1	C6	110.370	C2	C1	H8	110.738
C2	C1	H9	109.500	C2	C3	C4	111.428
C2	C3	H12	110.467	C2	C3	H13	109.579
C3	C2	H10	108.928	C3	C2	H11	110.616
C3	C4	N5	112.769	C3	C4	C7	112.258
C3	C4	H14	107.627	C4	C3	H12	110.156
C4	C3	H13	108.316	C4	N5	C6	112.629
C4	N5	H15	108.135	C4	C7	H18	110.589
C4	C7	H19	110.493	C4	C7	H20	111.136
N5	C4	C7	109.569	N5	C4	H14	105.810
N5	C6	H16	108.460	N5	C6	H17	107.332
C6	C1	H8	110.429	C6	C1	H9	108.902
C6	N5	H15	108.703	C7	C4	H14	108.501
H8	C1	H9	106.816	H10	C2	H11	106.536
H12	C3	H13	106.757	H16	C6	H17	106.731
H18	C7	H19	108.046	H18	C7	H20	108.813
H19	C7	H20	107.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.132
3	C	-0.118
4	C	0.070
5	N	-0.189
6	C	-0.073
7	C	-0.269
8	H	0.062
9	H	0.055
10	H	0.062
11	H	0.071
12	H	0.061
13	H	0.048
14	H	0.052
15	H	0.073
16	H	0.071
17	H	0.058
18	H	0.086
19	H	0.066
20	H	0.076

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

	x	y	z	Total
	-0.450	0.739	0.460	0.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.293	1.582	0.273
y	1.582	-48.392	-1.386
z	0.273	-1.386	-44.576

Traceless
	x	y	z
x	0.191	1.582	0.273
y	1.582	-2.958	-1.386
z	0.273	-1.386	2.767

Polar
3z²-r²	5.534
x²-y²	2.100
xy	1.582
xz	0.273
yz	-1.386

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

	x	y	z
x	13.476	0.187	0.066
y	0.187	11.760	-0.081
z	0.066	-0.081	10.553

<r²> (average value of r²) Å²

<r²>	232.077
(<r²>)^1/2	15.234

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

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