CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-291.134456
Energy at 298.15K	-291.150716
HF Energy	-291.134456
Nuclear repulsion energy	331.508435

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3411	3361	2.86
2	A	3065	3021	27.68
3	A	3040	2996	54.18
4	A	3018	2974	63.93
5	A	3010	2967	60.79
6	A	3002	2959	76.63
7	A	2998	2955	60.03
8	A	2973	2931	44.53
9	A	2961	2918	56.03
10	A	2957	2915	17.79
11	A	2953	2911	25.74
12	A	2949	2907	31.78
13	A	2935	2893	11.52
14	A	1480	1459	6.87
15	A	1474	1452	4.00
16	A	1472	1451	6.30
17	A	1462	1441	10.83
18	A	1457	1436	4.52
19	A	1454	1433	1.09
20	A	1445	1424	8.42
21	A	1385	1365	8.64
22	A	1366	1346	3.38
23	A	1356	1336	3.27
24	A	1350	1330	1.98
25	A	1340	1320	0.37
26	A	1338	1319	2.78
27	A	1312	1293	0.65
28	A	1281	1262	3.47
29	A	1262	1244	4.41
30	A	1216	1199	6.37
31	A	1172	1155	3.71
32	A	1153	1137	9.85
33	A	1101	1085	14.30
34	A	1085	1070	6.21
35	A	1069	1053	16.72
36	A	1046	1031	4.78
37	A	983	969	5.08
38	A	955	941	0.52
39	A	943	929	0.42
40	A	905	892	15.04
41	A	871	858	1.96
42	A	834	822	0.13
43	A	821	809	23.38
44	A	791	780	20.11
45	A	725	715	68.28
46	A	554	546	2.04
47	A	466	459	4.77
48	A	454	448	1.25
49	A	423	417	0.97
50	A	329	324	0.83
51	A	314	310	0.96
52	A	243	239	2.37
53	A	214	211	0.78
54	A	147	145	1.00

Unscaled Zero Point Vibrational Energy (zpe) 40159.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 39580.9 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/TZVP

A	B	C
0.14322	0.07509	0.05432

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.879	-0.056	0.294
C2	-1.222	1.240	-0.197
C3	0.269	1.267	0.166
C4	0.992	0.002	-0.333
N5	0.340	-1.244	0.107
C6	-1.094	-1.277	-0.210
C7	2.461	-0.021	0.081
H8	-2.924	-0.113	-0.039
H9	-1.892	-0.066	1.395
H10	-1.326	1.303	-1.291
H11	-1.734	2.117	0.218
H12	0.750	2.163	-0.251
H13	0.381	1.324	1.260
H14	0.939	-0.002	-1.434
H15	0.461	-1.333	1.116
H16	-1.513	-2.205	0.195
H17	-1.186	-1.338	-1.305
H18	2.956	-0.918	-0.304
H19	2.553	-0.022	1.176
H20	2.988	0.863	-0.295

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		1.5336	2.5253	2.9391	2.5234	1.5367	4.3449	1.0987	1.1005	2.1598	2.1789	3.4822	2.8180	3.3059	2.7895	2.1828	2.1631	4.9473	4.5184	4.9872
C2	1.5336		1.5346	2.5406	2.9499	2.5202	3.9028	2.1799	2.1653	1.1006	1.0973	2.1775	2.1682	2.7824	3.3437	3.4801	2.8057	4.7038	4.2104	4.2276
C3	2.5253	1.5346		1.5405	2.5127	2.9101	2.5439	3.4841	2.8202	2.1606	2.1766	1.0988	1.1013	2.1492	2.7753	3.9032	3.3263	3.4954	2.8104	2.7871
C4	2.9391	2.5406	1.5405		1.4736	2.4497	1.5262	3.9288	3.3624	2.8259	3.4946	2.1759	2.1583	1.1022	2.0407	3.3808	2.7358	2.1688	2.1710	2.1737
N5	2.5234	2.9499	2.5127	1.4736		1.4684	2.4488	3.4571	2.8327	3.3491	3.9510	3.4498	2.8148	2.0680	1.0200	2.0896	2.0810	2.6685	2.7449	3.4080
C6	1.5367	2.5202	2.9101	2.4497	1.4684		3.7813	2.1757	2.1628	2.8068	3.4802	3.9025	3.3313	2.6937	2.0440	1.0968	1.1003	4.0668	4.0980	4.6092
C7	4.3449	3.9028	2.5439	1.5262	2.4488	3.7813		5.3870	4.5466	4.2400	4.7106	2.7940	2.7428	2.1475	2.6065	4.5367	4.1179	1.0948	1.0987	1.0959
H8	1.0987	2.1799	3.4841	3.9288	3.4571	2.1757	5.3870		1.7675	2.4748	2.5404	4.3264	3.8307	4.1086	3.7791	2.5345	2.4740	5.9408	5.6106	5.9970
H9	1.1005	2.1653	2.8202	3.3624	2.8327	2.1628	4.5466	1.7675		3.0671	2.4849	3.8276	2.6672	4.0022	2.6869	2.4817	3.0661	5.2069	4.4500	5.2466
H10	2.1598	1.1006	2.1606	2.8259	3.3491	2.8068	4.2400	2.4748	3.0671		1.7626	2.4759	3.0699	2.6181	3.9923	3.8150	2.6442	4.9240	4.7842	4.4490
H11	2.1789	1.0973	2.1766	3.4946	3.9510	3.4802	4.7106	2.5404	2.4849	1.7626		2.5283	2.4882	3.7902	4.1872	4.3282	3.8148	5.6111	4.8859	4.9124
H12	3.4822	2.1775	1.0988	2.1759	3.4498	3.9025	2.7940	4.3264	3.8276	2.4759	2.5283		1.7673	2.4739	3.7649	4.9398	4.1364	3.7897	3.1716	2.5881
H13	2.8180	2.1682	1.1013	2.1583	2.8148	3.3313	2.7428	3.8307	2.6672	3.0699	2.4882	1.7673		3.0538	2.6622	4.1445	4.0145	3.7552	2.5560	3.0701
H14	3.3059	2.7824	2.1492	1.1022	2.0680	2.6937	2.1475	4.1086	4.0022	2.6181	3.7902	2.4739	3.0538		2.9160	3.6778	2.5137	2.4869	3.0686	2.4982
H15	2.7895	3.3437	2.7753	2.0407	1.0200	2.0440	2.6065	3.7791	2.6869	3.9923	4.1872	3.7649	2.6622	2.9160		2.3464	2.9279	2.9007	2.4698	3.6334
H16	2.1828	3.4801	3.9032	3.3808	2.0896	1.0968	4.5367	2.5345	2.4817	3.8150	4.3282	4.9398	4.1445	3.6778	2.3464		1.7637	4.6780	4.7185	5.4698
H17	2.1631	2.8057	3.3263	2.7358	2.0810	1.1003	4.1179	2.4740	3.0661	2.6442	3.8148	4.1364	4.0145	2.5137	2.9279	1.7637		4.2823	4.6762	4.8254
H18	4.9473	4.7038	3.4954	2.1688	2.6685	4.0668	1.0948	5.9408	5.2069	4.9240	5.6111	3.7897	3.7552	2.4869	2.9007	4.6780	4.2823		1.7766	1.7817
H19	4.5184	4.2104	2.8104	2.1710	2.7449	4.0980	1.0987	5.6106	4.4500	4.7842	4.8859	3.1716	2.5560	3.0686	2.4698	4.7185	4.6762	1.7766		1.7713
H20	4.9872	4.2276	2.7871	2.1737	3.4080	4.6092	1.0959	5.9970	5.2466	4.4490	4.9124	2.5881	3.0701	2.4982	3.6334	5.4698	4.8254	1.7817	1.7713

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	110.783	C1	C2	H10	109.044
C1	C2	H11	110.738	C1	C6	N5	114.202
C1	C6	H16	110.857	C1	C6	H17	109.109
C2	C1	C6	110.339	C2	C1	H8	110.729
C2	C1	H9	109.475	C2	C3	C4	111.416
C2	C3	H12	110.466	C2	C3	H13	109.586
C3	C2	H10	109.042	C3	C2	H11	110.486
C3	C4	N5	112.929	C3	C4	C7	112.102
C3	C4	H14	107.678	C4	C3	H12	109.933
C4	C3	H13	108.422	C4	N5	C6	112.750
C4	N5	H15	108.477	C4	C7	H18	110.608
C4	C7	H19	110.543	C4	C7	H20	110.931
N5	C4	C7	109.426	N5	C4	H14	105.908
N5	C6	H16	108.221	N5	C6	H17	107.353
C6	C1	H8	110.185	C6	C1	H9	109.075
C6	N5	H15	109.128	C7	C4	H14	108.506
H8	C1	H9	106.962	H10	C2	H11	106.635
H12	C3	H13	106.890	H16	C6	H17	106.785
H18	C7	H19	108.179	H18	C7	H20	108.844
H19	C7	H20	107.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.171
3	C	-0.176
4	C	-0.121
5	N	-0.185
6	C	-0.219
7	C	-0.322
8	H	0.098
9	H	0.084
10	H	0.091
11	H	0.111
12	H	0.099
13	H	0.077
14	H	0.098
15	H	0.172
16	H	0.120
17	H	0.098
18	H	0.125
19	H	0.093
20	H	0.105

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

	x	y	z	Total
	-0.498	0.847	0.499	1.102
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.220	1.749	0.300
y	1.749	-48.766	-1.507
z	0.300	-1.507	-44.669

Traceless
	x	y	z
x	0.497	1.749	0.300
y	1.749	-3.322	-1.507
z	0.300	-1.507	2.825

Polar
3z²-r²	5.649
x²-y²	2.546
xy	1.749
xz	0.300
yz	-1.507

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

	x	y	z
x	13.290	0.190	0.060
y	0.190	11.716	-0.080
z	0.060	-0.080	10.584

<r²> (average value of r²) Å²

<r²>	232.471
(<r²>)^1/2	15.247

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

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

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