CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-291.163981
Energy at 298.15K	-291.180448
HF Energy	-291.163981
Nuclear repulsion energy	332.391142

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3550	3381	0.31
2	A	3161	3010	23.39
3	A	3132	2983	46.17
4	A	3112	2963	53.92
5	A	3106	2958	49.45
6	A	3100	2952	59.59
7	A	3096	2948	52.04
8	A	3054	2908	40.21
9	A	3045	2900	51.54
10	A	3042	2897	36.96
11	A	3041	2896	28.28
12	A	3033	2888	32.80
13	A	3023	2879	9.57
14	A	1519	1446	17.51
15	A	1512	1440	4.55
16	A	1509	1437	6.21
17	A	1499	1427	7.81
18	A	1494	1423	11.14
19	A	1492	1421	2.80
20	A	1481	1411	12.70
21	A	1429	1361	12.76
22	A	1407	1339	5.11
23	A	1402	1335	4.25
24	A	1393	1326	0.94
25	A	1374	1308	2.00
26	A	1373	1307	0.39
27	A	1342	1278	1.20
28	A	1315	1252	3.48
29	A	1296	1234	4.85
30	A	1263	1203	9.66
31	A	1205	1148	6.55
32	A	1191	1134	12.66
33	A	1167	1111	17.75
34	A	1125	1071	3.16
35	A	1119	1065	4.77
36	A	1082	1031	3.18
37	A	1010	962	5.48
38	A	990	943	0.21
39	A	976	929	1.77
40	A	930	885	11.03
41	A	898	855	3.03
42	A	868	826	2.69
43	A	852	812	29.45
44	A	817	778	14.26
45	A	756	720	80.53
46	A	571	544	1.56
47	A	485	461	6.53
48	A	466	443	1.12
49	A	433	413	1.17
50	A	338	322	1.22
51	A	326	311	0.91
52	A	254	242	3.22
53	A	223	213	0.38
54	A	153	146	0.92

Unscaled Zero Point Vibrational Energy (zpe) 41413.1 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 39437.7 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 wB97X-D/6-31+G**

A	B	C
0.14399	0.07552	0.05463

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.874	-0.058	0.289
C2	-1.219	1.239	-0.196
C3	0.269	1.263	0.168
C4	0.989	-0.000	-0.330
N5	0.335	-1.235	0.120
C6	-1.089	-1.274	-0.214
C7	2.458	-0.023	0.076
H8	-2.916	-0.115	-0.046
H9	-1.891	-0.072	1.388
H10	-1.323	1.307	-1.288
H11	-1.731	2.112	0.223
H12	0.750	2.156	-0.249
H13	0.381	1.322	1.261
H14	0.930	-0.010	-1.429
H15	0.443	-1.312	1.130
H16	-1.511	-2.204	0.181
H17	-1.169	-1.331	-1.309
H18	2.948	-0.919	-0.315
H19	2.558	-0.028	1.168
H20	2.983	0.860	-0.302

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		1.5315	2.5207	2.9296	2.5092	1.5329	4.3375	1.0961	1.0996	2.1573	2.1760	3.4752	2.8174	3.2894	2.7662	2.1792	2.1612	4.9357	4.5185	4.9782
C2	1.5315		1.5325	2.5353	2.9388	2.5167	3.8972	2.1761	2.1628	1.0992	1.0954	2.1729	2.1661	2.7752	3.3213	3.4757	2.8009	4.6944	4.2111	4.2206
C3	2.5207	1.5325		1.5367	2.4996	2.9035	2.5404	3.4775	2.8173	2.1578	2.1736	1.0964	1.1009	2.1467	2.7551	3.8977	3.3133	3.4886	2.8120	2.7834
C4	2.9296	2.5353	1.5367		1.4677	2.4401	1.5245	3.9169	3.3540	2.8230	3.4877	2.1710	2.1565	1.1007	2.0379	3.3716	2.7173	2.1643	2.1701	2.1719
N5	2.5092	2.9388	2.4996	1.4677		1.4636	2.4445	3.4431	2.8139	3.3458	3.9351	3.4362	2.8009	2.0627	1.0193	2.0864	2.0766	2.6675	2.7377	3.4022
C6	1.5329	2.5167	2.9035	2.4401	1.4636		3.7723	2.1705	2.1582	2.8056	3.4746	3.8925	3.3290	2.6746	2.0390	1.0949	1.0987	4.0541	4.0944	4.5981
C7	4.3375	3.8972	2.5404	1.5245	2.4445	3.7723		5.3764	4.5427	4.2337	4.7041	2.7880	2.7438	2.1445	2.6141	4.5301	4.0964	1.0930	1.0974	1.0944
H8	1.0961	2.1761	3.4775	3.9169	3.4431	2.1705	5.3764		1.7637	2.4707	2.5375	4.3174	3.8274	4.0892	3.7554	2.5277	2.4752	5.9254	5.6078	5.9847
H9	1.0996	2.1628	2.8173	3.3540	2.8139	2.1582	4.5427	1.7637		3.0637	2.4807	3.8232	2.6686	3.9877	2.6557	2.4796	3.0628	5.1993	4.4541	5.2417
H10	2.1573	1.0992	2.1578	2.8230	3.3458	2.8056	4.2337	2.4707	3.0637		1.7599	2.4691	3.0665	2.6137	3.9786	3.8107	2.6427	4.9137	4.7831	4.4400
H11	2.1760	1.0954	2.1736	3.4877	3.9351	3.4746	4.7041	2.5375	2.4807	1.7599		2.5255	2.4828	3.7836	4.1568	4.3221	3.8103	5.6009	4.8857	4.9055
H12	3.4752	2.1729	1.0964	2.1710	3.4362	3.8925	2.7880	4.3174	3.8232	2.4691	2.5255		1.7641	2.4733	3.7454	4.9304	4.1188	3.7805	3.1703	2.5827
H13	2.8174	2.1661	1.1009	2.1565	2.8009	3.3290	2.7438	3.8274	2.6686	3.0665	2.4828	1.7641		3.0522	2.6387	4.1454	4.0060	3.7543	2.5632	3.0700
H14	3.2894	2.7752	2.1467	1.1007	2.0627	2.6746	2.1445	4.0892	3.9877	2.6137	3.7836	2.4733	3.0522		2.9132	3.6564	2.4833	2.4780	3.0656	2.4981
H15	2.7662	3.3213	2.7551	2.0379	1.0193	2.0390	2.6141	3.7554	2.6557	3.9786	4.1568	3.7454	2.6387	2.9132		2.3486	2.9237	2.9186	2.4743	3.6358
H16	2.1792	3.4757	3.8977	3.3716	2.0864	1.0949	4.5301	2.5277	2.4796	3.8107	4.3221	4.9304	4.1454	3.6564	2.3486		1.7602	4.6674	4.7187	5.4605
H17	2.1612	2.8009	3.3133	2.7173	2.0766	1.0987	4.0964	2.4752	3.0628	2.6427	3.8103	4.1188	4.0060	2.4833	2.9237	1.7602		4.2554	4.6607	4.8011
H18	4.9357	4.6944	3.4886	2.1643	2.6675	4.0541	1.0930	5.9254	5.1993	4.9137	5.6009	3.7805	3.7543	2.4780	2.9186	4.6674	4.2554		1.7734	1.7788
H19	4.5185	4.2111	2.8120	2.1701	2.7377	4.0944	1.0974	5.6078	4.4541	4.7831	4.8857	3.1703	2.5632	3.0656	2.4743	4.7187	4.6607	1.7734		1.7695
H20	4.9782	4.2206	2.7834	2.1719	3.4022	4.5981	1.0944	5.9847	5.2417	4.4400	4.9055	2.5827	3.0700	2.4981	3.6358	5.4605	4.8011	1.7788	1.7695

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	110.715	C1	C2	H10	109.075
C1	C2	H11	110.765	C1	C6	N5	113.713
C1	C6	H16	110.960	C1	C6	H17	109.316
C2	C1	C6	110.427	C2	C1	H8	110.735
C2	C1	H9	109.483	C2	C3	C4	111.393
C2	C3	H12	110.398	C2	C3	H13	109.599
C3	C2	H10	109.045	C3	C2	H11	110.504
C3	C4	N5	112.580	C3	C4	C7	112.170
C3	C4	H14	107.822	C4	C3	H12	109.948
C4	C3	H13	108.564	C4	N5	C6	112.693
C4	N5	H15	108.713	C4	C7	H18	110.467
C4	C7	H19	110.669	C4	C7	H20	110.993
N5	C4	C7	109.545	N5	C4	H14	105.972
N5	C6	H16	108.405	N5	C6	H17	107.428
C6	C1	H8	110.197	C6	C1	H9	109.032
C6	N5	H15	109.099	C7	C4	H14	108.469
H8	C1	H9	106.886	H10	C2	H11	106.627
H12	C3	H13	106.813	H16	C6	H17	106.729
H18	C7	H19	108.118	H18	C7	H20	108.823
H19	C7	H20	107.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.347
2	C	-0.228
3	C	-0.306
4	C	-0.030
5	N	-0.416
6	C	-0.131
7	C	-0.638
8	H	0.147
9	H	0.148
10	H	0.150
11	H	0.150
12	H	0.145
13	H	0.146
14	H	0.144
15	H	0.297
16	H	0.147
17	H	0.147
18	H	0.176
19	H	0.147
20	H	0.152

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

	x	y	z	Total
	-0.564	0.950	0.530	1.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.759	1.948	0.349
y	1.948	-48.735	-1.607
z	0.349	-1.607	-44.396

Traceless
	x	y	z
x	0.806	1.948	0.349
y	1.948	-3.658	-1.607
z	0.349	-1.607	2.851

Polar
3z²-r²	5.702
x²-y²	2.976
xy	1.948
xz	0.349
yz	-1.607

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

	x	y	z
x	12.424	0.085	0.070
y	0.085	11.242	-0.037
z	0.070	-0.037	10.146

<r²> (average value of r²) Å²

<r²>	231.242
(<r²>)^1/2	15.207

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

using model chemistry: wB97X-D/6-31+G**

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: wB97X-D/6-31+G**

States and conformations

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