CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-291.234037
Energy at 298.15K	-291.250539
HF Energy	-291.234037
Nuclear repulsion energy	333.187960

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3375	0.50
2	A	3151	3009	22.17
3	A	3123	2982	45.43
4	A	3104	2965	53.43
5	A	3100	2960	44.33
6	A	3095	2955	54.80
7	A	3090	2951	49.00
8	A	3049	2912	38.33
9	A	3043	2906	49.44
10	A	3038	2901	19.77
11	A	3036	2899	32.50
12	A	3030	2894	23.29
13	A	3020	2884	7.76
14	A	1521	1452	15.57
15	A	1509	1441	4.08
16	A	1506	1438	6.61
17	A	1496	1429	9.91
18	A	1494	1427	8.05
19	A	1490	1423	1.89
20	A	1480	1414	10.46
21	A	1426	1362	11.74
22	A	1409	1346	2.93
23	A	1402	1339	5.56
24	A	1394	1331	0.55
25	A	1378	1316	1.51
26	A	1377	1315	0.62
27	A	1347	1286	1.22
28	A	1319	1259	2.75
29	A	1300	1241	5.11
30	A	1264	1208	9.26
31	A	1207	1153	5.35
32	A	1194	1140	11.43
33	A	1162	1109	20.25
34	A	1126	1075	4.61
35	A	1121	1070	4.64
36	A	1084	1035	3.30
37	A	1013	968	5.27
38	A	991	947	0.20
39	A	977	933	1.53
40	A	932	890	12.11
41	A	899	858	2.45
42	A	868	829	2.39
43	A	853	814	27.41
44	A	818	781	15.32
45	A	757	723	76.74
46	A	571	545	1.40
47	A	483	462	5.82
48	A	467	446	1.06
49	A	435	415	1.06
50	A	337	322	1.05
51	A	327	312	0.83
52	A	253	242	2.86
53	A	223	213	0.48
54	A	152	145	0.86

Unscaled Zero Point Vibrational Energy (zpe) 41385.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 39523.3 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/TZVP

A	B	C
0.14468	0.07588	0.05490

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.869	-0.056	0.289
C2	-1.214	1.236	-0.196
C3	0.270	1.259	0.167
C4	0.986	-0.001	-0.331
N5	0.334	-1.233	0.119
C6	-1.088	-1.270	-0.214
C7	2.451	-0.024	0.076
H8	-2.909	-0.112	-0.043
H9	-1.883	-0.070	1.386
H10	-1.317	1.302	-1.285
H11	-1.724	2.108	0.221
H12	0.750	2.150	-0.248
H13	0.382	1.316	1.257
H14	0.928	-0.009	-1.427
H15	0.440	-1.306	1.128
H16	-1.512	-2.196	0.179
H17	-1.169	-1.325	-1.305
H18	2.941	-0.917	-0.313
H19	2.547	-0.030	1.166
H20	2.975	0.857	-0.299

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		1.5273	2.5139	2.9219	2.5036	1.5287	4.3251	1.0931	1.0964	2.1513	2.1696	3.4658	2.8083	3.2821	2.7561	2.1726	2.1546	4.9229	4.5026	4.9640
C2	1.5273		1.5283	2.5278	2.9316	2.5089	3.8851	2.1700	2.1569	1.0961	1.0923	2.1671	2.1602	2.7671	3.3088	3.4652	2.7909	4.6809	4.1963	4.2075
C3	2.5139	1.5283		1.5325	2.4940	2.8958	2.5318	3.4680	2.8083	2.1517	2.1672	1.0933	1.0976	2.1406	2.7442	3.8878	3.3039	3.4781	2.8013	2.7739
C4	2.9219	2.5278	1.5325		1.4649	2.4338	1.5204	3.9068	3.3437	2.8134	3.4774	2.1653	2.1500	1.0975	2.0312	3.3640	2.7104	2.1585	2.1632	2.1665
N5	2.5036	2.9316	2.4940	1.4649		1.4609	2.4384	3.4352	2.8057	3.3361	3.9251	3.4283	2.7927	2.0595	1.0163	2.0826	2.0731	2.6612	2.7283	3.3942
C6	1.5287	2.5089	2.8958	2.4338	1.4609		3.7628	2.1650	2.1522	2.7957	3.4643	3.8822	3.3187	2.6691	2.0338	1.0920	1.0956	4.0451	4.0814	4.5866
C7	4.3251	3.8851	2.5318	1.5204	2.4384	3.7628		5.3616	4.5275	4.2202	4.6892	2.7789	2.7335	2.1389	2.6061	4.5202	4.0871	1.0902	1.0946	1.0916
H8	1.0931	2.1700	3.4680	3.9068	3.4352	2.1650	5.3616		1.7593	2.4645	2.5296	4.3058	3.8154	4.0803	3.7432	2.5194	2.4681	5.9107	5.5892	5.9682
H9	1.0964	2.1569	2.8083	3.3437	2.8057	2.1522	4.5275	1.7593		3.0553	2.4743	3.8113	2.6583	3.9769	2.6440	2.4730	3.0538	5.1836	4.4359	5.2244
H10	2.1513	1.0961	2.1517	2.8134	3.3361	2.7957	4.2202	2.4645	3.0553		1.7556	2.4630	3.0580	2.6047	3.9638	3.7975	2.6313	4.8989	4.7666	4.4264
H11	2.1696	1.0923	2.1672	3.4774	3.9251	3.4643	4.6892	2.5296	2.4743	1.7556		2.5179	2.4764	3.7722	4.1417	4.3093	3.7971	5.5845	4.8686	4.8896
H12	3.4658	2.1671	1.0933	2.1653	3.4283	3.8822	2.7789	4.3058	3.8113	2.4630	2.5179		1.7597	2.4661	3.7320	4.9177	4.1074	3.7691	3.1595	2.5735
H13	2.8083	2.1602	1.0976	2.1500	2.7927	3.3187	2.7335	3.8154	2.6583	3.0580	2.4764	1.7597		3.0430	2.6259	4.1337	3.9935	3.7417	2.5516	3.0588
H14	3.2821	2.7671	2.1406	1.0975	2.0595	2.6691	2.1389	4.0803	3.9769	2.6047	3.7722	2.4661	3.0430		2.9056	3.6490	2.4789	2.4721	3.0567	2.4920
H15	2.7561	3.3088	2.7442	2.0312	1.0163	2.0338	2.6061	3.7432	2.6440	3.9638	4.1417	3.7320	2.6259	2.9056		2.3458	2.9171	2.9120	2.4637	3.6247
H16	2.1726	3.4652	3.8878	3.3640	2.0826	1.0920	4.5202	2.5194	2.4730	3.7975	4.3093	4.9177	4.1337	3.6490	2.3458		1.7551	4.6587	4.7058	5.4482
H17	2.1546	2.7909	3.3039	2.7104	2.0731	1.0956	4.0871	2.4681	3.0538	2.6313	3.7971	4.1074	3.9935	2.4789	2.9171	1.7551		4.2475	4.6474	4.7903
H18	4.9229	4.6809	3.4781	2.1585	2.6612	4.0451	1.0902	5.9107	5.1836	4.8989	5.5845	3.7691	3.7417	2.4721	2.9120	4.6587	4.2475		1.7691	1.7745
H19	4.5026	4.1963	2.8013	2.1632	2.7283	4.0814	1.0946	5.5892	4.4359	4.7666	4.8686	3.1595	2.5516	3.0567	2.4637	4.7058	4.6474	1.7691		1.7654
H20	4.9640	4.2075	2.7739	2.1665	3.3942	4.5866	1.0916	5.9682	5.2244	4.4264	4.8896	2.5735	3.0588	2.4920	3.6247	5.4482	4.7903	1.7745	1.7654

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	110.720	C1	C2	H10	109.075
C1	C2	H11	110.738	C1	C6	N5	113.720
C1	C6	H16	110.893	C1	C6	H17	109.255
C2	C1	C6	110.367	C2	C1	H8	110.725
C2	C1	H9	109.491	C2	C3	C4	111.349
C2	C3	H12	110.405	C2	C3	H13	109.608
C3	C2	H10	109.037	C3	C2	H11	110.478
C3	C4	N5	112.597	C3	C4	C7	112.056
C3	C4	H14	107.810	C4	C3	H12	109.969
C4	C3	H13	108.523	C4	N5	C6	112.580
C4	N5	H15	108.542	C4	C7	H18	110.464
C4	C7	H19	110.578	C4	C7	H20	111.017
N5	C4	C7	109.520	N5	C4	H14	106.091
N5	C6	H16	108.472	N5	C6	H17	107.514
C6	C1	H8	110.222	C6	C1	H9	109.021
C6	N5	H15	109.047	C7	C4	H14	108.500
H8	C1	H9	106.936	H10	C2	H11	106.684
H12	C3	H13	106.864	H16	C6	H17	106.697
H18	C7	H19	108.136	H18	C7	H20	108.835
H19	C7	H20	107.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	C	-0.214
3	C	-0.228
4	C	-0.146
5	N	-0.202
6	C	-0.260
7	C	-0.370
8	H	0.125
9	H	0.109
10	H	0.115
11	H	0.131
12	H	0.125
13	H	0.103
14	H	0.125
15	H	0.188
16	H	0.139
17	H	0.123
18	H	0.142
19	H	0.107
20	H	0.118

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

	x	y	z	Total
	-0.533	0.887	0.521	1.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.648	1.814	0.318
y	1.814	-48.355	-1.558
z	0.318	-1.558	-44.266

Traceless
	x	y	z
x	0.662	1.814	0.318
y	1.814	-3.398	-1.558
z	0.318	-1.558	2.736

Polar
3z²-r²	5.472
x²-y²	2.707
xy	1.814
xz	0.318
yz	-1.558

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

	x	y	z
x	12.465	0.182	0.065
y	0.182	11.145	-0.073
z	0.065	-0.073	10.236

<r²> (average value of r²) Å²

<r²>	230.141
(<r²>)^1/2	15.170

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

using model chemistry: wB97X-D/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: wB97X-D/TZVP

States and conformations

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