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	hartrees
Energy at 0K	-287.508287
Energy at 298.15K	-287.515979
HF Energy	-287.508287
Nuclear repulsion energy	272.336051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3095	19.19
2	A'	3123	3083	29.28
3	A'	3108	3068	3.61
4	A'	3081	3041	25.81
5	A'	3065	3025	18.21
6	A'	2981	2942	21.37
7	A'	1587	1567	52.19
8	A'	1569	1549	13.69
9	A'	1472	1453	14.55
10	A'	1463	1444	30.87
11	A'	1424	1405	16.34
12	A'	1377	1359	4.32
13	A'	1298	1281	6.37
14	A'	1281	1264	0.23
15	A'	1231	1215	9.63
16	A'	1155	1140	3.40
17	A'	1102	1088	1.63
18	A'	1049	1036	4.67
19	A'	996	983	1.89
20	A'	970	957	2.44
21	A'	804	793	0.77
22	A'	629	620	1.67
23	A'	543	536	1.17
24	A'	349	345	2.85
25	A"	3040	3000	12.44
26	A"	1447	1428	6.13
27	A"	1034	1020	3.95
28	A"	983	970	0.04
29	A"	948	936	0.00
30	A"	873	862	0.00
31	A"	739	730	35.44
32	A"	731	722	11.72
33	A"	464	458	4.08
34	A"	397	392	3.69
35	A"	187	184	2.71
36	A"	38	37	0.60

Atom	x (Å)	y (Å)	z (Å)
N1	1.192	0.255	0.000
C2	0.000	0.878	0.000
C3	-1.207	0.167	0.000
C4	-1.179	-1.226	0.000
C5	0.055	-1.871	0.000
C6	1.207	-1.082	0.000
C7	0.030	2.383	0.000
H8	-2.153	0.702	0.000
H9	-2.104	-1.795	0.000
H10	0.129	-2.955	0.000
H11	2.192	-1.548	0.000
H12	-0.977	2.809	0.000
H13	0.568	2.751	0.880
H14	0.568	2.751	-0.880

	N1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
N1		1.3453	2.4012	2.7955	2.4111	1.3374	2.4251	3.3749	3.8823	3.3811	2.0618	3.3505	2.7186	2.7186
C2	1.3453		1.4013	2.4118	2.7503	2.3021	1.5053	2.1601	3.4027	3.8352	3.2699	2.1634	2.1452	2.1452
C3	2.4012	1.4013		1.3931	2.3979	2.7181	2.5381	1.0865	2.1579	3.3959	3.8074	2.6513	3.2559	3.2559
C4	2.7955	2.4118	1.3931		1.3931	2.3899	3.8060	2.1599	1.0868	2.1681	3.3861	4.0392	4.4313	4.4313
C5	2.4111	2.7503	2.3979	1.3931		1.3956	4.2547	3.3912	2.1612	1.0858	2.1605	4.7923	4.7327	4.7327
C6	1.3374	2.3021	2.7181	2.3899	1.3956		3.6600	3.8040	3.3869	2.1602	1.0898	4.4616	3.9839	3.9839
C7	2.4251	1.5053	2.5381	3.8060	4.2547	3.6600		2.7550	4.6922	5.3389	4.4868	1.0929	1.0951	1.0951
H8	3.3749	2.1601	1.0865	2.1599	3.3912	3.8040	2.7550		2.4982	4.3105	4.8929	2.4122	3.5177	3.5177
H9	3.8823	3.4027	2.1579	1.0868	2.1612	3.3869	4.6922	2.4982		2.5164	4.3032	4.7400	5.3463	5.3463
H10	3.3811	3.8352	3.3959	2.1681	1.0858	2.1602	5.3389	4.3105	2.5164		2.4964	5.8683	5.7893	5.7893
H11	2.0618	3.2699	3.8074	3.3861	2.1605	1.0898	4.4868	4.8929	4.3032	2.4964		5.3873	4.6786	4.6786
H12	3.3505	2.1634	2.6513	4.0392	4.7923	4.4616	1.0929	2.4122	4.7400	5.8683	5.3873		1.7794	1.7794
H13	2.7186	2.1452	3.2559	4.4313	4.7327	3.9839	1.0951	3.5177	5.3463	5.7893	4.6786	1.7794		1.7601
H14	2.7186	2.1452	3.2559	4.4313	4.7327	3.9839	1.0951	3.5177	5.3463	5.7893	4.6786	1.7794	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.717	N1	C2	C7	116.672
N1	C6	C5	123.497	N1	C6	H11	116.298
C2	N1	C6	118.754	C2	C3	C4	119.211
C2	C3	H8	120.117	C2	C7	H12	111.850
C2	C7	H13	110.038	C2	C7	H14	110.038
C3	C2	C7	121.611	C3	C4	C5	118.897
C3	C4	H9	120.376	C4	C3	H8	120.672
C4	C5	C6	117.923	C4	C5	H10	121.526
C5	C4	H9	120.726	C5	C6	H11	120.205
C6	C5	H10	120.551	H12	C7	H13	108.812
H12	C7	H14	108.812	H13	C7	H14	107.163

All results from a given calculation for C₆H₇N (2-Methylpyridine)

using model chemistry: B97D3/6-311+G(3df,2p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-1.003
2	C	0.310
3	C	0.006
4	C	-0.021
5	C	-0.010
6	C	0.155
7	C	-0.183
8	H	0.087
9	H	0.102
10	H	0.099
11	H	0.103
12	H	0.101
13	H	0.127
14	H	0.127

	x	y	z	Total
	-1.734	-0.633	0.000	1.846
CHELPG
AIM
ESP

	x	y	z
x	12.630	-0.103	0.000
y	-0.103	15.183	0.000
z	0.000	0.000	7.570

<r²>	192.535
(<r²>)^1/2	13.876

All results from a given calculation for C6H7N (2-Methylpyridine)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₇N (2-Methylpyridine)