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	hartrees
Energy at 0K	-287.516542
Energy at 298.15K	-287.524255
HF Energy	-287.516542
Nuclear repulsion energy	272.360883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3093	19.20
2	A'	3128	3081	28.49
3	A'	3114	3066	3.63
4	A'	3086	3038	25.78
5	A'	3069	3023	17.61
6	A'	2986	2940	21.17
7	A'	1588	1564	51.78
8	A'	1571	1547	13.69
9	A'	1471	1449	14.64
10	A'	1462	1440	31.73
11	A'	1424	1402	15.83
12	A'	1377	1356	4.25
13	A'	1296	1276	6.64
14	A'	1280	1260	0.10
15	A'	1232	1213	9.39
16	A'	1152	1135	3.45
17	A'	1101	1085	1.56
18	A'	1050	1034	4.71
19	A'	998	983	1.89
20	A'	971	956	2.48
21	A'	804	792	0.79
22	A'	630	620	1.71
23	A'	543	535	1.17
24	A'	349	343	2.82
25	A"	3044	2998	12.16
26	A"	1446	1424	5.94
27	A"	1037	1021	4.00
28	A"	983	968	0.04
29	A"	949	935	0.00
30	A"	874	861	0.00
31	A"	741	730	34.34
32	A"	734	723	12.68
33	A"	466	459	4.07
34	A"	399	393	3.71
35	A"	187	185	2.68
36	A"	39	39	0.59

Atom	x (Å)	y (Å)	z (Å)
N1	1.193	0.255	0.000
C2	0.000	0.879	0.000
C3	-1.207	0.168	0.000
C4	-1.179	-1.225	0.000
C5	0.055	-1.871	0.000
C6	1.206	-1.083	0.000
C7	0.031	2.383	0.000
H8	-2.153	0.702	0.000
H9	-2.105	-1.795	0.000
H10	0.128	-2.954	0.000
H11	2.190	-1.549	0.000
H12	-0.976	2.809	0.000
H13	0.570	2.749	0.880
H14	0.570	2.749	-0.880

	N1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
N1		1.3458	2.4014	2.7957	2.4113	1.3376	2.4246	3.3749	3.8822	3.3811	2.0616	3.3502	2.7173	2.7173
C2	1.3458		1.4011	2.4116	2.7501	2.3023	1.5047	2.1598	3.4022	3.8348	3.2698	2.1627	2.1444	2.1444
C3	2.4014	1.4011		1.3928	2.3974	2.7177	2.5378	1.0862	2.1575	3.3951	3.8067	2.6511	3.2554	3.2554
C4	2.7957	2.4116	1.3928		1.3928	2.3895	3.8055	2.1592	1.0865	2.1675	3.3853	4.0387	4.4304	4.4304
C5	2.4113	2.7501	2.3974	1.3928		1.3954	4.2541	3.3902	2.1606	1.0855	2.1599	4.7917	4.7314	4.7314
C6	1.3376	2.3023	2.7177	2.3895	1.3954		3.6595	3.8034	3.3862	2.1598	1.0894	4.4612	3.9827	3.9827
C7	2.4246	1.5047	2.5378	3.8055	4.2541	3.6595		2.7552	4.6916	5.3380	4.4862	1.0929	1.0951	1.0951
H8	3.3749	2.1598	1.0862	2.1592	3.3902	3.8034	2.7552		2.4973	4.3092	4.8919	2.4126	3.5179	3.5179
H9	3.8822	3.4022	2.1575	1.0865	2.1606	3.3862	4.6916	2.4973		2.5155	4.3020	4.7394	5.3453	5.3453
H10	3.3811	3.8348	3.3951	2.1675	1.0855	2.1598	5.3380	4.3092	2.5155		2.4957	5.8674	5.7877	5.7877
H11	2.0616	3.2698	3.8067	3.3853	2.1599	1.0894	4.4862	4.8919	4.3020	2.4957		5.3866	4.6772	4.6772
H12	3.3502	2.1627	2.6511	4.0387	4.7917	4.4612	1.0929	2.4126	4.7394	5.8674	5.3866		1.7797	1.7797
H13	2.7173	2.1444	3.2554	4.4304	4.7314	3.9827	1.0951	3.5179	5.3453	5.7877	4.6772	1.7797		1.7601
H14	2.7173	2.1444	3.2554	4.4304	4.7314	3.9827	1.0951	3.5179	5.3453	5.7877	4.6772	1.7797	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.895	N1	C2	C7	116.441
N1	C6	C5	123.830	N1	C6	H11	115.925
C2	N1	C6	118.178	C2	C3	C4	119.350
C2	C3	H8	120.004	C2	C7	H12	111.750
C2	C7	H13	110.140	C2	C7	H14	110.140
C3	C2	C7	121.664	C3	C4	C5	118.781
C3	C4	H9	120.463	C4	C3	H8	120.646
C4	C5	C6	117.966	C4	C5	H10	121.496
C5	C4	H9	120.755	C5	C6	H11	120.245
C6	C5	H10	120.538	H12	C7	H13	108.862
H12	C7	H14	108.862	H13	C7	H14	106.952

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

using model chemistry: B97D3/aug-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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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	-0.559
2	C	0.851
3	C	-0.360
4	C	-0.558
5	C	0.045
6	C	-0.448
7	C	-0.456
8	H	0.022
9	H	0.452
10	H	0.162
11	H	0.421
12	H	0.169
13	H	0.128
14	H	0.128

	x	y	z	Total
	-1.732	-0.627	0.000	1.842
CHELPG
AIM
ESP

	x	y	z
x	12.712	-0.091	0.000
y	-0.091	15.280	0.000
z	0.000	0.000	7.609

<r²>	192.499
(<r²>)^1/2	13.874

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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