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	hartrees
Energy at 0K	-285.834871
Energy at 298.15K	-285.843151
HF Energy	-285.834871
Nuclear repulsion energy	275.343521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3355	3035	11.38
2	A'	3344	3025	22.07
3	A'	3323	3006	9.72
4	A'	3310	2994	17.72
5	A'	3244	2935	22.94
6	A'	3174	2871	23.81
7	A'	1782	1612	91.97
8	A'	1759	1591	40.21
9	A'	1642	1486	27.50
10	A'	1610	1457	30.35
11	A'	1580	1430	15.44
12	A'	1537	1391	0.41
13	A'	1434	1297	12.19
14	A'	1350	1222	4.89
15	A'	1302	1178	0.20
16	A'	1208	1093	1.23
17	A'	1168	1057	19.15
18	A'	1142	1033	7.05
19	A'	1092	988	3.24
20	A'	1067	965	1.85
21	A'	870	787	0.14
22	A'	685	620	2.31
23	A'	589	533	1.99
24	A'	381	345	3.38
25	A"	3230	2922	17.11
26	A"	1595	1443	5.69
27	A"	1165	1054	4.28
28	A"	1132	1024	0.56
29	A"	1102	997	0.05
30	A"	987	893	0.07
31	A"	845	765	52.80
32	A"	814	737	12.87
33	A"	532	481	5.38
34	A"	461	417	3.84
35	A"	224	203	3.59
36	A"	74	67	0.53

Atom	x (Å)	y (Å)	z (Å)
N1	1.169	0.247	0.000
C2	0.000	0.865	0.000
C3	-1.196	0.164	0.000
C4	-1.164	-1.215	0.000
C5	0.057	-1.855	0.000
C6	1.193	-1.068	0.000
C7	0.035	2.369	0.000
H8	-2.130	0.691	0.000
H9	-2.078	-1.779	0.000
H10	0.135	-2.924	0.000
H11	2.166	-1.524	0.000
H12	-0.960	2.792	0.000
H13	0.567	2.726	0.873
H14	0.567	2.726	-0.873

	N1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
N1		1.3222	2.3668	2.7535	2.3781	1.3154	2.4051	3.3288	3.8271	3.3357	2.0326	3.3175	2.6962	2.6962
C2	1.3222		1.3864	2.3837	2.7206	2.2713	1.5038	2.1372	3.3627	3.7914	3.2248	2.1525	2.1322	2.1322
C3	2.3668	1.3864		1.3799	2.3768	2.6880	2.5249	1.0721	2.1338	3.3628	3.7623	2.6380	3.2299	3.2299
C4	2.7535	2.3837	1.3799		1.3788	2.3613	3.7790	2.1370	1.0736	2.1462	3.3442	4.0121	4.3920	4.3920
C5	2.3781	2.7206	2.3768	1.3788		1.3814	4.2235	3.3566	2.1364	1.0718	2.1343	4.7567	4.6912	4.6912
C6	1.3154	2.2713	2.6880	2.3613	1.3814		3.6260	3.7596	3.3467	2.1365	1.0748	4.4192	3.9431	3.9431
C7	2.4051	1.5038	2.5249	3.7790	4.2235	3.6260		2.7392	4.6547	5.2934	4.4374	1.0815	1.0827	1.0827
H8	3.3288	2.1372	1.0721	2.1370	3.3566	3.7596	2.7392		2.4705	4.2657	4.8334	2.4047	3.4894	3.4894
H9	3.8271	3.3627	2.1338	1.0736	2.1364	3.3467	4.6547	2.4705		2.4909	4.2512	4.7054	5.2962	5.2962
H10	3.3357	3.7914	3.3628	2.1462	1.0718	2.1365	5.2934	4.2657	2.4909		2.4670	5.8195	5.7334	5.7334
H11	2.0326	3.2248	3.7623	3.3442	2.1343	1.0748	4.4374	4.8334	4.2512	2.4670		5.3288	4.6242	4.6242
H12	3.3175	2.1525	2.6380	4.0121	4.7567	4.4192	1.0815	2.4047	4.7054	5.8195	5.3288		1.7596	1.7596
H13	2.6962	2.1322	3.2299	4.3920	4.6912	3.9431	1.0827	3.4894	5.2962	5.7334	4.6242	1.7596		1.7462
H14	2.6962	2.1322	3.2299	4.3920	4.6912	3.9431	1.0827	3.4894	5.2962	5.7334	4.6242	1.7596	1.7462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	121.785	N1	C2	C7	116.506
N1	C6	C5	123.704	N1	C6	H11	116.144
C2	N1	C6	118.884	C2	C3	C4	119.019
C2	C3	H8	120.217	C2	C7	H12	111.691
C2	C7	H13	109.981	C2	C7	H14	109.981
C3	C2	C7	121.709	C3	C4	C5	118.989
C3	C4	H9	120.338	C4	C3	H8	120.764
C4	C5	C6	117.619	C4	C5	H10	121.774
C5	C4	H9	120.673	C5	C6	H11	120.152
C6	C5	H10	120.606	H12	C7	H13	108.796
H12	C7	H14	108.796	H13	C7	H14	107.490

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

using model chemistry: HF/daug-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	-1.300
2	C	0.645
3	C	-0.594
4	C	-0.156
5	C	0.068
6	C	-1.013
7	C	-0.987
8	H	0.553
9	H	0.503
10	H	0.477
11	H	0.867
12	H	0.292
13	H	0.323
14	H	0.323

	x	y	z	Total
	-1.764	-0.709	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	11.622	-0.154	0.000
y	-0.154	13.625	0.000
z	0.000	0.000	7.295

<r²>	189.274
(<r²>)^1/2	13.758

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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