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	hartrees
Energy at 0K	-42.752030
Energy at 298.15K	-42.761285
HF Energy	-42.223896
Nuclear repulsion energy	117.278446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3048	40.37
2	A	3146	3040	56.45
3	A	3140	3035	84.02
4	A	3131	3025	58.60
5	A	3111	3006	8.68
6	A	3070	2967	16.84
7	A	3046	2944	25.95
8	A	3040	2937	30.60
9	A	3030	2928	37.45
10	A	2008	1941	2.91
11	A	1540	1489	2.94
12	A	1530	1478	14.71
13	A	1526	1474	9.05
14	A	1525	1473	6.90
15	A	1512	1461	0.28
16	A	1457	1408	5.64
17	A	1450	1402	5.45
18	A	1414	1366	0.61
19	A	1369	1323	0.87
20	A	1340	1295	2.25
21	A	1307	1263	0.99
22	A	1218	1177	2.18
23	A	1165	1125	0.44
24	A	1128	1090	6.96
25	A	1056	1020	1.34
26	A	1012	978	0.68
27	A	993	959	7.35
28	A	895	865	0.29
29	A	820	792	2.52
30	A	764	738	2.70
31	A	526	508	1.48
32	A	506	489	2.17
33	A	393	380	0.35
34	A	302	292	0.08
35	A	278	268	0.13
36	A	193	186	0.11
37	A	184	178	1.40
38	A	152	147	3.90
39	A	80	77	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.566	-0.286	0.127
N2	-2.706	-0.685	-0.096
C3	0.002	1.682	-0.156
H4	-0.092	1.710	-1.262
H5	-0.780	2.338	0.281
H6	0.995	2.084	0.131
C7	2.369	-0.443	0.077
H8	2.502	-0.360	1.178
H9	3.050	-1.238	-0.295
H10	2.683	0.517	-0.385
C11	0.881	-0.798	-0.277
H12	0.737	-0.797	-1.381
H13	0.650	-1.823	0.088
C14	-0.154	0.205	0.370
H15	0.003	0.199	1.474

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.2282	2.5320	2.8432	2.7431	3.4893	3.9383	4.2020	4.7320	4.3538	2.5325	2.7994	2.6972	1.5148	2.1241
N2	1.2282		3.5969	3.7318	3.6037	4.6276	5.0837	5.3712	5.7862	5.5285	3.5936	3.6764	3.5487	2.7429	3.2534
C3	2.5320	3.5969		1.1108	1.1097	1.1090	3.1896	3.4931	4.2237	2.9324	2.6347	2.8618	3.5732	1.5761	2.2032
H4	2.8432	3.7318	1.1108		1.8026	1.8057	3.5331	4.1193	4.4157	3.1451	2.8649	2.6431	3.8544	2.2213	3.1266
H5	2.7431	3.6037	1.1097	1.8026		1.7992	4.2057	4.3421	5.2712	3.9686	3.5925	3.8589	4.4039	2.2248	2.5705
H6	3.4893	4.6276	1.1090	1.8057	1.7992		2.8769	3.0569	3.9295	2.3605	2.9135	3.2642	3.9228	2.2157	2.5182
C7	3.9383	5.0837	3.1896	3.5331	4.2057	2.8769		1.1124	1.1108	1.1100	1.5702	2.2173	2.2046	2.6209	2.8218
H8	4.2020	5.3712	3.4931	4.1193	4.3421	3.0569	1.1124		1.7998	1.8016	2.2219	3.1396	2.5992	2.8325	2.5778
H9	4.7320	5.7862	4.2237	4.4157	5.2712	3.9295	1.1108	1.7998		1.7946	2.2132	2.5939	2.5000	3.5760	3.8051
H10	4.3538	5.5285	2.9324	3.1451	3.9686	2.3605	1.1100	1.8016	1.7946		2.2329	2.5505	3.1352	2.9517	3.2768
C11	2.5325	3.5936	2.6347	2.8649	3.5925	2.9135	1.5702	2.2219	2.2132	2.2329		1.1133	1.1124	1.5800	2.1986
H12	2.7994	3.6764	2.8618	2.6431	3.8589	3.2642	2.2173	3.1396	2.5939	2.5505	1.1133		1.7944	2.2056	3.1118
H13	2.6972	3.5487	3.5732	3.8544	4.4039	3.9228	2.2046	2.5992	2.5000	3.1352	1.1124	1.7944		2.1995	2.5356
C14	1.5148	2.7429	1.5761	2.2213	2.2248	2.2157	2.6209	2.8325	3.5760	2.9517	1.5800	2.2056	2.1995		1.1145
H15	2.1241	3.2534	2.2032	3.1266	2.5705	2.5182	2.8218	2.5778	3.8051	3.2768	2.1986	3.1118	2.5356	1.1145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.990	C1	C14	C11	109.815
C1	C14	H15	106.782	N2	C1	C14	178.810
C3	C14	C11	113.189	C3	C14	H15	108.727
H4	C3	H5	108.546	H4	C3	H6	108.876
H4	C3	C14	110.328	H5	C3	H6	108.374
H5	C3	C14	110.664	H6	C3	C14	110.000
C7	C11	H12	110.273	C7	C11	H13	109.348
C7	C11	C14	112.602	H8	C7	H9	108.099
H8	C7	H10	108.323	H8	C7	C11	110.681
H9	C7	H10	107.825	H9	C7	C11	110.103
H10	C7	C11	111.691	C11	C14	H15	108.112
H12	C11	H13	107.456	H12	C11	C14	108.711
H13	C11	C14	108.300

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)

using model chemistry: MP2/CEP-31G

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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All results from a given calculation for C5H9N (Butanenitrile, 2-methyl-)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)