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	hartrees
Energy at 0K	-250.041162
Energy at 298.15K	-250.050656
HF Energy	-249.054865
Nuclear repulsion energy	220.347008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3041	9.15
2	A	3209	3031	11.05
3	A	3208	3030	15.19
4	A	3199	3021	15.28
5	A	3165	2990	5.26
6	A	3114	2941	5.96
7	A	3113	2940	19.24
8	A	3108	2935	6.95
9	A	3102	2930	1.14
10	A	2207	2084	0.01
11	A	1542	1457	2.50
12	A	1532	1447	8.29
13	A	1527	1442	7.78
14	A	1522	1437	7.30
15	A	1510	1426	0.18
16	A	1434	1355	2.80
17	A	1428	1349	4.92
18	A	1392	1315	0.33
19	A	1361	1286	1.14
20	A	1330	1256	2.29
21	A	1295	1223	1.16
22	A	1202	1135	2.00
23	A	1166	1101	0.16
24	A	1129	1067	4.98
25	A	1075	1015	1.22
26	A	1015	959	1.61
27	A	983	928	4.35
28	A	919	868	0.39
29	A	823	777	0.52
30	A	779	736	3.29
31	A	558	527	0.09
32	A	534	504	0.87
33	A	401	378	0.26
34	A	323	305	0.75
35	A	300	283	0.08
36	A	222	209	0.06
37	A	204	192	2.48
38	A	160	151	5.45
39	A	93	88	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.516	-0.280	0.121
N2	-2.601	-0.669	-0.102
C3	-0.011	1.632	-0.153
H4	-0.105	1.647	-1.240
H5	-0.781	2.279	0.266
H6	0.962	2.039	0.119
C7	2.299	-0.420	0.063
H8	2.456	-0.341	1.141
H9	2.973	-1.189	-0.316
H10	2.593	0.526	-0.392
C11	0.851	-0.779	-0.254
H12	0.691	-0.798	-1.336
H13	0.631	-1.785	0.113
C14	-0.157	0.199	0.373
H15	-0.010	0.201	1.459

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1743	2.4490	2.7496	2.6670	3.3949	3.8185	4.1013	4.6015	4.2191	2.4480	2.6949	2.6223	1.4633	2.0712
N2	1.1743		3.4654	3.5908	3.4848	4.4819	4.9098	5.2182	5.6031	5.3382	3.4573	3.5181	3.4267	2.6375	3.1482
C3	2.4490	3.4654		1.0914	1.0902	1.0895	3.0969	3.4132	4.1094	2.8386	2.5623	2.7921	3.4866	1.5331	2.1550
H4	2.7496	3.5908	1.0914		1.7679	1.7719	3.4276	4.0223	4.2862	3.0420	2.7879	2.5730	3.7619	2.1684	3.0634
H5	2.6670	3.4848	1.0902	1.7679		1.7661	4.1007	4.2557	5.1443	3.8588	3.5056	3.7687	4.3055	2.1745	2.5172
H6	3.3949	4.4819	1.0895	1.7719	1.7661		2.7998	2.9905	3.8284	2.2823	2.8457	3.2004	3.8388	2.1690	2.4740
C7	3.8185	4.9098	3.0969	3.4276	4.1007	2.7998		1.0923	1.0906	1.0901	1.5258	2.1650	2.1560	2.5518	2.7691
H8	4.1013	5.2182	3.4132	4.0223	4.2557	2.9905	1.0923		1.7633	1.7665	2.1713	3.0756	2.5435	2.7763	2.5448
H9	4.6015	5.6031	4.1094	4.2862	5.1443	3.8284	1.0906	1.7633		1.7587	2.1627	2.5305	2.4545	3.4929	3.7395
H10	4.2191	5.3382	2.8386	3.0420	3.8588	2.2823	1.0901	1.7665	1.7587		2.1818	2.5031	3.0735	2.8730	3.2104
C11	2.4480	3.4573	2.5623	2.7879	3.5056	2.8457	1.5258	2.1713	2.1627	2.1818		1.0938	1.0928	1.5382	2.1534
H12	2.6949	3.5181	2.7921	2.5730	3.7687	3.2004	2.1650	3.0756	2.5305	2.5031	1.0938		1.7542	2.1527	3.0498
H13	2.6223	3.4267	3.4866	3.7619	4.3055	3.8388	2.1560	2.5435	2.4545	3.0735	1.0928	1.7542		2.1507	2.4835
C14	1.4633	2.6375	1.5331	2.1684	2.1745	2.1690	2.5518	2.7763	3.4929	2.8730	1.5382	2.1527	2.1507		1.0957
H15	2.0712	3.1482	2.1550	3.0634	2.5172	2.4740	2.7691	2.5448	3.7395	3.2104	2.1534	3.0498	2.4835	1.0957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.614	C1	C14	C11	109.262
C1	C14	H15	107.202	N2	C1	C14	178.899
C3	C14	C11	113.079	C3	C14	H15	108.989
H4	C3	H5	108.265	H4	C3	H6	108.673
H4	C3	C14	110.288	H5	C3	H6	108.239
H5	C3	C14	110.849	H6	C3	C14	110.452
C7	C11	H12	110.385	C7	C11	H13	109.734
C7	C11	C14	112.784	H8	C7	H9	107.753
H8	C7	H10	108.079	H8	C7	C11	110.981
H9	C7	H10	107.510	H9	C7	C11	110.393
H10	C7	C11	111.958	C11	C14	H15	108.519
H12	C11	H13	106.694	H12	C11	C14	108.568
H13	C11	C14	108.472

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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