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	hartrees
Energy at 0K	-250.404128
Energy at 298.15K
HF Energy	-250.126334
Nuclear repulsion energy	219.591318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3020	17.97
2	A	3174	3011	18.37
3	A	3166	3003	35.29
4	A	3156	2994	32.21
5	A	3126	2966	7.80
6	A	3096	2937	12.07
7	A	3087	2928	27.69
8	A	3083	2925	10.94
9	A	3069	2912	3.49
10	A	2298	2180	2.47
11	A	1561	1481	2.71
12	A	1555	1475	8.82
13	A	1549	1469	5.83
14	A	1544	1465	7.99
15	A	1535	1457	0.15
16	A	1464	1389	1.95
17	A	1458	1383	4.42
18	A	1418	1345	0.51
19	A	1381	1310	1.38
20	A	1351	1282	3.00
21	A	1317	1249	1.45
22	A	1216	1154	2.12
23	A	1164	1104	0.11
24	A	1142	1083	6.36
25	A	1068	1013	1.06
26	A	1017	965	0.48
27	A	996	945	4.84
28	A	914	867	0.14
29	A	828	785	0.75
30	A	781	741	2.89
31	A	565	536	0.11
32	A	539	511	1.02
33	A	404	383	0.28
34	A	327	310	0.73
35	A	286	272	0.15
36	A	222	210	0.10
37	A	206	196	2.40
38	A	163	155	5.55
39	A	89	85	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.526	-0.289	0.121
N2	-2.599	-0.691	-0.093
C3	-0.027	1.647	-0.151
H4	-0.141	1.680	-1.238
H5	-0.791	2.288	0.293
H6	0.953	2.054	0.108
C7	2.311	-0.427	0.075
H8	2.462	-0.391	1.159
H9	2.984	-1.187	-0.329
H10	2.615	0.537	-0.341
C11	0.861	-0.768	-0.269
H12	0.721	-0.766	-1.355
H13	0.633	-1.782	0.075
C14	-0.158	0.204	0.362
H15	-0.010	0.202	1.448

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1651	2.4638	2.7641	2.6861	3.4111	3.8403	4.1222	4.6210	4.2484	2.4654	2.7302	2.6253	1.4741	2.0747
N2	1.1651		3.4761	3.6016	3.5062	4.4931	4.9203	5.2219	5.6105	5.3628	3.4651	3.5526	3.4155	2.6390	3.1426
C3	2.4638	3.4761		1.0931	1.0921	1.0920	3.1331	3.4727	4.1387	2.8719	2.5754	2.7983	3.4988	1.5369	2.1552
H4	2.7641	3.6016	1.0931		1.7711	1.7739	3.4889	4.0991	4.3370	3.1155	2.8165	2.5957	3.7820	2.1762	3.0683
H5	2.6861	3.5062	1.0921	1.7711		1.7693	4.1282	4.3019	5.1690	3.8821	3.5193	3.7858	4.3176	2.1796	2.5094
H6	3.4111	4.4931	1.0920	1.7739	1.7693		2.8280	3.0588	3.8496	2.2943	2.8482	3.1851	3.8489	2.1728	2.4803
C7	3.8403	4.9203	3.1331	3.4889	4.1282	2.8280		1.0946	1.0931	1.0928	1.5295	2.1658	2.1571	2.5646	2.7690
H8	4.1222	5.2219	3.4727	4.0991	4.3019	3.0588	1.0946		1.7668	1.7700	2.1780	3.0808	2.5405	2.8023	2.5580
H9	4.6210	5.6105	4.1387	4.3370	5.1690	3.8496	1.0931	1.7668		1.7633	2.1655	2.5205	2.4589	3.5052	3.7488
H10	4.2484	5.3628	2.8719	3.1155	3.8821	2.2943	1.0928	1.7700	1.7633		2.1882	2.5134	3.0790	2.8803	3.1942
C11	2.4654	3.4651	2.5754	2.8165	3.5193	2.8482	1.5295	2.1780	2.1655	2.1882		1.0953	1.0944	1.5426	2.1556
H12	2.7302	3.5526	2.7983	2.5957	3.7858	3.1851	2.1658	3.0808	2.5205	2.5134	1.0953		1.7563	2.1587	3.0544
H13	2.6253	3.4155	3.4988	3.7820	4.3176	3.8489	2.1571	2.5405	2.4589	3.0790	1.0944	1.7563		2.1565	2.4969
C14	1.4741	2.6390	1.5369	2.1762	2.1796	2.1728	2.5646	2.8023	3.5052	2.8803	1.5426	2.1587	2.1565		1.0968
H15	2.0747	3.1426	2.1552	3.0683	2.5094	2.4803	2.7690	2.5580	3.7488	3.1942	2.1556	3.0544	2.4969	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.802	C1	C14	C11	109.597
C1	C14	H15	106.683	N2	C1	C14	178.681
C3	C14	C11	113.507	C3	C14	H15	108.682
H4	C3	H5	108.282	H4	C3	H6	108.539
H4	C3	C14	110.535	H5	C3	H6	108.201
H5	C3	C14	110.871	H6	C3	C14	110.332
C7	C11	H12	110.103	C7	C11	H13	109.479
C7	C11	C14	113.192	H8	C7	H9	107.725
H8	C7	H10	108.028	H8	C7	C11	111.120
H9	C7	H10	107.542	H9	C7	C11	110.213
H10	C7	C11	112.041	C11	C14	H15	108.329
H12	C11	H13	106.660	H12	C11	C14	108.650
H13	C11	C14	108.535

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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