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	hartrees
Energy at 0K	-249.079840
Energy at 298.15K	-249.089683
Nuclear repulsion energy	220.900158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2962	37.01
2	A	3265	2953	45.89
3	A	3254	2943	81.28
4	A	3243	2933	55.96
5	A	3225	2916	3.02
6	A	3206	2900	9.29
7	A	3199	2893	11.74
8	A	3194	2888	21.75
9	A	3182	2877	32.85
10	A	2587	2340	16.45
11	A	1645	1488	1.99
12	A	1641	1484	10.13
13	A	1632	1476	5.88
14	A	1630	1474	8.42
15	A	1621	1466	0.14
16	A	1557	1409	2.73
17	A	1556	1407	2.36
18	A	1520	1375	1.26
19	A	1478	1337	1.72
20	A	1446	1308	3.54
21	A	1403	1269	1.16
22	A	1293	1169	2.34
23	A	1235	1117	0.19
24	A	1216	1100	6.95
25	A	1114	1008	1.74
26	A	1074	972	0.14
27	A	1046	946	3.02
28	A	955	863	0.78
29	A	871	788	1.16
30	A	819	740	2.69
31	A	628	568	0.15
32	A	586	530	1.69
33	A	425	384	0.41
34	A	353	319	1.58
35	A	304	275	0.30
36	A	233	210	0.09
37	A	226	205	2.81
38	A	183	166	7.20
39	A	96	87	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.524	-0.310	0.111
N2	-2.566	-0.702	-0.086
C3	-0.057	1.648	-0.148
H4	-0.160	1.689	-1.226
H5	-0.833	2.267	0.287
H6	0.899	2.076	0.121
C7	2.314	-0.414	0.077
H8	2.465	-0.370	1.152
H9	2.983	-1.172	-0.315
H10	2.625	0.536	-0.341
C11	0.867	-0.757	-0.269
H12	0.734	-0.762	-1.347
H13	0.649	-1.764	0.070
C14	-0.162	0.203	0.357
H15	-0.030	0.199	1.435

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1299	2.4605	2.7655	2.6742	3.4017	3.8402	4.1234	4.6083	4.2585	2.4624	2.7259	2.6143	1.4767	2.0609
N2	1.1299		3.4378	3.5785	3.4580	4.4464	4.8911	5.1914	5.5728	5.3420	3.4381	3.5329	3.3884	2.6066	3.0917
C3	2.4605	3.4378		1.0842	1.0829	1.0823	3.1508	3.4823	4.1501	2.9097	2.5794	2.8059	3.4907	1.5343	2.1462
H4	2.7655	3.5785	1.0842		1.7538	1.7571	3.4993	4.0975	4.3467	3.1410	2.8204	2.6121	3.7759	2.1718	3.0531
H5	2.6742	3.4580	1.0829	1.7538		1.7503	4.1392	4.3102	5.1715	3.9168	3.5130	3.7813	4.2994	2.1712	2.4979
H6	3.4017	4.4464	1.0823	1.7571	1.7503		2.8645	3.0824	3.8836	2.3583	2.8602	3.1999	3.8485	2.1661	2.4728
C7	3.8402	4.8911	3.1508	3.4993	4.1392	2.8645		1.0861	1.0841	1.0838	1.5270	2.1557	2.1440	2.5672	2.7772
H8	4.1234	5.1914	3.4823	4.0975	4.3102	3.0824	1.0861		1.7500	1.7544	2.1731	3.0651	2.5319	2.8037	2.5742
H9	4.6083	5.5728	4.1501	4.3467	5.1715	3.8836	1.0841	1.7500		1.7458	2.1563	2.5079	2.4386	3.4973	3.7437
H10	4.2585	5.3420	2.9097	3.1410	3.9168	2.3583	1.0838	1.7544	1.7458		2.1831	2.5042	3.0601	2.8920	3.2115
C11	2.4624	3.4381	2.5794	2.8204	3.5130	2.8602	1.5270	2.1731	2.1563	2.1831		1.0860	1.0848	1.5405	2.1501
H12	2.7259	3.5329	2.8059	2.6121	3.7813	3.1999	2.1557	3.0651	2.5079	2.5042	1.0860		1.7378	2.1539	3.0409
H13	2.6143	3.3884	3.4907	3.7759	4.2994	3.8485	2.1440	2.5319	2.4386	3.0601	1.0848	1.7378		2.1463	2.4846
C14	1.4767	2.6066	1.5343	2.1718	2.1712	2.1661	2.5672	2.8037	3.4973	2.8920	1.5405	2.1539	2.1463		1.0859
H15	2.0609	3.0917	2.1462	3.0531	2.4979	2.4728	2.7772	2.5742	3.7437	3.2115	2.1501	3.0409	2.4846	1.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.590	C1	C14	C11	109.380
C1	C14	H15	106.070	N2	C1	C14	179.554
C3	C14	C11	114.044	C3	C14	H15	108.784
H4	C3	H5	108.053	H4	C3	H6	108.393
H4	C3	C14	110.910	H5	C3	H6	107.878
H5	C3	C14	110.935	H6	C3	C14	110.562
C7	C11	H12	110.029	C7	C11	H13	109.171
C7	C11	C14	113.627	H8	C7	H9	107.485
H8	C7	H10	107.905	H8	C7	C11	111.412
H9	C7	H10	107.277	H9	C7	C11	110.183
H10	C7	C11	112.364	C11	C14	H15	108.661
H12	C11	H13	106.364	H12	C11	C14	108.954
H13	C11	C14	108.429

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	0.182	0.235	0.217
2	N	-0.338	-0.479	-0.463
3	C	-0.605	-0.198	-0.364
4	H	0.226	0.055	0.110
5	H	0.236	0.056	0.108
6	H	0.231	0.047	0.093
7	C	-0.629	-0.179	-0.214
8	H	0.211	0.036	0.053
9	H	0.225	0.056	0.070
10	H	0.218	0.039	0.056
11	C	-0.396	0.107	0.010
12	H	0.222	-0.016	0.032
13	H	0.232	-0.021	0.016
14	C	-0.268	0.279	0.246
15	H	0.254	-0.018	0.028

	x	y	z	Total
	4.040	1.402	0.544	4.311
CHELPG
AIM
ESP	4.059	1.419	0.536	4.333

	x	y	z
x	9.775	0.451	0.239
y	0.451	7.697	0.112
z	0.239	0.112	6.824

<r²>	198.641
(<r²>)^1/2	14.094

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

using model chemistry: HF/6-311G*

States and conformations

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