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	hartrees
Energy at 0K	-246.011638
Energy at 298.15K	-246.021200
Nuclear repulsion energy	218.686306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3076	0.14
2	A	3761	3071	0.87
3	A	3760	3070	0.62
4	A	3754	3065	0.85
5	A	3728	3044	0.49
6	A	3633	2967	0.07
7	A	3614	2951	1.50
8	A	3579	2923	0.50
9	A	3574	2919	1.23
10	A	2753	2248	9.75
11	A	1843	1505	0.79
12	A	1837	1500	1.71
13	A	1827	1492	3.69
14	A	1826	1491	2.13
15	A	1817	1483	0.09
16	A	1744	1424	0.27
17	A	1732	1414	0.02
18	A	1682	1373	2.31
19	A	1614	1318	4.23
20	A	1556	1271	13.68
21	A	1522	1243	2.92
22	A	1410	1151	2.50
23	A	1358	1109	0.33
24	A	1318	1076	5.70
25	A	1244	1015	2.48
26	A	1183	966	0.36
27	A	1153	941	3.30
28	A	1058	864	0.60
29	A	951	776	1.20
30	A	899	734	3.52
31	A	642	524	0.38
32	A	609	497	2.10
33	A	446	364	0.30
34	A	364	297	1.18
35	A	297	242	0.52
36	A	228	186	1.38
37	A	223	182	0.42
38	A	188	153	4.62
39	A	88	72	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	-0.308	0.115
N2	-2.610	-0.703	-0.083
C3	-0.041	1.663	-0.151
H4	-0.155	1.698	-1.231
H5	-0.811	2.283	0.298
H6	0.927	2.076	0.111
C7	2.334	-0.430	0.088
H8	2.461	-0.424	1.167
H9	2.999	-1.181	-0.328
H10	2.635	0.537	-0.299
C11	0.877	-0.760	-0.288
H12	0.760	-0.728	-1.370
H13	0.647	-1.773	0.034
C14	-0.157	0.206	0.362
H15	-0.005	0.203	1.444

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1544	2.4924	2.7859	2.6983	3.4330	3.8799	4.1423	4.6472	4.2829	2.4950	2.7724	2.6371	1.4991	2.0966
N2	1.1544		3.4933	3.6209	3.5068	4.5024	4.9547	5.2304	5.6349	5.3937	3.4933	3.6072	3.4305	2.6535	3.1527
C3	2.4924	3.4933		1.0858	1.0858	1.0848	3.1757	3.5153	4.1674	2.9070	2.5946	2.8009	3.5100	1.5496	2.1635
H4	2.7859	3.6209	1.0858		1.7637	1.7642	3.5309	4.1347	4.3652	3.1619	2.8272	2.5967	3.7808	2.1826	3.0682
H5	2.6983	3.5068	1.0858	1.7637		1.7606	4.1594	4.3347	5.1877	3.9087	3.5285	3.7838	4.3187	2.1785	2.5080
H6	3.4330	4.5024	1.0848	1.7642	1.7606		2.8746	3.1175	3.8853	2.3347	2.8640	3.1754	3.8604	2.1762	2.4812
C7	3.8799	4.9547	3.1757	3.5309	4.1594	2.8746		1.0860	1.0858	1.0850	1.5409	2.1666	2.1571	2.5859	2.7769
H8	4.1423	5.2304	3.5153	4.1347	4.3347	3.1175	1.0860		1.7599	1.7615	2.1773	3.0697	2.5290	2.8106	2.5596
H9	4.6472	5.6349	4.1674	4.3652	5.1877	3.8853	1.0858	1.7599		1.7571	2.1643	2.5113	2.4524	3.5161	3.7525
H10	4.2829	5.3937	2.9070	3.1619	3.9087	2.3347	1.0850	1.7615	1.7571		2.1846	2.5028	3.0662	2.8881	3.1809
C11	2.4950	3.4933	2.5946	2.8272	3.5285	2.8640	1.5409	2.1773	2.1643	2.1846		1.0884	1.0884	1.5570	2.1692
H12	2.7724	3.6072	2.8009	2.5967	3.7838	3.1754	2.1666	3.0697	2.5113	2.5028	1.0884		1.7539	2.1709	3.0612
H13	2.6371	3.4305	3.5100	3.7808	4.3187	3.8604	2.1571	2.5290	2.4524	3.0662	1.0884	1.7539		2.1616	2.5139
C14	1.4991	2.6535	1.5496	2.1826	2.1785	2.1762	2.5859	2.8106	3.5161	2.8881	1.5570	2.1709	2.1616		1.0928
H15	2.0966	3.1527	2.1635	3.0682	2.5080	2.4812	2.7769	2.5596	3.7525	3.1809	2.1692	3.0612	2.5139	1.0928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.670	C1	C14	C11	109.439
C1	C14	H15	106.932	N2	C1	C14	179.638
C3	C14	C11	113.276	C3	C14	H15	108.691
H4	C3	H5	108.617	H4	C3	H6	108.741
H4	C3	C14	110.595	H5	C3	H6	108.410
H5	C3	C14	110.271	H6	C3	C14	110.151
C7	C11	H12	109.784	C7	C11	H13	109.035
C7	C11	C14	113.175	H8	C7	H9	108.261
H8	C7	H10	108.464	H8	C7	C11	110.768
H9	C7	H10	108.080	H9	C7	C11	109.754
H10	C7	C11	111.417	C11	C14	H15	108.629
H12	C11	H13	107.368	H12	C11	C14	109.013
H13	C11	C14	108.291

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

using model chemistry: HF/STO-3G

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	C	0.061
2	N	-0.208
3	C	-0.176
4	H	0.070
5	H	0.072
6	H	0.070
7	C	-0.179
8	H	0.061
9	H	0.066
10	H	0.062
11	C	-0.091
12	H	0.064
13	H	0.066
14	C	-0.018
15	H	0.081

	x	y	z	Total
	3.117	1.091	0.422	3.329
CHELPG
AIM
ESP

	x	y	z
x	5.344	0.422	0.197
y	0.422	3.829	0.080
z	0.197	0.080	3.393

<r²>	200.226
(<r²>)^1/2	14.150

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

using model chemistry: HF/STO-3G

States and conformations

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