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	hartrees
Energy at 0K	-249.205172
Energy at 298.15K	-249.214840
HF Energy	-249.205172
Nuclear repulsion energy	219.888162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	2993	13.93
2	A	3144	2978	7.42
3	A	3138	2972	9.77
4	A	3124	2959	24.86
5	A	3098	2934	0.34
6	A	3065	2903	19.27
7	A	3064	2903	4.69
8	A	3056	2894	2.82
9	A	3053	2892	1.29
10	A	2386	2260	3.51
11	A	1582	1498	6.41
12	A	1567	1484	12.91
13	A	1565	1482	14.98
14	A	1557	1474	8.22
15	A	1543	1462	1.79
16	A	1472	1394	9.96
17	A	1459	1382	9.34
18	A	1413	1339	0.33
19	A	1378	1305	0.59
20	A	1365	1293	0.20
21	A	1320	1250	0.09
22	A	1215	1151	1.85
23	A	1163	1102	0.90
24	A	1157	1096	12.07
25	A	1054	999	1.26
26	A	1026	972	2.12
27	A	1006	952	9.37
28	A	917	868	0.15
29	A	840	796	1.69
30	A	785	743	4.69
31	A	616	584	0.28
32	A	583	553	1.69
33	A	410	389	0.73
34	A	350	332	0.27
35	A	319	302	0.26
36	A	229	217	0.49
37	A	217	205	1.30
38	A	183	173	3.85
39	A	75	71	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.527	-0.283	0.122
N2	-2.605	-0.656	-0.099
C3	-0.005	1.630	-0.156
H4	-0.106	1.630	-1.245
H5	-0.766	2.288	0.270
H6	0.980	2.020	0.111
C7	2.306	-0.413	0.073
H8	2.442	-0.362	1.159
H9	2.994	-1.166	-0.323
H10	2.582	0.553	-0.358
C11	0.852	-0.786	-0.272
H12	0.701	-0.769	-1.357
H13	0.640	-1.802	0.079
C14	-0.164	0.188	0.381
H15	-0.007	0.184	1.468

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1613	2.4608	2.7478	2.6860	3.4049	3.8361	4.1033	4.6286	4.2212	2.4639	2.7179	2.6466	1.4660	2.0840
N2	1.1613		3.4623	3.5752	3.4905	4.4784	4.9202	5.2097	5.6271	5.3324	3.4642	3.5386	3.4459	2.6273	3.1485
C3	2.4608	3.4623		1.0942	1.0930	1.0926	3.0930	3.4179	4.1035	2.8092	2.5660	2.7740	3.4996	1.5464	2.1738
H4	2.7478	3.5752	1.0942		1.7789	1.7810	3.4251	4.0300	4.2758	3.0286	2.7758	2.5338	3.7534	2.1743	3.0759
H5	2.6860	3.4905	1.0930	1.7789		1.7742	4.0960	4.2553	5.1405	3.8231	3.5164	3.7611	4.3294	2.1875	2.5375
H6	3.4049	4.4784	1.0926	1.7810	1.7742		2.7710	2.9845	3.7937	2.2217	2.8346	3.1640	3.8370	2.1762	2.4867
C7	3.8361	4.9202	3.0930	3.4251	4.0960	2.7710		1.0957	1.0937	1.0936	1.5398	2.1788	2.1693	2.5609	2.7664
H8	4.1033	5.2097	3.4179	4.0300	4.2553	2.9845	1.0957		1.7734	1.7773	2.1798	3.0862	2.5471	2.7744	2.5278
H9	4.6286	5.6271	4.1035	4.2758	5.1405	3.7937	1.0937	1.7734		1.7683	2.1761	2.5472	2.4719	3.5076	3.7463
H10	4.2212	5.3324	2.8092	3.0286	3.8231	2.2217	1.0936	1.7773	1.7683		2.1893	2.5071	3.0840	2.8670	3.1894
C11	2.4639	3.4642	2.5660	2.7758	3.5164	2.8346	1.5398	2.1798	2.1761	2.1893		1.0958	1.0954	1.5518	2.1691
H12	2.7179	3.5386	2.7740	2.5338	3.7611	3.1640	2.1788	3.0862	2.5472	2.5071	1.0958		1.7692	2.1644	3.0639
H13	2.6466	3.4459	3.4996	3.7534	4.3294	3.8370	2.1693	2.5471	2.4719	3.0840	1.0954	1.7692		2.1677	2.5087
C14	1.4660	2.6273	1.5464	2.1743	2.1875	2.1762	2.5609	2.7744	3.5076	2.8670	1.5518	2.1644	2.1677		1.0979
H15	2.0840	3.1485	2.1738	3.0759	2.5375	2.4867	2.7664	2.5278	3.7463	3.1894	2.1691	3.0639	2.5087	1.0979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.520	C1	C14	C11	109.428
C1	C14	H15	107.880	N2	C1	C14	179.207
C3	C14	C11	111.832	C3	C14	H15	109.414
H4	C3	H5	108.842	H4	C3	H6	109.066
H4	C3	C14	109.666	H5	C3	H6	108.544
H5	C3	C14	110.777	H6	C3	C14	109.910
C7	C11	H12	110.382	C7	C11	H13	109.661
C7	C11	C14	111.852	H8	C7	H9	108.189
H8	C7	H10	108.548	H8	C7	C11	110.473
H9	C7	H10	107.887	H9	C7	C11	110.291
H10	C7	C11	111.352	C11	C14	H15	108.680
H12	C11	H13	107.687	H12	C11	C14	108.436
H13	C11	C14	108.712

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

using model chemistry: M06-2X/3-21G*

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	0.341
2	N	-0.457
3	C	-0.532
4	H	0.213
5	H	0.220
6	H	0.211
7	C	-0.579
8	H	0.199
9	H	0.211
10	H	0.203
11	C	-0.365
12	H	0.215
13	H	0.222
14	C	-0.360
15	H	0.257

	x	y	z	Total
	3.695	1.192	0.490	3.913
CHELPG
AIM
ESP

	x	y	z
x	9.279	0.418	0.273
y	0.418	6.982	0.099
z	0.273	0.099	6.178

<r²>	198.387
(<r²>)^1/2	14.085

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

using model chemistry: M06-2X/3-21G*

States and conformations

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