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	hartrees
Energy at 0K	-249.341329
Energy at 298.15K	-249.350729
Nuclear repulsion energy	221.867813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3024	8.71
2	A	3063	3013	12.55
3	A	3058	3008	14.80
4	A	3045	2995	27.13
5	A	3014	2964	3.35
6	A	2981	2933	10.67
7	A	2975	2927	24.65
8	A	2968	2919	6.11
9	A	2940	2892	2.73
10	A	2317	2280	13.51
11	A	1460	1437	6.04
12	A	1448	1424	18.82
13	A	1444	1421	14.87
14	A	1437	1414	18.22
15	A	1425	1402	0.92
16	A	1362	1339	11.14
17	A	1356	1334	13.97
18	A	1331	1309	3.47
19	A	1299	1278	1.07
20	A	1273	1252	0.37
21	A	1235	1215	0.06
22	A	1150	1132	2.23
23	A	1132	1114	0.43
24	A	1089	1071	4.97
25	A	1058	1041	1.99
26	A	989	973	5.58
27	A	943	927	7.49
28	A	902	887	1.80
29	A	803	790	0.35
30	A	754	742	5.79
31	A	568	558	0.10
32	A	541	532	1.16
33	A	395	389	0.36
34	A	320	315	0.42
35	A	306	301	0.13
36	A	217	213	0.17
37	A	201	198	2.09
38	A	159	157	5.04
39	A	92	91	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	-1.511	-0.268	0.118
N2	-2.585	-0.640	-0.105
C3	0.016	1.608	-0.149
H4	-0.064	1.634	-1.248
H5	-0.745	2.287	0.261
H6	1.005	1.997	0.133
C7	2.267	-0.415	0.056
H8	2.439	-0.304	1.141
H9	2.962	-1.186	-0.308
H10	2.557	0.533	-0.424
C11	0.838	-0.789	-0.239
H12	0.666	-0.836	-1.330
H13	0.619	-1.800	0.146
C14	-0.164	0.191	0.365
H15	-0.020	0.192	1.465

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1577	2.4339	2.7530	2.6714	3.3858	3.7820	4.0808	4.5868	4.1822	2.4326	2.6762	2.6243	1.4449	2.0619
N2	1.1577		3.4380	3.5823	3.4764	4.4608	4.8600	5.1869	5.5777	5.2840	3.4285	3.4800	3.4170	2.6024	3.1204
C3	2.4339	3.4380		1.1020	1.0996	1.1002	3.0336	3.3455	4.0638	2.7732	2.5359	2.7913	3.4733	1.5179	2.1473
H4	2.7530	3.5823	1.1020		1.7805	1.7844	3.3660	3.9654	4.2416	2.9597	2.7749	2.5766	3.7680	2.1663	3.0723
H5	2.6714	3.4764	1.0996	1.7805		1.7795	4.0519	4.1986	5.1122	3.8019	3.4958	3.7789	4.3101	2.1774	2.5225
H6	3.3858	4.4608	1.1002	1.7844	1.7795		2.7225	2.8917	3.7621	2.2047	2.8156	3.2064	3.8157	2.1633	2.4653
C7	3.7820	4.8600	3.0336	3.3660	4.0519	2.7225		1.1036	1.1004	1.1015	1.5071	2.1592	2.1544	2.5246	2.7537
H8	4.0808	5.1869	3.3455	3.9654	4.1986	2.8917	1.1036		1.7750	1.7786	2.1689	3.0871	2.5566	2.7609	2.5292
H9	4.5868	5.5777	4.0638	4.2416	5.1122	3.7621	1.1004	1.7750		1.7701	2.1625	2.5374	2.4641	3.4820	3.7330
H10	4.1822	5.2840	2.7732	2.9597	3.8019	2.2047	1.1015	1.7786	1.7701		2.1772	2.5043	3.0859	2.8540	3.2133
C11	2.4326	3.4285	2.5359	2.7749	3.4958	2.8156	1.5071	2.1689	2.1625	2.1772		1.1051	1.1033	1.5265	2.1454
H12	2.6762	3.4800	2.7913	2.5766	3.7789	3.2064	2.1592	3.0871	2.5374	2.5043	1.1051		1.7636	2.1491	3.0561
H13	2.6243	3.4170	3.4733	3.7680	4.3101	3.8157	2.1544	2.5566	2.4641	3.0859	1.1033	1.7636		2.1507	2.4728
C14	1.4449	2.6024	1.5179	2.1663	2.1774	2.1633	2.5246	2.7609	3.4820	2.8540	1.5265	2.1491	2.1507		1.1092
H15	2.0619	3.1204	2.1473	3.0723	2.5225	2.4653	2.7537	2.5292	3.7330	3.2133	2.1454	3.0561	2.4728	1.1092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.446	C1	C14	C11	109.872
C1	C14	H15	106.932	N2	C1	C14	178.722
C3	C14	C11	112.807	C3	C14	H15	108.645
H4	C3	H5	107.943	H4	C3	H6	108.248
H4	C3	C14	110.545	H5	C3	H6	107.986
H5	C3	C14	111.578	H6	C3	C14	110.424
C7	C11	H12	110.556	C7	C11	H13	110.284
C7	C11	C14	112.653	H8	C7	H9	107.290
H8	C7	H10	107.530	H8	C7	C11	111.423
H9	C7	H10	107.012	H9	C7	C11	111.105
H10	C7	C11	112.223	C11	C14	H15	107.926
H12	C11	H13	105.994	H12	C11	C14	108.441
H13	C11	C14	108.667

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

using model chemistry: LSDA/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
1	C	0.136
2	N	-0.214
3	C	-0.712
4	H	0.259
5	H	0.270
6	H	0.261
7	C	-0.733
8	H	0.245
9	H	0.260
10	H	0.253
11	C	-0.471
12	H	0.258
13	H	0.267
14	C	-0.360
15	H	0.282

	x	y	z	Total
	3.884	1.198	0.546	4.101
CHELPG
AIM
ESP

	x	y	z
x	10.989	0.432	0.280
y	0.432	8.471	0.128
z	0.280	0.128	7.442

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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