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	hartrees
Energy at 0K	-250.651931
Energy at 298.15K	-250.661400
Nuclear repulsion energy	220.256699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3023	20.32
2	A	3132	3015	22.27
3	A	3121	3005	43.37
4	A	3113	2996	38.09
5	A	3086	2971	4.46
6	A	3056	2942	13.51
7	A	3051	2937	27.69
8	A	3042	2928	19.40
9	A	3032	2919	3.06
10	A	2359	2271	11.84
11	A	1525	1468	4.04
12	A	1517	1460	14.75
13	A	1513	1456	9.42
14	A	1508	1451	10.40
15	A	1496	1440	0.42
16	A	1424	1371	4.87
17	A	1419	1366	7.08
18	A	1387	1336	0.50
19	A	1354	1303	1.01
20	A	1328	1278	1.50
21	A	1289	1241	0.55
22	A	1189	1144	2.39
23	A	1146	1103	0.21
24	A	1122	1080	6.16
25	A	1057	1018	1.41
26	A	1004	966	1.34
27	A	979	942	6.16
28	A	906	872	0.41
29	A	816	785	0.68
30	A	769	740	3.66
31	A	576	555	0.08
32	A	544	524	1.20
33	A	398	383	0.24
34	A	326	314	0.69
35	A	283	272	0.13
36	A	222	214	0.12
37	A	209	201	2.12
38	A	166	160	5.51
39	A	86	83	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	-0.298	0.115
N2	-2.584	-0.693	-0.090
C3	-0.039	1.645	-0.149
H4	-0.144	1.689	-1.236
H5	-0.809	2.284	0.290
H6	0.934	2.060	0.121
C7	2.309	-0.419	0.075
H8	2.466	-0.373	1.158
H9	2.986	-1.179	-0.322
H10	2.618	0.540	-0.348
C11	0.864	-0.765	-0.266
H12	0.724	-0.778	-1.352
H13	0.639	-1.779	0.082
C14	-0.165	0.202	0.356
H15	-0.023	0.199	1.445

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1538	2.4569	2.7683	2.6833	3.4028	3.8299	4.1202	4.6117	4.2466	2.4584	2.7228	2.6178	1.4633	2.0624
N2	1.1538		3.4564	3.5971	3.4865	4.4720	4.9028	5.2116	5.5961	5.3521	3.4531	3.5412	3.4054	2.6170	3.1157
C3	2.4569	3.4564		1.0932	1.0919	1.0916	3.1341	3.4726	4.1426	2.8846	2.5769	2.8111	3.4981	1.5344	2.1521
H4	2.7683	3.5971	1.0932		1.7678	1.7719	3.4890	4.0979	4.3425	3.1198	2.8246	2.6170	3.7910	2.1781	3.0692
H5	2.6833	3.4865	1.0919	1.7678		1.7652	4.1312	4.3056	5.1738	3.8973	3.5218	3.7971	4.3175	2.1802	2.5092
H6	3.4028	4.4720	1.0916	1.7719	1.7652		2.8349	3.0571	3.8601	2.3163	2.8525	3.2043	3.8501	2.1719	2.4767
C7	3.8299	4.9028	3.1341	3.4890	4.1312	2.8349		1.0950	1.0931	1.0930	1.5240	2.1629	2.1529	2.5657	2.7740
H8	4.1202	5.2116	3.4726	4.0979	4.3056	3.0571	1.0950		1.7629	1.7679	2.1785	3.0822	2.5431	2.8103	2.5704
H9	4.6117	5.5961	4.1426	4.3425	5.1738	3.8601	1.0931	1.7629		1.7587	2.1629	2.5186	2.4558	3.5067	3.7519
H10	4.2466	5.3521	2.8846	3.1198	3.8973	2.3163	1.0930	1.7679	1.7587		2.1879	2.5167	3.0784	2.8905	3.2104
C11	2.4584	3.4531	2.5769	2.8246	3.5218	2.8525	1.5240	2.1785	2.1629	2.1879		1.0958	1.0947	1.5428	2.1547
H12	2.7228	3.5412	2.8111	2.6170	3.7971	3.2043	2.1629	3.0822	2.5186	2.5167	1.0958		1.7512	2.1601	3.0555
H13	2.6178	3.4054	3.4981	3.7910	4.3175	3.8501	2.1529	2.5431	2.4558	3.0784	1.0947	1.7512		2.1547	2.4911
C14	1.4633	2.6170	1.5344	2.1781	2.1802	2.1719	2.5657	2.8103	3.5067	2.8905	1.5428	2.1601	2.1547		1.0984
H15	2.0624	3.1157	2.1521	3.0692	2.5092	2.4767	2.7740	2.5704	3.7519	3.2104	2.1547	3.0555	2.4911	1.0984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.070	C1	C14	C11	109.705
C1	C14	H15	106.366	N2	C1	C14	179.225
C3	C14	C11	113.740	C3	C14	H15	108.515
H4	C3	H5	108.008	H4	C3	H6	108.392
H4	C3	C14	110.867	H5	C3	H6	107.886
H5	C3	C14	111.108	H6	C3	C14	110.468
C7	C11	H12	110.231	C7	C11	H13	109.508
C7	C11	C14	113.567	H8	C7	H9	107.355
H8	C7	H10	107.805	H8	C7	C11	111.520
H9	C7	H10	107.121	H9	C7	C11	110.395
H10	C7	C11	112.407	C11	C14	H15	108.156
H12	C11	H13	106.160	H12	C11	C14	108.723
H13	C11	C14	108.368

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

using model chemistry: B3PW91/6-311G*

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	0.172
2	N	-0.276
3	C	-0.645
4	H	0.238
5	H	0.247
6	H	0.241
7	C	-0.666
8	H	0.224
9	H	0.236
10	H	0.231
11	C	-0.425
12	H	0.235
13	H	0.243
14	C	-0.313
15	H	0.259

	x	y	z	Total
	3.881	1.306	0.511	4.127
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	198.613
(<r²>)^1/2	14.093

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

using model chemistry: B3PW91/6-311G*

States and conformations

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