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	hartrees
Energy at 0K	-250.039856
Energy at 298.15K	-250.049380
HF Energy	-249.074227
Nuclear repulsion energy	220.160568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3024	14.33
2	A	3182	3013	15.95
3	A	3180	3012	29.65
4	A	3169	3001	25.41
5	A	3140	2974	7.10
6	A	3092	2928	10.86
7	A	3090	2927	23.57
8	A	3083	2920	9.51
9	A	3082	2919	5.96
10	A	2195	2079	0.12
11	A	1555	1473	3.29
12	A	1544	1462	18.99
13	A	1538	1456	11.02
14	A	1533	1452	7.33
15	A	1524	1443	0.33
16	A	1453	1376	6.80
17	A	1448	1371	8.40
18	A	1408	1334	0.73
19	A	1378	1305	0.78
20	A	1345	1274	0.79
21	A	1311	1242	0.48
22	A	1213	1148	1.76
23	A	1173	1111	0.16
24	A	1139	1079	5.82
25	A	1082	1025	1.37
26	A	1025	971	1.47
27	A	993	941	5.31
28	A	924	875	0.39
29	A	827	783	0.65
30	A	781	739	3.43
31	A	564	534	0.09
32	A	538	509	0.89
33	A	410	389	0.25
34	A	320	303	0.43
35	A	305	288	0.18
36	A	217	206	0.06
37	A	204	193	1.96
38	A	161	152	4.99
39	A	96	91	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	-0.279	0.121
N2	-2.607	-0.663	-0.108
C3	-0.003	1.630	-0.152
H4	-0.077	1.645	-1.242
H5	-0.783	2.279	0.252
H6	0.964	2.042	0.137
C7	2.301	-0.418	0.054
H8	2.465	-0.296	1.129
H9	2.972	-1.205	-0.297
H10	2.596	0.508	-0.442
C11	0.850	-0.787	-0.241
H12	0.681	-0.829	-1.322
H13	0.636	-1.787	0.149
C14	-0.158	0.199	0.374
H15	-0.018	0.204	1.462

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1743	2.4543	2.7645	2.6659	3.4008	3.8254	4.1121	4.6070	4.2297	2.4523	2.6894	2.6326	1.4666	2.0720
N2	1.1743		3.4700	3.6072	3.4809	4.4870	4.9168	5.2338	5.6088	5.3440	3.4621	3.5085	3.4421	2.6407	3.1500
C3	2.4543	3.4700		1.0928	1.0914	1.0907	3.0900	3.3833	4.1126	2.8463	2.5651	2.8082	3.4896	1.5324	2.1539
H4	2.7645	3.6072	1.0928		1.7698	1.7735	3.4042	3.9812	4.2790	3.0130	2.7883	2.5883	3.7707	2.1694	3.0644
H5	2.6659	3.4809	1.0914	1.7698		1.7665	4.1016	4.2370	5.1515	3.8773	3.5087	3.7789	4.3079	2.1753	2.5211
H6	3.4008	4.4870	1.0907	1.7735	1.7665		2.8010	2.9503	3.8422	2.3133	2.8564	3.2333	3.8431	2.1707	2.4692
C7	3.8254	4.9168	3.0900	3.4042	4.1016	2.8010		1.0938	1.0921	1.0913	1.5255	2.1651	2.1573	2.5554	2.7833
H8	4.1121	5.2338	3.3833	3.9812	4.2370	2.9503	1.0938		1.7646	1.7691	2.1733	3.0779	2.5548	2.7745	2.5550
H9	4.6070	5.6088	4.1126	4.2790	5.1515	3.8422	1.0921	1.7646		1.7597	2.1634	2.5384	2.4485	3.4958	3.7444
H10	4.2297	5.3440	2.8463	3.0130	3.8773	2.3133	1.0913	1.7691	1.7597		2.1832	2.4967	3.0755	2.8891	3.2481
C11	2.4523	3.4621	2.5651	2.7883	3.5087	2.8564	1.5255	2.1733	2.1634	2.1832		1.0954	1.0944	1.5384	2.1530
H12	2.6894	3.5085	2.8082	2.5883	3.7789	3.2333	2.1651	3.0779	2.5384	2.4967	1.0954		1.7557	2.1532	3.0507
H13	2.6326	3.4421	3.4896	3.7707	4.3079	3.8431	2.1573	2.5548	2.4485	3.0755	1.0944	1.7557		2.1509	2.4733
C14	1.4666	2.6407	1.5324	2.1694	2.1753	2.1707	2.5554	2.7745	3.4958	2.8891	1.5384	2.1532	2.1509		1.0975
H15	2.0720	3.1500	2.1539	3.0644	2.5211	2.4692	2.7833	2.5550	3.7444	3.2481	2.1530	3.0507	2.4733	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.822	C1	C14	C11	109.363
C1	C14	H15	106.941	N2	C1	C14	178.675
C3	C14	C11	113.297	C3	C14	H15	108.841
H4	C3	H5	108.251	H4	C3	H6	108.632
H4	C3	C14	110.331	H5	C3	H6	108.106
H5	C3	C14	110.882	H6	C3	C14	110.558
C7	C11	H12	110.322	C7	C11	H13	109.771
C7	C11	C14	113.032	H8	C7	H9	107.661
H8	C7	H10	108.123	H8	C7	C11	111.072
H9	C7	H10	107.401	H9	C7	C11	110.387
H10	C7	C11	112.019	C11	C14	H15	108.369
H12	C11	H13	106.604	H12	C11	C14	108.501
H13	C11	C14	108.386

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H9N (Butanenitrile, 2-methyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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