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	hartrees
Energy at 0K	-249.905571
Energy at 298.15K	-249.915040
HF Energy	-249.043421
Nuclear repulsion energy	218.784500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3050	12.69
2	A	3191	3040	14.14
3	A	3189	3038	23.44
4	A	3179	3028	22.23
5	A	3144	2995	8.72
6	A	3091	2944	9.77
7	A	3090	2943	21.95
8	A	3084	2938	17.97
9	A	3083	2937	2.18
10	A	2182	2078	0.54
11	A	1508	1436	1.93
12	A	1500	1429	8.31
13	A	1496	1425	6.64
14	A	1491	1420	8.79
15	A	1480	1410	0.24
16	A	1415	1348	1.63
17	A	1408	1341	3.72
18	A	1378	1313	0.23
19	A	1351	1286	1.34
20	A	1316	1254	2.76
21	A	1282	1221	1.88
22	A	1191	1135	2.12
23	A	1165	1110	0.20
24	A	1121	1068	3.06
25	A	1075	1024	1.68
26	A	1012	964	1.46
27	A	973	927	3.34
28	A	916	873	0.26
29	A	817	779	0.44
30	A	776	739	2.75
31	A	549	523	0.13
32	A	527	502	0.68
33	A	401	382	0.20
34	A	320	305	0.41
35	A	294	280	0.08
36	A	226	215	0.09
37	A	202	192	1.81
38	A	158	150	4.39
39	A	92	88	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.283	0.123
N2	-2.625	-0.673	-0.102
C3	-0.008	1.641	-0.152
H4	-0.107	1.661	-1.251
H5	-0.784	2.294	0.277
H6	0.977	2.051	0.120
C7	2.313	-0.426	0.063
H8	2.470	-0.348	1.153
H9	2.991	-1.205	-0.320
H10	2.614	0.530	-0.394
C11	0.859	-0.781	-0.255
H12	0.699	-0.803	-1.348
H13	0.634	-1.796	0.118
C14	-0.155	0.202	0.370
H15	-0.009	0.203	1.467

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1860	2.4669	2.7714	2.6866	3.4232	3.8438	4.1293	4.6334	4.2522	2.4670	2.7187	2.6389	1.4767	2.0856
N2	1.1860		3.4934	3.6197	3.5123	4.5210	4.9467	5.2577	5.6455	5.3830	3.4886	3.5517	3.4543	2.6625	3.1738
C3	2.4669	3.4934		1.1030	1.1014	1.1008	3.1151	3.4353	4.1380	2.8578	2.5743	2.8112	3.5065	1.5380	2.1659
H4	2.7714	3.6197	1.1030		1.7869	1.7905	3.4552	4.0569	4.3224	3.0688	2.8086	2.5943	3.7910	2.1812	3.0859
H5	2.6866	3.5123	1.1014	1.7869		1.7841	4.1272	4.2822	5.1820	3.8868	3.5267	3.7991	4.3317	2.1868	2.5280
H6	3.4232	4.5210	1.1008	1.7905	1.7841		2.8148	3.0089	3.8542	2.2931	2.8590	3.2216	3.8619	2.1823	2.4906
C7	3.8438	4.9467	3.1151	3.4552	4.1272	2.8148		1.1039	1.1020	1.1016	1.5303	2.1773	2.1673	2.5647	2.7851
H8	4.1293	5.2577	3.4353	4.0569	4.2822	3.0089	1.1039		1.7820	1.7849	2.1833	3.0989	2.5571	2.7942	2.5591
H9	4.6334	5.6455	4.1380	4.3224	5.1820	3.8542	1.1020	1.7820		1.7773	2.1753	2.5448	2.4690	3.5148	3.7652
H10	4.2522	5.3830	2.8578	3.0688	3.8868	2.2931	1.1016	1.7849	1.7773		2.1951	2.5210	3.0968	2.8910	3.2329
C11	2.4670	3.4886	2.5743	2.8086	3.5267	2.8590	1.5303	2.1833	2.1753	2.1951		1.1055	1.1041	1.5439	2.1645
H12	2.7187	3.5517	2.8112	2.5943	3.7991	3.2216	2.1773	3.0989	2.5448	2.5210	1.1055		1.7719	2.1658	3.0723
H13	2.6389	3.4543	3.5065	3.7910	4.3317	3.8619	2.1673	2.5571	2.4690	3.0968	1.1041	1.7719		2.1625	2.4954
C14	1.4767	2.6625	1.5380	2.1812	2.1868	2.1823	2.5647	2.7942	3.5148	2.8910	1.5439	2.1658	2.1625		1.1068
H15	2.0856	3.1738	2.1659	3.0859	2.5280	2.4906	2.7851	2.5591	3.7652	3.2329	2.1645	3.0723	2.4954	1.1068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.811	C1	C14	C11	109.501
C1	C14	H15	106.787	N2	C1	C14	178.690
C3	C14	C11	113.298	C3	C14	H15	108.863
H4	C3	H5	108.304	H4	C3	H6	108.669
H4	C3	C14	110.274	H5	C3	H6	108.216
H5	C3	C14	110.811	H6	C3	C14	110.493
C7	C11	H12	110.358	C7	C11	H13	109.653
C7	C11	C14	113.085	H8	C7	H9	107.773
H8	C7	H10	108.052	H8	C7	C11	110.924
H9	C7	H10	107.517	H9	C7	C11	110.405
H10	C7	C11	112.003	C11	C14	H15	108.362
H12	C11	H13	106.624	H12	C11	C14	108.537
H13	C11	C14	108.358

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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