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	hartrees
Energy at 0K	-250.010926
Energy at 298.15K	-250.020418
HF Energy	-249.106597
Nuclear repulsion energy	220.618222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3028	14.32
2	A	3183	3017	22.90
3	A	3182	3016	23.12
4	A	3171	3006	26.51
5	A	3143	2979	7.35
6	A	3096	2934	13.33
7	A	3091	2930	22.21
8	A	3086	2925	2.43
9	A	3084	2923	12.41
10	A	2204	2090	0.02
11	A	1536	1456	1.62
12	A	1526	1447	11.56
13	A	1520	1441	10.02
14	A	1518	1439	4.44
15	A	1502	1424	0.47
16	A	1440	1365	4.03
17	A	1437	1362	3.89
18	A	1404	1331	0.25
19	A	1368	1297	0.98
20	A	1333	1264	2.06
21	A	1304	1236	1.30
22	A	1211	1147	1.43
23	A	1168	1107	0.29
24	A	1132	1073	3.66
25	A	1072	1016	1.26
26	A	1019	966	0.75
27	A	991	940	3.29
28	A	919	871	0.24
29	A	828	784	0.49
30	A	781	741	1.86
31	A	556	527	0.15
32	A	530	502	0.61
33	A	408	387	0.20
34	A	317	301	0.50
35	A	299	283	0.06
36	A	214	203	0.05
37	A	200	190	2.03
38	A	155	147	5.06
39	A	94	89	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	-1.491	-0.321	0.125
N2	-2.558	-0.726	-0.118
C3	-0.106	1.649	-0.150
H4	-0.261	1.651	-1.229
H5	-0.882	2.259	0.311
H6	0.854	2.103	0.070
C7	2.342	-0.385	0.044
H8	2.522	-0.344	1.119
H9	3.006	-1.132	-0.388
H10	2.603	0.576	-0.389
C11	0.877	-0.758	-0.233
H12	0.707	-0.809	-1.309
H13	0.702	-1.751	0.183
C14	-0.177	0.200	0.380
H15	-0.022	0.222	1.462

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1667	2.4232	2.6895	2.6568	3.3731	3.8345	4.1345	4.5984	4.2219	2.4347	2.6694	2.6184	1.4359	2.0590
N2	1.1667		3.4131	3.4869	3.4496	4.4362	4.9144	5.2422	5.5852	5.3287	3.4370	3.4762	3.4299	2.6022	3.1342
C3	2.4232	3.4131		1.0900	1.0895	1.0851	3.1888	3.5345	4.1807	2.9235	2.6011	2.8364	3.5101	1.5446	2.1547
H4	2.6895	3.4869	1.0900		1.7686	1.7709	3.5417	4.1524	4.3739	3.1723	2.8443	2.6448	3.8071	2.1687	3.0566
H5	2.6568	3.4496	1.0895	1.7686		1.7599	4.1780	4.3609	5.2064	3.9327	3.5343	3.8160	4.3128	2.1772	2.4924
H6	3.3731	4.4362	1.0851	1.7709	1.7599		2.8991	3.1421	3.9126	2.3666	2.8770	3.2256	3.8585	2.1869	2.4991
C7	3.8345	4.9144	3.1888	3.5417	4.1780	2.8991		1.0906	1.0891	1.0853	1.5369	2.1648	2.1392	2.6082	2.8231
H8	4.1345	5.2422	3.5345	4.1524	4.3609	3.1421	1.0906		1.7679	1.7684	2.1692	3.0674	2.4835	2.8511	2.6292
H9	4.5984	5.5852	4.1807	4.3739	5.2064	3.9126	1.0891	1.7679		1.7550	2.1671	2.4982	2.4533	3.5354	3.7984
H10	4.2219	5.3287	2.9235	3.1723	3.9327	2.3666	1.0853	1.7684	1.7550		2.1860	2.5214	3.0582	2.9087	3.2315
C11	2.4347	3.4370	2.6011	2.8443	3.5343	2.8770	1.5369	2.1692	2.1671	2.1860		1.0907	1.0911	1.5510	2.1550
H12	2.6694	3.4762	2.8364	2.6448	3.8160	3.2256	2.1648	3.0674	2.4982	2.5214	1.0907		1.7649	2.1574	3.0457
H13	2.6184	3.4299	3.5101	3.8071	4.3128	3.8585	2.1392	2.4835	2.4533	3.0582	1.0911	1.7649		2.1485	2.4600
C14	1.4359	2.6022	1.5446	2.1687	2.1772	2.1869	2.6082	2.8511	3.5354	2.9087	1.5510	2.1574	2.1485		1.0932
H15	2.0590	3.1342	2.1547	3.0566	2.4924	2.4991	2.8231	2.6292	3.7984	3.2315	2.1550	3.0457	2.4600	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	108.725	C1	C14	C11	109.136
C1	C14	H15	108.241	N2	C1	C14	178.058
C3	C14	C11	114.331	C3	C14	H15	108.329
H4	C3	H5	108.484	H4	C3	H6	109.010
H4	C3	C14	109.596	H5	C3	H6	108.060
H5	C3	C14	110.297	H6	C3	C14	111.329
C7	C11	H12	109.785	C7	C11	H13	107.774
C7	C11	C14	115.266	H8	C7	H9	108.402
H8	C7	H10	108.723	H8	C7	C11	110.137
H9	C7	H10	107.629	H9	C7	C11	110.057
H10	C7	C11	111.795	C11	C14	H15	107.920
H12	C11	H13	107.990	H12	C11	C14	108.246
H13	C11	C14	107.541

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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