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	hartrees
Energy at 0K	-43.116014
Energy at 298.15K	-43.125373
HF Energy	-42.346800
Nuclear repulsion energy	119.072671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3041	23.58
2	A	3196	3034	24.76
3	A	3192	3031	49.98
4	A	3182	3021	34.95
5	A	3163	3003	6.52
6	A	3117	2959	10.70
7	A	3099	2942	18.85
8	A	3094	2937	19.75
9	A	3086	2930	23.81
10	A	2160	2051	0.05
11	A	1541	1463	2.80
12	A	1529	1452	15.09
13	A	1525	1447	9.19
14	A	1523	1446	6.20
15	A	1511	1435	0.32
16	A	1449	1375	2.52
17	A	1445	1372	5.66
18	A	1409	1338	0.87
19	A	1374	1304	1.23
20	A	1337	1269	1.86
21	A	1300	1235	1.68
22	A	1210	1149	2.19
23	A	1175	1116	0.20
24	A	1129	1072	5.87
25	A	1077	1022	1.71
26	A	1023	971	0.83
27	A	991	941	6.04
28	A	918	871	0.33
29	A	821	780	1.13
30	A	776	737	3.95
31	A	542	514	0.74
32	A	520	494	1.24
33	A	399	378	0.24
34	A	311	295	0.16
35	A	295	280	0.09
36	A	209	199	0.02
37	A	191	182	1.77
38	A	153	146	4.42
39	A	88	84	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.597	-0.331	0.133
N2	-2.701	-0.746	-0.101
C3	-0.108	1.633	-0.149
H4	-0.207	1.647	-1.248
H5	-0.900	2.266	0.284
H6	0.870	2.063	0.126
C7	2.271	-0.406	0.062
H8	2.422	-0.312	1.153
H9	2.959	-1.183	-0.313
H10	2.555	0.550	-0.409
C11	0.809	-0.792	-0.259
H12	0.647	-0.810	-1.352
H13	0.606	-1.810	0.119
C14	-0.219	0.181	0.380
H15	-0.074	0.181	1.477

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.2016	2.4809	2.7847	2.6936	3.4376	3.8694	4.1468	4.6566	4.2791	2.4813	2.7338	2.6536	1.4909	2.0949
N2	1.2016		3.5187	3.6412	3.5300	4.5481	4.9856	5.2917	5.6803	5.4215	3.5136	3.5747	3.4805	2.6922	3.2013
C3	2.4809	3.5187		1.1040	1.1031	1.1026	3.1395	3.4464	4.1666	2.8859	2.5943	2.8253	3.5262	1.5494	2.1801
H4	2.7847	3.6412	1.1040		1.7919	1.7946	3.4746	4.0645	4.3488	3.0880	2.8215	2.6032	3.8057	2.1916	3.0977
H5	2.6936	3.5300	1.1031	1.7919		1.7883	4.1525	4.2943	5.2104	3.9195	3.5452	3.8121	4.3489	2.1962	2.5409
H6	3.4376	4.5481	1.1026	1.7946	1.7883		2.8394	3.0178	3.8855	2.3271	2.8812	3.2382	3.8822	2.1893	2.5016
C7	3.8694	4.9856	3.1395	3.4746	4.1525	2.8394		1.1055	1.1040	1.1031	1.5454	2.1908	2.1790	2.5775	2.8003
H8	4.1468	5.2917	3.4464	4.0645	4.2943	3.0178	1.1055		1.7879	1.7899	2.1967	3.1105	2.5716	2.7955	2.5644
H9	4.6566	5.6803	4.1666	4.3488	5.2104	3.8855	1.1040	1.7879		1.7827	2.1857	2.5620	2.4731	3.5269	3.7763
H10	4.2791	5.4215	2.8859	3.0880	3.9195	2.3271	1.1031	1.7899	1.7827		2.2069	2.5250	3.1063	2.9075	3.2564
C11	2.4813	3.5136	2.5943	2.8215	3.5452	2.8812	1.5454	2.1967	2.1857	2.2069		1.1055	1.1050	1.5527	2.1767
H12	2.7338	3.5747	2.8253	2.6032	3.8121	3.2382	2.1908	3.1105	2.5620	2.5250	1.1055		1.7796	2.1754	3.0830
H13	2.6536	3.4805	3.5262	3.8057	4.3489	3.8822	2.1790	2.5716	2.4731	3.1063	1.1050	1.7796		2.1707	2.5040
C14	1.4909	2.6922	1.5494	2.1916	2.1962	2.1893	2.5775	2.7955	3.5269	2.9075	1.5527	2.1754	2.1707		1.1063
H15	2.0949	3.2013	2.1801	3.0977	2.5409	2.5016	2.8003	2.5644	3.7763	3.2564	2.1767	3.0830	2.5040	1.1063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.358	C1	C14	C11	109.211
C1	C14	H15	106.594	N2	C1	C14	178.279
C3	C14	C11	113.505	C3	C14	H15	109.210
H4	C3	H5	108.562	H4	C3	H6	108.841
H4	C3	C14	110.240	H5	C3	H6	108.345
H5	C3	C14	110.657	H6	C3	C14	110.140
C7	C11	H12	110.363	C7	C11	H13	109.472
C7	C11	C14	112.599	H8	C7	H9	108.033
H8	C7	H10	108.277	H8	C7	C11	110.828
H9	C7	H10	107.738	H9	C7	C11	110.054
H10	C7	C11	111.780	C11	C14	H15	108.731
H12	C11	H13	107.227	H12	C11	C14	108.672
H13	C11	C14	108.342

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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

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