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	hartrees
Energy at 0K	-248.222815
Energy at 298.15K	-248.232448
HF Energy	-247.643713
Nuclear repulsion energy	217.922067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3027	16.45
2	A	3170	3016	25.93
3	A	3168	3014	22.09
4	A	3156	3003	22.28
5	A	3133	2980	5.01
6	A	3094	2943	7.22
7	A	3091	2941	18.39
8	A	3086	2936	10.91
9	A	3084	2934	1.71
10	A	2133	2029	3.15
11	A	1612	1533	4.19
12	A	1604	1526	9.21
13	A	1598	1520	9.10
14	A	1596	1518	5.98
15	A	1582	1505	0.79
16	A	1498	1425	5.54
17	A	1487	1415	6.10
18	A	1434	1364	0.55
19	A	1402	1334	0.47
20	A	1384	1317	0.57
21	A	1351	1285	0.16
22	A	1241	1180	1.54
23	A	1173	1116	4.05
24	A	1166	1109	4.94
25	A	1046	995	2.97
26	A	1032	982	1.05
27	A	996	947	4.94
28	A	897	854	0.13
29	A	842	801	2.22
30	A	778	740	2.59
31	A	590	561	0.42
32	A	555	528	1.24
33	A	410	390	0.54
34	A	344	327	0.23
35	A	294	280	0.23
36	A	230	219	0.30
37	A	217	206	1.02
38	A	180	171	3.46
39	A	92	88	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.294	0.123
N2	-2.635	-0.686	-0.085
C3	-0.022	1.656	-0.153
H4	-0.161	1.673	-1.239
H5	-0.775	2.301	0.311
H6	0.970	2.047	0.086
C7	2.332	-0.431	0.091
H8	2.451	-0.452	1.180
H9	3.014	-1.170	-0.344
H10	2.624	0.558	-0.274
C11	0.870	-0.767	-0.297
H12	0.743	-0.712	-1.385
H13	0.640	-1.793	0.015
C14	-0.161	0.197	0.369
H15	0.012	0.188	1.454

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1889	2.4813	2.7570	2.7100	3.4269	3.8674	4.1247	4.6536	4.2616	2.4846	2.7614	2.6419	1.4775	2.0951
N2	1.1889		3.5097	3.6080	3.5420	4.5277	4.9773	5.2467	5.6759	5.4081	3.5130	3.6198	3.4587	2.6664	3.1843
C3	2.4813	3.5097		1.0949	1.0945	1.0935	3.1560	3.5131	4.1522	2.8680	2.5860	2.7768	3.5159	1.5558	2.1771
H4	2.7570	3.6080	1.0949		1.7814	1.7826	3.5235	4.1468	4.3549	3.1522	2.8116	2.5551	3.7718	2.1826	3.0803
H5	2.7100	3.5420	1.0945	1.7814		1.7774	4.1435	4.3296	5.1800	3.8646	3.5341	3.7764	4.3420	2.1931	2.5284
H6	3.4269	4.5277	1.0935	1.7826	1.7774		2.8280	3.1044	3.8355	2.2547	2.8417	3.1353	3.8548	2.1868	2.4991
C7	3.8674	4.9773	3.1560	3.5235	4.1435	2.8280		1.0961	1.0952	1.0938	1.5493	2.1869	2.1735	2.5859	2.7617
H8	4.1247	5.2467	3.5131	4.1468	4.3296	3.1044	1.0961		1.7764	1.7790	2.1862	3.0927	2.5368	2.8110	2.5369
H9	4.6536	5.6759	4.1522	4.3549	5.1800	3.8355	1.0952	1.7764		1.7724	2.1817	2.5395	2.4804	3.5291	3.7538
H10	4.2616	5.4081	2.8680	3.1522	3.8646	2.2547	1.0938	1.7790	1.7724		2.1982	2.5273	3.0898	2.8809	3.1540
C11	2.4846	3.5130	2.5860	2.8116	3.5341	2.8417	1.5493	2.1862	2.1817	2.1982		1.0968	1.0967	1.5603	2.1712
H12	2.7614	3.6198	2.7768	2.5551	3.7764	3.1353	2.1869	3.0927	2.5395	2.5273	1.0968		1.7712	2.1720	3.0666
H13	2.6419	3.4587	3.5159	3.7718	4.3420	3.8548	2.1735	2.5368	2.4804	3.0898	1.0967	1.7712		2.1738	2.5279
C14	1.4775	2.6664	1.5558	2.1826	2.1931	2.1868	2.5859	2.8110	3.5291	2.8809	1.5603	2.1720	2.1738		1.0991
H15	2.0951	3.1843	2.1771	3.0803	2.5284	2.4991	2.7617	2.5369	3.7538	3.1540	2.1712	3.0666	2.5279	1.0991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.753	C1	C14	C11	109.722
C1	C14	H15	107.906	N2	C1	C14	179.528
C3	C14	C11	112.177	C3	C14	H15	108.965
H4	C3	H5	108.906	H4	C3	H6	109.098
H4	C3	C14	109.631	H5	C3	H6	108.657
H5	C3	C14	110.478	H6	C3	C14	110.040
C7	C11	H12	110.301	C7	C11	H13	109.258
C7	C11	C14	112.519	H8	C7	H9	108.320
H8	C7	H10	108.658	H8	C7	C11	110.288
H9	C7	H10	108.133	H9	C7	C11	109.982
H10	C7	C11	111.376	C11	C14	H15	108.209
H12	C11	H13	107.695	H12	C11	C14	108.395
H13	C11	C14	108.540

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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