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	hartrees
Energy at 0K	-249.281556
Energy at 298.15K	-249.290900
Nuclear repulsion energy	221.145109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3041	7.26
2	A	3088	3030	10.43
3	A	3084	3026	12.07
4	A	3070	3012	23.29
5	A	3036	2979	4.14
6	A	3003	2947	9.68
7	A	2993	2938	23.33
8	A	2988	2932	3.74
9	A	2954	2899	3.26
10	A	2323	2280	12.58
11	A	1473	1445	5.71
12	A	1463	1435	13.00
13	A	1459	1432	10.56
14	A	1450	1423	16.06
15	A	1441	1414	0.80
16	A	1375	1349	7.55
17	A	1369	1343	11.26
18	A	1338	1313	1.47
19	A	1304	1280	1.40
20	A	1274	1250	0.91
21	A	1239	1216	0.55
22	A	1156	1135	2.37
23	A	1137	1116	0.34
24	A	1093	1072	5.27
25	A	1062	1042	1.92
26	A	992	973	5.55
27	A	945	928	7.16
28	A	905	888	1.77
29	A	806	791	0.36
30	A	757	743	5.87
31	A	558	547	0.14
32	A	536	526	1.08
33	A	392	385	0.48
34	A	321	315	0.45
35	A	300	295	0.08
36	A	222	218	0.18
37	A	199	195	2.31
38	A	156	153	5.03
39	A	86	84	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.512	-0.272	0.119
N2	-2.595	-0.650	-0.099
C3	0.008	1.616	-0.150
H4	-0.098	1.644	-1.248
H5	-0.745	2.293	0.284
H6	1.008	1.999	0.111
C7	2.276	-0.420	0.064
H8	2.440	-0.352	1.156
H9	2.972	-1.179	-0.329
H10	2.565	0.549	-0.377
C11	0.844	-0.782	-0.252
H12	0.683	-0.805	-1.347
H13	0.618	-1.800	0.114
C14	-0.160	0.194	0.363
H15	-0.007	0.192	1.463

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1672	2.4388	2.7461	2.6822	3.3927	3.7915	4.0864	4.5967	4.1887	2.4396	2.6930	2.6220	1.4510	2.0707
N2	1.1672		3.4514	3.5802	3.4969	4.4769	4.8790	5.1971	5.5965	5.3047	3.4451	3.5107	3.4195	2.6181	3.1378
C3	2.4388	3.4514		1.1039	1.1016	1.1023	3.0551	3.3899	4.0777	2.7798	2.5420	2.7840	3.4802	1.5214	2.1519
H4	2.7461	3.5802	1.1039		1.7854	1.7884	3.4086	4.0254	4.2706	3.0081	2.7869	2.5726	3.7725	2.1690	3.0773
H5	2.6822	3.4969	1.1016	1.7854		1.7858	4.0661	4.2307	5.1229	3.7992	3.5029	3.7812	4.3175	2.1808	2.5198
H6	3.3927	4.4769	1.1023	1.7884	1.7858		2.7317	2.9444	3.7619	2.1830	2.8101	3.1778	3.8194	2.1651	2.4747
C7	3.7915	4.8790	3.0551	3.4086	4.0661	2.7317		1.1054	1.1024	1.1036	1.5105	2.1632	2.1577	2.5295	2.7465
H8	4.0864	5.1971	3.3899	4.0254	4.2307	2.9444	1.1054		1.7807	1.7827	2.1709	3.0913	2.5494	2.7719	2.5254
H9	4.5967	5.5965	4.0777	4.2706	5.1229	3.7619	1.1024	1.7807		1.7761	2.1655	2.5329	2.4740	3.4885	3.7370
H10	4.1887	5.3047	2.7798	3.0081	3.7992	2.1830	1.1036	1.7827	1.7761		2.1794	2.5136	3.0905	2.8459	3.1829
C11	2.4396	3.4451	2.5420	2.7869	3.5029	2.8101	1.5105	2.1709	2.1655	2.1794		1.1069	1.1051	1.5295	2.1488
H12	2.6930	3.5107	2.7840	2.5726	3.7812	3.1778	2.1632	3.0913	2.5329	2.5136	1.1069		1.7689	2.1523	3.0609
H13	2.6220	3.4195	3.4802	3.7725	4.3175	3.8194	2.1577	2.5494	2.4740	3.0905	1.1051	1.7689		2.1547	2.4861
C14	1.4510	2.6181	1.5214	2.1690	2.1808	2.1651	2.5295	2.7719	3.4885	2.8459	1.5295	2.1523	2.1547		1.1107
H15	2.0707	3.1378	2.1519	3.0773	2.5198	2.4747	2.7465	2.5254	3.7370	3.1829	2.1488	3.0609	2.4861	1.1107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.246	C1	C14	C11	109.844
C1	C14	H15	107.113	N2	C1	C14	178.891
C3	C14	C11	112.857	C3	C14	H15	108.677
H4	C3	H5	108.096	H4	C3	H6	108.317
H4	C3	C14	110.410	H5	C3	H6	108.242
H5	C3	C14	111.486	H6	C3	C14	110.193
C7	C11	H12	110.532	C7	C11	H13	110.199
C7	C11	C14	112.623	H8	C7	H9	107.516
H8	C7	H10	107.612	H8	C7	C11	111.234
H9	C7	H10	107.247	H9	C7	C11	110.986
H10	C7	C11	112.027	C11	C14	H15	107.905
H12	C11	H13	106.200	H12	C11	C14	108.388
H13	C11	C14	108.668

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

using model chemistry: LSDA/6-31G*

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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Number	Element	Mulliken
1	C	0.324
2	N	-0.444
3	C	-0.540
4	H	0.195
5	H	0.201
6	H	0.188
7	C	-0.543
8	H	0.178
9	H	0.190
10	H	0.182
11	C	-0.314
12	H	0.184
13	H	0.190
14	C	-0.199
15	H	0.207

	x	y	z	Total
	3.852	1.210	0.516	4.070
CHELPG
AIM
ESP

	x	y	z
x	10.442	0.461	0.285
y	0.461	7.830	0.119
z	0.285	0.119	6.889

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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