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	hartrees
Energy at 0K	-249.379844
Energy at 298.15K	-249.389180
Nuclear repulsion energy	222.220935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3040	5.47
2	A	3061	3028	9.28
3	A	3057	3024	8.74
4	A	3044	3010	20.05
5	A	3012	2979	2.67
6	A	2979	2947	9.33
7	A	2972	2940	21.43
8	A	2965	2933	3.93
9	A	2936	2904	1.62
10	A	2312	2287	15.60
11	A	1433	1418	4.75
12	A	1426	1411	14.77
13	A	1421	1405	10.14
14	A	1413	1398	14.66
15	A	1406	1391	1.06
16	A	1343	1328	8.20
17	A	1339	1325	10.67
18	A	1316	1302	2.90
19	A	1284	1270	1.18
20	A	1257	1243	0.51
21	A	1223	1210	0.19
22	A	1144	1131	1.90
23	A	1127	1114	0.22
24	A	1081	1070	3.30
25	A	1051	1040	2.32
26	A	981	970	5.32
27	A	933	923	6.10
28	A	897	887	2.00
29	A	799	790	0.30
30	A	748	740	5.50
31	A	561	555	0.12
32	A	534	529	0.94
33	A	388	384	0.37
34	A	319	315	0.42
35	A	286	283	0.15
36	A	218	216	0.17
37	A	196	194	2.15
38	A	155	154	5.10
39	A	81	80	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	-1.506	-0.273	0.120
N2	-2.576	-0.652	-0.094
C3	0.004	1.612	-0.149
H4	-0.113	1.642	-1.242
H5	-0.742	2.285	0.293
H6	1.003	1.992	0.103
C7	2.265	-0.421	0.071
H8	2.420	-0.378	1.161
H9	2.962	-1.167	-0.332
H10	2.556	0.555	-0.344
C11	0.841	-0.774	-0.261
H12	0.686	-0.780	-1.353
H13	0.609	-1.792	0.087
C14	-0.160	0.193	0.358
H15	-0.008	0.185	1.454

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1556	2.4301	2.7318	2.6757	3.3798	3.7740	4.0626	4.5789	4.1712	2.4296	2.6888	2.6035	1.4437	2.0575
N2	1.1556		3.4333	3.5568	3.4847	4.4542	4.8498	5.1586	5.5677	5.2785	3.4237	3.4995	3.3877	2.5992	3.1134
C3	2.4301	3.4333		1.0998	1.0974	1.0980	3.0486	3.3931	4.0632	2.7696	2.5311	2.7634	3.4654	1.5155	2.1458
H4	2.7318	3.5568	1.0998		1.7786	1.7823	3.4115	4.0339	4.2639	3.0192	2.7769	2.5531	3.7527	2.1590	3.0663
H5	2.6757	3.4847	1.0974	1.7786		1.7793	4.0513	4.2241	5.1019	3.7786	3.4887	3.7606	4.3000	2.1722	2.5092
H6	3.3798	4.4542	1.0980	1.7823	1.7793		2.7229	2.9568	3.7426	2.1629	2.7942	3.1466	3.8043	2.1569	2.4718
C7	3.7740	4.8498	3.0486	3.4115	4.0513	2.7229		1.1012	1.0981	1.0994	1.5044	2.1567	2.1504	2.5183	2.7288
H8	4.0626	5.1586	3.3931	4.0339	4.2241	2.9568	1.1012		1.7736	1.7757	2.1615	3.0802	2.5364	2.7620	2.5096
H9	4.5789	5.5677	4.0632	4.2639	5.1019	3.7426	1.0981	1.7736		1.7689	2.1586	2.5246	2.4710	3.4752	3.7205
H10	4.1712	5.2785	2.7696	3.0192	3.7786	2.1629	1.0994	1.7757	1.7689		2.1710	2.5091	3.0798	2.8289	3.1535
C11	2.4296	3.4237	2.5311	2.7769	3.4887	2.7942	1.5044	2.1615	2.1586	2.1710		1.1028	1.1008	1.5236	2.1409
H12	2.6888	3.4995	2.7634	2.5531	3.7606	3.1466	2.1567	3.0802	2.5246	2.5091	1.1028		1.7620	2.1425	3.0485
H13	2.6035	3.3877	3.4654	3.7527	4.3000	3.8043	2.1504	2.5364	2.4710	3.0798	1.1008	1.7620		2.1462	2.4818
C14	1.4437	2.5992	1.5155	2.1590	2.1722	2.1569	2.5183	2.7620	3.4752	2.8289	1.5236	2.1425	2.1462		1.1068
H15	2.0575	3.1134	2.1458	3.0663	2.5092	2.4718	2.7288	2.5096	3.7205	3.1535	2.1409	3.0485	2.4818	1.1068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.389	C1	C14	C11	109.899
C1	C14	H15	106.810	N2	C1	C14	178.794
C3	C14	C11	112.787	C3	C14	H15	108.832
H4	C3	H5	108.099	H4	C3	H6	108.381
H4	C3	C14	110.276	H5	C3	H6	108.293
H5	C3	C14	111.479	H6	C3	C14	110.222
C7	C11	H12	110.682	C7	C11	H13	110.303
C7	C11	C14	112.536	H8	C7	H9	107.496
H8	C7	H10	107.591	H8	C7	C11	111.160
H9	C7	H10	107.215	H9	C7	C11	111.113
H10	C7	C11	112.043	C11	C14	H15	107.909
H12	C11	H13	106.180	H12	C11	C14	108.255
H13	C11	C14	108.653

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

using model chemistry: LSDA/cc-pVTZ

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	-0.093
2	N	-0.051
3	C	-0.333
4	H	0.127
5	H	0.135
6	H	0.120
7	C	-0.365
8	H	0.118
9	H	0.130
10	H	0.119
11	C	-0.202
12	H	0.129
13	H	0.134
14	C	-0.119
15	H	0.151

	x	y	z	Total
	3.970	1.246	0.523	4.193
CHELPG
AIM
ESP

	x	y	z
x	11.697	0.405	0.245
y	0.405	9.132	0.107
z	0.245	0.107	7.987

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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