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	hartrees
Energy at 0K	-250.351059
Energy at 298.15K	-250.360331
Nuclear repulsion energy	218.507009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3036	15.00
2	A	3081	3030	16.45
3	A	3070	3019	28.65
4	A	3061	3011	33.04
5	A	3029	2979	5.94
6	A	3001	2952	13.59
7	A	2990	2941	29.36
8	A	2986	2937	8.79
9	A	2958	2909	4.96
10	A	2274	2236	9.08
11	A	1492	1468	3.24
12	A	1485	1461	9.92
13	A	1480	1456	6.40
14	A	1474	1450	9.38
15	A	1465	1440	0.21
16	A	1393	1370	2.41
17	A	1385	1362	5.72
18	A	1347	1324	0.44
19	A	1314	1292	1.34
20	A	1287	1265	2.67
21	A	1253	1233	1.54
22	A	1159	1140	2.49
23	A	1114	1095	0.17
24	A	1092	1074	5.96
25	A	1034	1017	1.12
26	A	977	961	2.02
27	A	955	939	6.24
28	A	885	870	0.89
29	A	796	783	0.70
30	A	753	740	3.93
31	A	551	542	0.14
32	A	525	517	1.05
33	A	387	381	0.26
34	A	318	312	0.49
35	A	272	268	0.12
36	A	214	210	0.12
37	A	199	196	2.00
38	A	157	155	4.84
39	A	87	85	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.526	-0.298	0.118
N2	-2.610	-0.700	-0.086
C3	-0.038	1.657	-0.150
H4	-0.163	1.700	-1.245
H5	-0.805	2.302	0.309
H6	0.952	2.067	0.106
C7	2.323	-0.427	0.082
H8	2.472	-0.414	1.177
H9	3.008	-1.182	-0.338
H10	2.633	0.555	-0.313
C11	0.872	-0.765	-0.278
H12	0.737	-0.755	-1.375
H13	0.637	-1.792	0.055
C14	-0.163	0.203	0.356
H15	-0.009	0.199	1.454

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1741	2.4711	2.7756	2.7048	3.4250	3.8509	4.1371	4.6419	4.2667	2.4750	2.7494	2.6297	1.4712	2.0815
N2	1.1741		3.4893	3.6182	3.5253	4.5144	4.9430	5.2438	5.6444	5.3954	3.4880	3.5873	3.4286	2.6453	3.1533
C3	2.4711	3.4893		1.1030	1.1016	1.1017	3.1582	3.5146	4.1688	2.8942	2.5914	2.8149	3.5207	1.5443	2.1679
H4	2.7756	3.6182	1.1030		1.7855	1.7891	3.5303	4.1563	4.3797	3.1614	2.8429	2.6178	3.8107	2.1909	3.0918
H5	2.7048	3.5253	1.1016	1.7855		1.7844	4.1574	4.3441	5.2056	3.9060	3.5450	3.8159	4.3481	2.1952	2.5240
H6	3.4250	4.5144	1.1017	1.7891	1.7844		2.8459	3.1005	3.8701	2.2989	2.8590	3.1940	3.8716	2.1859	2.4962
C7	3.8509	4.9430	3.1582	3.5303	4.1574	2.8459		1.1048	1.1028	1.1030	1.5324	2.1787	2.1687	2.5792	2.7765
H8	4.1371	5.2438	3.5146	4.1563	4.3441	3.1005	1.1048		1.7810	1.7845	2.1905	3.1047	2.5535	2.8282	2.5701
H9	4.6419	5.6444	4.1688	4.3797	5.2056	3.8701	1.1028	1.7810		1.7770	2.1771	2.5331	2.4795	3.5297	3.7709
H10	4.2667	5.3954	2.8942	3.1614	3.9060	2.2989	1.1030	1.7845	1.7770		2.2007	2.5374	3.1021	2.8960	3.1977
C11	2.4750	3.4880	2.5914	2.8429	3.5450	2.8590	1.5324	2.1905	2.1771	2.2007		1.1057	1.1045	1.5531	2.1691
H12	2.7494	3.5873	2.8149	2.6178	3.8159	3.1940	2.1787	3.1047	2.5331	2.5374	1.1057		1.7696	2.1739	3.0775
H13	2.6297	3.4286	3.5207	3.8107	4.3481	3.8716	2.1687	2.5535	2.4795	3.1021	1.1045	1.7696		2.1708	2.5171
C14	1.4712	2.6453	1.5443	2.1909	2.1952	2.1859	2.5792	2.8282	3.5297	2.8960	1.5531	2.1739	2.1708		1.1090
H15	2.0815	3.1533	2.1679	3.0918	2.5240	2.4962	2.7765	2.5701	3.7709	3.1977	2.1691	3.0775	2.5171	1.1090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.041	C1	C14	C11	109.813
C1	C14	H15	106.714	N2	C1	C14	179.314
C3	C14	C11	113.569	C3	C14	H15	108.470
H4	C3	H5	108.178	H4	C3	H6	108.490
H4	C3	C14	110.604	H5	C3	H6	108.170
H5	C3	C14	111.026	H6	C3	C14	110.285
C7	C11	H12	110.308	C7	C11	H13	109.592
C7	C11	C14	113.420	H8	C7	H9	107.567
H8	C7	H10	107.855	H8	C7	C11	111.297
H9	C7	H10	107.342	H9	C7	C11	110.354
H10	C7	C11	112.222	C11	C14	H15	107.974
H12	C11	H13	106.387	H12	C11	C14	108.524
H13	C11	C14	108.349

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

using model chemistry: PBEPBEultrafine/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	0.359
2	N	-0.474
3	C	-0.487
4	H	0.179
5	H	0.183
6	H	0.174
7	C	-0.494
8	H	0.163
9	H	0.172
10	H	0.167
11	C	-0.283
12	H	0.169
13	H	0.174
14	C	-0.195
15	H	0.192

	x	y	z	Total
	3.777	1.273	0.470	4.013
CHELPG
AIM
ESP

	x	y	z
x	10.522	0.524	0.261
y	0.524	7.873	0.117
z	0.261	0.117	6.836

<r²>	200.853
(<r²>)^1/2	14.172

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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