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	hartrees
Energy at 0K	-249.296301
Energy at 298.15K	-249.305614
Nuclear repulsion energy	221.610779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3042	5.58
2	A	3080	3031	8.61
3	A	3077	3028	8.65
4	A	3063	3014	18.84
5	A	3028	2979	3.23
6	A	2992	2944	8.88
7	A	2985	2937	20.75
8	A	2979	2931	3.47
9	A	2947	2899	2.55
10	A	2318	2281	13.34
11	A	1436	1414	4.53
12	A	1428	1406	10.64
13	A	1423	1400	8.70
14	A	1414	1391	13.98
15	A	1405	1382	0.93
16	A	1340	1319	5.99
17	A	1336	1314	9.05
18	A	1313	1292	2.07
19	A	1284	1263	1.52
20	A	1252	1232	1.27
21	A	1220	1201	0.67
22	A	1144	1125	1.98
23	A	1129	1111	0.25
24	A	1080	1062	2.79
25	A	1052	1036	2.31
26	A	981	965	5.48
27	A	929	915	5.68
28	A	897	883	1.77
29	A	798	785	0.27
30	A	747	735	5.25
31	A	557	548	0.16
32	A	534	525	1.04
33	A	387	381	0.43
34	A	320	315	0.55
35	A	292	287	0.08
36	A	217	214	0.21
37	A	197	194	2.34
38	A	155	153	5.11
39	A	82	81	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.508	-0.272	0.117
N2	-2.586	-0.652	-0.095
C3	0.006	1.615	-0.149
H4	-0.105	1.645	-1.246
H5	-0.745	2.290	0.288
H6	1.006	1.997	0.108
C7	2.271	-0.421	0.069
H8	2.430	-0.366	1.160
H9	2.969	-1.173	-0.330
H10	2.562	0.553	-0.358
C11	0.842	-0.778	-0.258
H12	0.683	-0.792	-1.352
H13	0.610	-1.797	0.098
C14	-0.161	0.193	0.360
H15	-0.008	0.188	1.459

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1620	2.4342	2.7394	2.6789	3.3868	3.7824	4.0747	4.5888	4.1798	2.4333	2.6893	2.6106	1.4459	2.0653
N2	1.1620		3.4436	3.5717	3.4914	4.4675	4.8651	5.1780	5.5842	5.2932	3.4342	3.5055	3.4008	2.6079	3.1255
C3	2.4342	3.4436		1.1027	1.1003	1.1011	3.0531	3.3929	4.0724	2.7752	2.5373	2.7748	3.4741	1.5196	2.1502
H4	2.7394	3.5717	1.1027		1.7830	1.7867	3.4116	4.0318	4.2693	3.0147	2.7829	2.5636	3.7638	2.1660	3.0742
H5	2.6789	3.4914	1.1003	1.7830		1.7843	4.0610	4.2299	5.1154	3.7903	3.4972	3.7721	4.3104	2.1779	2.5166
H6	3.3868	4.4675	1.1011	1.7867	1.7843		2.7289	2.9522	3.7542	2.1730	2.8040	3.1649	3.8148	2.1631	2.4745
C7	3.7824	4.8651	3.0531	3.4116	4.0610	2.7289		1.1042	1.1010	1.1025	1.5086	2.1627	2.1571	2.5251	2.7379
H8	4.0747	5.1780	3.3929	4.0318	4.2299	2.9522	1.1042		1.7786	1.7799	2.1681	3.0891	2.5470	2.7682	2.5172
H9	4.5888	5.5842	4.0724	4.2693	5.1154	3.7542	1.1010	1.7786		1.7739	2.1644	2.5325	2.4770	3.4842	3.7303
H10	4.1798	5.2932	2.7752	3.0147	3.7903	2.1730	1.1025	1.7799	1.7739		2.1770	2.5150	3.0887	2.8387	3.1682
C11	2.4333	3.4342	2.5373	2.7829	3.4972	2.8040	1.5086	2.1681	2.1644	2.1770		1.1058	1.1039	1.5270	2.1459
H12	2.6893	3.5055	2.7748	2.5636	3.7721	3.1649	2.1627	3.0891	2.5325	2.5150	1.1058		1.7655	2.1485	3.0566
H13	2.6106	3.4008	3.4741	3.7638	4.3104	3.8148	2.1571	2.5470	2.4770	3.0887	1.1039	1.7655		2.1508	2.4857
C14	1.4459	2.6079	1.5196	2.1660	2.1779	2.1631	2.5251	2.7682	3.4842	2.8387	1.5270	2.1485	2.1508		1.1097
H15	2.0653	3.1255	2.1502	3.0742	2.5166	2.4745	2.7379	2.5172	3.7303	3.1682	2.1459	3.0566	2.4857	1.1097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.309	C1	C14	C11	109.837
C1	C14	H15	107.094	N2	C1	C14	179.098
C3	C14	C11	112.778	C3	C14	H15	108.727
H4	C3	H5	108.058	H4	C3	H6	108.336
H4	C3	C14	110.367	H5	C3	H6	108.293
H5	C3	C14	111.457	H6	C3	C14	110.233
C7	C11	H12	110.684	C7	C11	H13	110.353
C7	C11	C14	112.571	H8	C7	H9	107.516
H8	C7	H10	107.526	H8	C7	C11	111.210
H9	C7	H10	107.224	H9	C7	C11	111.108
H10	C7	C11	112.031	C11	C14	H15	107.899
H12	C11	H13	106.067	H12	C11	C14	108.320
H13	C11	C14	108.603

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

using model chemistry: LSDA/6-31G(2df,p)

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	0.247
2	N	-0.300
3	C	-0.492
4	H	0.169
5	H	0.173
6	H	0.157
7	C	-0.499
8	H	0.153
9	H	0.161
10	H	0.156
11	C	-0.233
12	H	0.150
13	H	0.155
14	C	-0.156
15	H	0.158

	x	y	z	Total
	3.850	1.208	0.505	4.067
CHELPG
AIM
ESP

	x	y	z
x	10.777	0.407	0.247
y	0.407	8.219	0.104
z	0.247	0.104	7.178

<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(2df,p)

States and conformations

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