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	hartrees
Energy at 0K	-249.301920
Energy at 298.15K	-249.311237
Nuclear repulsion energy	221.050654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3047	6.79
2	A	3082	3035	10.15
3	A	3077	3031	11.77
4	A	3063	3017	23.87
5	A	3031	2986	3.69
6	A	2993	2948	12.47
7	A	2985	2941	24.00
8	A	2979	2934	8.20
9	A	2951	2907	2.52
10	A	2309	2274	19.49
11	A	1445	1424	6.67
12	A	1436	1415	16.52
13	A	1434	1412	13.36
14	A	1425	1404	17.25
15	A	1417	1396	1.33
16	A	1353	1333	8.35
17	A	1348	1328	13.40
18	A	1320	1300	2.61
19	A	1286	1267	1.48
20	A	1257	1238	0.69
21	A	1223	1205	0.31
22	A	1143	1126	2.03
23	A	1128	1111	0.34
24	A	1080	1064	3.72
25	A	1052	1036	2.65
26	A	983	969	5.96
27	A	936	922	6.94
28	A	898	884	2.00
29	A	799	787	0.43
30	A	751	740	5.44
31	A	552	544	0.12
32	A	531	523	1.06
33	A	391	385	0.34
34	A	318	313	0.44
35	A	291	287	0.09
36	A	221	218	0.18
37	A	197	194	2.38
38	A	154	152	5.48
39	A	85	84	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.513	-0.273	0.117
N2	-2.596	-0.652	-0.096
C3	0.006	1.618	-0.149
H4	-0.096	1.650	-1.247
H5	-0.749	2.293	0.285
H6	1.004	2.003	0.117
C7	2.278	-0.420	0.067
H8	2.439	-0.355	1.159
H9	2.974	-1.179	-0.325
H10	2.570	0.548	-0.373
C11	0.846	-0.781	-0.255
H12	0.688	-0.802	-1.350
H13	0.619	-1.800	0.109
C14	-0.160	0.194	0.359
H15	-0.013	0.188	1.460

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1678	2.4405	2.7505	2.6824	3.3931	3.7934	4.0871	4.5982	4.1935	2.4413	2.6970	2.6214	1.4508	2.0649
N2	1.1678		3.4542	3.5881	3.4971	4.4784	4.8824	5.1977	5.5998	5.3116	3.4487	3.5188	3.4200	2.6186	3.1305
C3	2.4405	3.4542		1.1036	1.1012	1.1018	3.0600	3.3945	4.0824	2.7876	2.5447	2.7864	3.4819	1.5218	2.1527
H4	2.7505	3.5881	1.1036		1.7851	1.7880	3.4131	4.0292	4.2756	3.0150	2.7898	2.5758	3.7746	2.1691	3.0777
H5	2.6824	3.4971	1.1012	1.7851		1.7845	4.0704	4.2350	5.1269	3.8070	3.5049	3.7830	4.3182	2.1812	2.5200
H6	3.3931	4.4784	1.1018	1.7880	1.7845		2.7380	2.9502	3.7686	2.1931	2.8132	3.1807	3.8217	2.1650	2.4760
C7	3.7934	4.8824	3.0600	3.4131	4.0704	2.7380		1.1052	1.1020	1.1032	1.5110	2.1636	2.1577	2.5311	2.7495
H8	4.0871	5.1977	3.3945	4.0292	4.2350	2.9502	1.1052		1.7794	1.7827	2.1715	3.0915	2.5496	2.7742	2.5297
H9	4.5982	5.5998	4.0824	4.2756	5.1269	3.7686	1.1020	1.7794		1.7748	2.1656	2.5335	2.4735	3.4894	3.7389
H10	4.1935	5.3116	2.7876	3.0150	3.8070	2.1931	1.1032	1.7827	1.7748		2.1804	2.5141	3.0906	2.8493	3.1881
C11	2.4413	3.4487	2.5447	2.7898	3.5049	2.8132	1.5110	2.1715	2.1656	2.1804		1.1067	1.1048	1.5299	2.1494
H12	2.6970	3.5188	2.7864	2.5758	3.7830	3.1807	2.1636	3.0915	2.5335	2.5141	1.1067		1.7688	2.1520	3.0607
H13	2.6214	3.4200	3.4819	3.7746	4.3182	3.8217	2.1577	2.5496	2.4735	3.0906	1.1048	1.7688		2.1546	2.4853
C14	1.4508	2.6186	1.5218	2.1691	2.1812	2.1650	2.5311	2.7742	3.4894	2.8493	1.5299	2.1520	2.1546		1.1107
H15	2.0649	3.1305	2.1527	3.0777	2.5200	2.4760	2.7495	2.5297	3.7389	3.1881	2.1494	3.0607	2.4853	1.1107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.343	C1	C14	C11	109.949
C1	C14	H15	106.687	N2	C1	C14	179.055
C3	C14	C11	112.995	C3	C14	H15	108.714
H4	C3	H5	108.115	H4	C3	H6	108.331
H4	C3	C14	110.404	H5	C3	H6	108.194
H5	C3	C14	111.512	H6	C3	C14	110.186
C7	C11	H12	110.531	C7	C11	H13	110.183
C7	C11	C14	112.680	H8	C7	H9	107.451
H8	C7	H10	107.656	H8	C7	C11	111.259
H9	C7	H10	107.182	H9	C7	C11	110.975
H10	C7	C11	112.091	C11	C14	H15	107.918
H12	C11	H13	106.222	H12	C11	C14	108.343
H13	C11	C14	108.648

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

using model chemistry: LSDA/6-31+G**

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	0.087
2	N	-0.501
3	C	-0.580
4	H	0.208
5	H	0.206
6	H	0.190
7	C	-0.637
8	H	0.190
9	H	0.196
10	H	0.184
11	C	-0.274
12	H	0.203
13	H	0.200
14	C	0.113
15	H	0.216

	x	y	z	Total
	4.110	1.286	0.555	4.342
CHELPG
AIM
ESP

	x	y	z
x	11.919	0.556	0.316
y	0.556	9.074	0.133
z	0.316	0.133	7.979

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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