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	hartrees
Energy at 0K	-250.492669
Energy at 298.15K	-250.502137
Nuclear repulsion energy	219.727612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3031	17.69
2	A	3169	3022	19.21
3	A	3158	3012	36.56
4	A	3150	3004	36.22
5	A	3117	2972	5.67
6	A	3079	2936	15.50
7	A	3072	2929	22.86
8	A	3065	2923	19.82
9	A	3048	2907	4.07
10	A	2328	2221	11.49
11	A	1554	1482	4.64
12	A	1544	1472	14.62
13	A	1541	1470	9.91
14	A	1535	1464	12.29
15	A	1529	1458	0.89
16	A	1460	1392	7.15
17	A	1449	1382	8.93
18	A	1407	1342	0.44
19	A	1363	1300	0.98
20	A	1348	1285	1.10
21	A	1311	1250	0.27
22	A	1212	1156	2.51
23	A	1165	1111	0.25
24	A	1145	1092	9.91
25	A	1076	1026	1.56
26	A	1020	973	1.51
27	A	1004	957	9.50
28	A	919	877	0.38
29	A	832	794	1.72
30	A	783	747	4.18
31	A	567	541	0.48
32	A	542	517	1.42
33	A	402	383	0.47
34	A	320	305	0.30
35	A	291	277	0.19
36	A	214	204	0.22
37	A	203	194	1.77
38	A	162	155	4.55
39	A	81	78	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.527	-0.285	0.117
N2	-2.612	-0.672	-0.090
C3	-0.010	1.640	-0.150
H4	-0.116	1.677	-1.238
H5	-0.764	2.295	0.291
H6	0.976	2.028	0.116
C7	2.306	-0.424	0.077
H8	2.453	-0.380	1.161
H9	2.989	-1.180	-0.320
H10	2.603	0.540	-0.344
C11	0.861	-0.777	-0.269
H12	0.721	-0.779	-1.356
H13	0.635	-1.790	0.078
C14	-0.165	0.197	0.358
H15	-0.010	0.193	1.447

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1704	2.4653	2.7701	2.6958	3.4074	3.8352	4.1156	4.6241	4.2362	2.4680	2.7325	2.6349	1.4646	2.0734
N2	1.1704		3.4813	3.6143	3.5159	4.4945	4.9265	5.2251	5.6281	5.3595	3.4787	3.5668	3.4383	2.6350	3.1435
C3	2.4653	3.4813		1.0934	1.0921	1.0918	3.1104	3.4447	4.1197	2.8413	2.5713	2.7999	3.4979	1.5382	2.1548
H4	2.7701	3.6143	1.0934		1.7714	1.7738	3.4656	4.0728	4.3180	3.0797	2.8129	2.5973	3.7840	2.1776	3.0691
H5	2.6958	3.5159	1.0921	1.7714		1.7689	4.1067	4.2736	5.1510	3.8496	3.5197	3.7903	4.3236	2.1833	2.5145
H6	3.4074	4.4945	1.0918	1.7738	1.7689		2.7900	3.0123	3.8121	2.2522	2.8329	3.1793	3.8334	2.1709	2.4714
C7	3.8352	4.9265	3.1104	3.4656	4.1067	2.7900		1.0952	1.0931	1.0933	1.5270	2.1660	2.1577	2.5629	2.7601
H8	4.1156	5.2251	3.4447	4.0728	4.2736	3.0123	1.0952		1.7667	1.7705	2.1769	3.0819	2.5428	2.7982	2.5444
H9	4.6241	5.6281	4.1197	4.3180	5.1510	3.8121	1.0931	1.7667		1.7628	2.1665	2.5255	2.4637	3.5072	3.7412
H10	4.2362	5.3595	2.8413	3.0797	3.8496	2.2522	1.0933	1.7705	1.7628		2.1847	2.5110	3.0787	2.8759	3.1860
C11	2.4680	3.4787	2.5713	2.8129	3.5197	2.8329	1.5270	2.1769	2.1665	2.1847		1.0961	1.0951	1.5469	2.1547
H12	2.7325	3.5668	2.7999	2.5973	3.7903	3.1793	2.1660	3.0819	2.5255	2.5110	1.0961		1.7574	2.1626	3.0555
H13	2.6349	3.4383	3.4979	3.7840	4.3236	3.8334	2.1577	2.5428	2.4637	3.0787	1.0951	1.7574		2.1603	2.4947
C14	1.4646	2.6350	1.5382	2.1776	2.1833	2.1709	2.5629	2.7982	3.5072	2.8759	1.5469	2.1626	2.1603		1.0992
H15	2.0734	3.1435	2.1548	3.0691	2.5145	2.4714	2.7601	2.5444	3.7412	3.1860	2.1547	3.0555	2.4947	1.0992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.343	C1	C14	C11	110.044
C1	C14	H15	107.079	N2	C1	C14	179.297
C3	C14	C11	112.909	C3	C14	H15	108.420
H4	C3	H5	108.302	H4	C3	H6	108.536
H4	C3	C14	110.542	H5	C3	H6	108.196
H5	C3	C14	111.076	H6	C3	C14	110.108
C7	C11	H12	110.248	C7	C11	H13	109.652
C7	C11	C14	112.971	H8	C7	H9	107.670
H8	C7	H10	107.996	H8	C7	C11	111.165
H9	C7	H10	107.460	H9	C7	C11	110.459
H10	C7	C11	111.912	C11	C14	H15	107.831
H12	C11	H13	106.651	H12	C11	C14	108.617
H13	C11	C14	108.489

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

using model chemistry: B1B95/6-31G

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	0.140
2	N	-0.292
3	C	-0.446
4	H	0.174
5	H	0.178
6	H	0.170
7	C	-0.465
8	H	0.157
9	H	0.167
10	H	0.161
11	C	-0.280
12	H	0.170
13	H	0.176
14	C	-0.215
15	H	0.205

	x	y	z	Total
	3.901	1.276	0.508	4.136
CHELPG
AIM
ESP

	x	y	z
x	9.972	0.516	0.282
y	0.516	7.451	0.114
z	0.282	0.114	6.586

<r²>	199.100
(<r²>)^1/2	14.110

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

using model chemistry: B1B95/6-31G

States and conformations

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