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	hartrees
Energy at 0K	-43.482801
Energy at 298.15K	-43.492129
Nuclear repulsion energy	118.490549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3046	43.03
2	A	3140	3041	59.18
3	A	3128	3030	95.77
4	A	3118	3020	63.42
5	A	3095	2997	4.78
6	A	3052	2956	22.97
7	A	3050	2953	30.22
8	A	3045	2949	11.79
9	A	3034	2939	37.88
10	A	2242	2171	11.16
11	A	1523	1475	4.31
12	A	1517	1469	17.87
13	A	1513	1465	10.05
14	A	1507	1460	13.23
15	A	1501	1454	0.21
16	A	1431	1386	7.31
17	A	1425	1380	7.67
18	A	1381	1337	1.04
19	A	1339	1296	1.07
20	A	1320	1278	1.55
21	A	1283	1242	0.43
22	A	1187	1150	2.98
23	A	1144	1108	0.37
24	A	1120	1085	12.21
25	A	1048	1014	2.25
26	A	996	965	0.82
27	A	982	951	11.57
28	A	890	862	0.14
29	A	810	784	2.65
30	A	762	738	5.27
31	A	550	533	1.09
32	A	524	507	2.80
33	A	388	376	0.45
34	A	317	307	0.12
35	A	272	263	0.13
36	A	213	206	0.09
37	A	200	194	1.53
38	A	161	156	4.30
39	A	79	76	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.609	-0.352	0.127
N2	-2.704	-0.771	-0.082
C3	-0.136	1.650	-0.147
H4	-0.265	1.684	-1.242
H5	-0.915	2.280	0.313
H6	0.847	2.079	0.104
C7	2.293	-0.407	0.085
H8	2.433	-0.397	1.181
H9	2.994	-1.148	-0.337
H10	2.581	0.584	-0.307
C11	0.829	-0.777	-0.290
H12	0.698	-0.751	-1.386
H13	0.620	-1.812	0.033
C14	-0.228	0.178	0.371
H15	-0.070	0.172	1.465

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1910	2.5005	2.7979	2.7286	3.4557	3.9017	4.1764	4.6934	4.3150	2.5096	2.7873	2.6659	1.4984	2.1054
N2	1.1910		3.5296	3.6498	3.5589	4.5570	5.0123	5.3025	5.7154	5.4605	3.5392	3.6430	3.4850	2.6894	3.1970
C3	2.5005	3.5296		1.1031	1.1023	1.1018	3.1910	3.5428	4.2022	2.9235	2.6157	2.8273	3.5480	1.5635	2.1884
H4	2.7979	3.6498	1.1031		1.7874	1.7904	3.5603	4.1811	4.4114	3.1921	2.8569	2.6223	3.8253	2.2077	3.1075
H5	2.7286	3.5589	1.1023	1.7874		1.7858	4.1904	4.3732	5.2391	3.9350	3.5707	3.8304	4.3793	2.2124	2.5470
H6	3.4557	4.5570	1.1018	1.7904	1.7858		2.8754	3.1308	3.9003	2.3261	2.8827	3.2015	3.8979	2.2006	2.5161
C7	3.9017	5.0123	3.1910	3.5603	4.1904	2.8754		1.1056	1.1035	1.1035	1.5550	2.1968	2.1846	2.6036	2.7969
H8	4.1764	5.3025	3.5428	4.1811	4.3732	3.1308	1.1056		1.7840	1.7880	2.2088	3.1190	2.5699	2.8401	2.5818
H9	4.6934	5.7154	4.2022	4.4114	5.2391	3.9003	1.1035	1.7840		1.7802	2.1962	2.5556	2.4920	3.5551	3.7912
H10	4.3150	5.4605	2.9235	3.1921	3.9350	2.3261	1.1035	1.7880	1.7802		2.2182	2.5485	3.1144	2.9186	3.2153
C11	2.5096	3.5392	2.6157	2.8569	3.5707	2.8827	1.5550	2.2088	2.1962	2.2182		1.1047	1.1042	1.5707	2.1886
H12	2.7873	3.6430	2.8273	2.6223	3.8304	3.2015	2.1968	3.1190	2.5556	2.5485	1.1047		1.7741	2.1928	3.0940
H13	2.6659	3.4850	3.5480	3.8253	4.3793	3.8979	2.1846	2.5699	2.4920	3.1144	1.1042	1.7741		2.1892	2.5421
C14	1.4984	2.6894	1.5635	2.2077	2.2124	2.2006	2.6036	2.8401	3.5551	2.9186	1.5707	2.1928	2.1892		1.1057
H15	2.1054	3.1970	2.1884	3.1075	2.5470	2.5161	2.7969	2.5818	3.7912	3.2153	2.1886	3.0940	2.5421	1.1057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.479	C1	C14	C11	109.688
C1	C14	H15	106.929	N2	C1	C14	179.234
C3	C14	C11	113.139	C3	C14	H15	108.938
H4	C3	H5	108.280	H4	C3	H6	108.581
H4	C3	C14	110.577	H5	C3	H6	108.234
H5	C3	C14	110.996	H6	C3	C14	110.096
C7	C11	H12	110.222	C7	C11	H13	109.308
C7	C11	C14	112.812	H8	C7	H9	107.717
H8	C7	H10	108.074	H8	C7	C11	111.113
H9	C7	H10	107.529	H9	C7	C11	110.248
H10	C7	C11	111.989	C11	C14	H15	108.473
H12	C11	H13	106.868	H12	C11	C14	108.847
H13	C11	C14	108.595

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

using model chemistry: B3LYP/CEP-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	-0.640
2	N	0.393
3	C	-0.512
4	H	0.157
5	H	0.177
6	H	0.166
7	C	-0.417
8	H	0.131
9	H	0.178
10	H	0.135
11	C	-0.264
12	H	0.141
13	H	0.156
14	C	0.036
15	H	0.163

	x	y	z	Total
	4.130	1.463	0.536	4.414
CHELPG
AIM
ESP

	x	y	z
x	10.386	0.621	0.287
y	0.621	7.680	0.079
z	0.287	0.079	6.601

<r²>	164.898
(<r²>)^1/2	12.841

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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