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	hartrees
Energy at 0K	-250.585893
Energy at 298.15K	-250.595135
Nuclear repulsion energy	217.339678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3042	21.25
2	A	3050	3034	21.88
3	A	3038	3021	42.01
4	A	3029	3013	38.64
5	A	3002	2987	5.25
6	A	2980	2964	17.85
7	A	2968	2953	31.64
8	A	2964	2948	18.83
9	A	2942	2926	4.50
10	A	2239	2227	13.09
11	A	1479	1471	3.79
12	A	1473	1465	11.17
13	A	1469	1461	6.92
14	A	1463	1456	8.61
15	A	1455	1447	0.17
16	A	1383	1376	1.80
17	A	1376	1369	4.55
18	A	1338	1330	1.18
19	A	1303	1296	1.07
20	A	1279	1273	4.13
21	A	1248	1241	1.58
22	A	1148	1142	2.17
23	A	1090	1084	0.24
24	A	1082	1076	5.27
25	A	998	993	1.33
26	A	961	956	0.57
27	A	945	940	5.71
28	A	861	856	0.37
29	A	788	784	1.02
30	A	740	736	2.31
31	A	542	539	0.22
32	A	514	512	1.20
33	A	385	383	0.15
34	A	315	314	0.51
35	A	265	264	0.12
36	A	219	218	0.17
37	A	200	199	2.08
38	A	158	157	5.37
39	A	82	82	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.534	-0.309	0.117
N2	-2.618	-0.719	-0.080
C3	-0.056	1.676	-0.149
H4	-0.186	1.726	-1.242
H5	-0.825	2.309	0.318
H6	0.931	2.090	0.106
C7	2.345	-0.429	0.090
H8	2.486	-0.435	1.185
H9	3.028	-1.180	-0.337
H10	2.661	0.556	-0.288
C11	0.885	-0.761	-0.289
H12	0.761	-0.738	-1.386
H13	0.649	-1.789	0.032
C14	-0.167	0.206	0.351
H15	-0.016	0.198	1.448

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1748	2.4894	2.7940	2.7206	3.4399	3.8809	4.1620	4.6665	4.3031	2.4940	2.7765	2.6388	1.4796	2.0824
N2	1.1748		3.5074	3.6389	3.5416	4.5294	4.9736	5.2660	5.6699	5.4348	3.5089	3.6222	3.4393	2.6544	3.1538
C3	2.4894	3.5074		1.1016	1.1003	1.1000	3.2016	3.5632	4.2074	2.9424	2.6155	2.8326	3.5406	1.5566	2.1759
H4	2.7940	3.6389	1.1016		1.7839	1.7873	3.5804	4.2065	4.4260	3.2224	2.8701	2.6434	3.8308	2.2019	3.0978
H5	2.7206	3.5416	1.1003	1.7839		1.7819	4.1947	4.3868	5.2392	3.9491	3.5659	3.8346	4.3647	2.2039	2.5274
H6	3.4399	4.5294	1.1000	1.7873	1.7819		2.8886	3.1556	3.9101	2.3459	2.8781	3.2015	3.8899	2.1944	2.5050
C7	3.8809	4.9736	3.2016	3.5804	4.1947	2.8886		1.1036	1.1018	1.1016	1.5442	2.1864	2.1745	2.6041	2.7941
H8	4.1620	5.2660	3.5632	4.2065	4.3868	3.1556	1.1036		1.7792	1.7834	2.2004	3.1103	2.5570	2.8543	2.5941
H9	4.6665	5.6699	4.2074	4.4260	5.2392	3.9101	1.1018	1.7792		1.7753	2.1841	2.5360	2.4829	3.5503	3.7879
H10	4.3031	5.4348	2.9424	3.2224	3.9491	2.3459	1.1016	1.7834	1.7753		2.2113	2.5475	3.1067	2.9212	3.2104
C11	2.4940	3.5089	2.6155	2.8701	3.5659	2.8781	1.5442	2.2004	2.1841	2.2113		1.1041	1.1028	1.5656	2.1783
H12	2.7765	3.6222	2.8326	2.6434	3.8346	3.2015	2.1864	3.1103	2.5360	2.5475	1.1041		1.7684	2.1840	3.0834
H13	2.6388	3.4393	3.5406	3.8308	4.3647	3.8899	2.1745	2.5570	2.4829	3.1067	1.1028	1.7684		2.1792	2.5288
C14	1.4796	2.6544	1.5566	2.2019	2.2039	2.1944	2.6041	2.8543	3.5503	2.9212	1.5656	2.1840	2.1792		1.1069
H15	2.0824	3.1538	2.1759	3.0978	2.5274	2.5050	2.7941	2.5941	3.7879	3.2104	2.1783	3.0834	2.5288	1.1069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.123	C1	C14	C11	109.933
C1	C14	H15	106.347	N2	C1	C14	179.490
C3	C14	C11	113.799	C3	C14	H15	108.374
H4	C3	H5	108.226	H4	C3	H6	108.553
H4	C3	C14	110.690	H5	C3	H6	108.168
H5	C3	C14	110.924	H6	C3	C14	110.196
C7	C11	H12	110.194	C7	C11	H13	109.333
C7	C11	C14	113.731	H8	C7	H9	107.556
H8	C7	H10	107.946	H8	C7	C11	111.319
H9	C7	H10	107.360	H9	C7	C11	110.142
H10	C7	C11	112.316	C11	C14	H15	107.959
H12	C11	H13	106.513	H12	C11	C14	108.552
H13	C11	C14	108.249

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

using model chemistry: BLYP/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	0.052
2	N	-0.516
3	C	-0.529
4	H	0.162
5	H	0.162
6	H	0.152
7	C	-0.578
8	H	0.148
9	H	0.152
10	H	0.147
11	C	-0.147
12	H	0.152
13	H	0.152
14	C	0.329
15	H	0.163

	x	y	z	Total
	4.038	1.387	0.502	4.299
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	204.388
(<r²>)^1/2	14.296

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

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

States and conformations

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