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	hartrees
Energy at 0K	-250.406385
Energy at 298.15K	-250.415853
Nuclear repulsion energy	220.191268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3022	15.26
2	A	3170	3015	16.01
3	A	3159	3004	30.06
4	A	3151	2997	32.40
5	A	3121	2968	5.18
6	A	3087	2936	12.42
7	A	3080	2929	23.97
8	A	3073	2922	14.83
9	A	3059	2910	3.28
10	A	2390	2273	11.60
11	A	1538	1463	3.80
12	A	1531	1456	9.95
13	A	1527	1452	7.39
14	A	1521	1446	10.41
15	A	1511	1437	0.25
16	A	1441	1370	3.40
17	A	1435	1365	6.28
18	A	1400	1331	0.39
19	A	1364	1297	1.39
20	A	1334	1269	2.20
21	A	1298	1234	1.09
22	A	1201	1142	2.41
23	A	1160	1103	0.19
24	A	1131	1075	6.62
25	A	1071	1019	1.30
26	A	1013	964	1.65
27	A	985	937	5.77
28	A	917	872	0.41
29	A	823	783	0.54
30	A	776	738	3.94
31	A	574	546	0.11
32	A	546	519	1.18
33	A	400	381	0.32
34	A	329	313	0.71
35	A	286	272	0.10
36	A	226	215	0.13
37	A	208	198	2.39
38	A	164	156	5.59
39	A	86	82	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.492	-0.324	0.121
N2	-2.552	-0.731	-0.114
C3	-0.114	1.652	-0.150
H4	-0.268	1.663	-1.232
H5	-0.891	2.263	0.315
H6	0.851	2.108	0.074
C7	2.344	-0.382	0.047
H8	2.528	-0.344	1.125
H9	3.014	-1.127	-0.389
H10	2.606	0.586	-0.382
C11	0.881	-0.759	-0.236
H12	0.716	-0.812	-1.315
H13	0.708	-1.757	0.179
C14	-0.181	0.199	0.377
H15	-0.028	0.220	1.464

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1589	2.4246	2.6978	2.6634	3.3770	3.8380	4.1444	4.6058	4.2279	2.4389	2.6788	2.6263	1.4349	2.0598
N2	1.1589		3.4096	3.4928	3.4510	4.4350	4.9112	5.2433	5.5866	5.3297	3.4347	3.4822	3.4295	2.5935	3.1243
C3	2.4246	3.4096		1.0931	1.0929	1.0896	3.1964	3.5484	4.1908	2.9302	2.6094	2.8491	3.5219	1.5474	2.1587
H4	2.6978	3.4928	1.0931		1.7727	1.7756	3.5552	4.1717	4.3892	3.1842	2.8596	2.6643	3.8261	2.1774	3.0667
H5	2.6634	3.4510	1.0929	1.7727		1.7653	4.1877	4.3759	5.2193	3.9407	3.5464	3.8337	4.3287	2.1843	2.4974
H6	3.3770	4.4350	1.0896	1.7756	1.7653		2.9032	3.1515	3.9188	2.3673	2.8833	3.2359	3.8686	2.1909	2.5032
C7	3.8380	4.9112	3.1964	3.5552	4.1877	2.9032		1.0944	1.0927	1.0902	1.5377	2.1667	2.1419	2.6121	2.8282
H8	4.1444	5.2433	3.5484	4.1717	4.3759	3.1515	1.0944		1.7723	1.7730	2.1769	3.0761	2.4911	2.8626	2.6401
H9	4.6058	5.5866	4.1908	4.3892	5.2193	3.9188	1.0927	1.7723		1.7608	2.1703	2.4983	2.4575	3.5429	3.8083
H10	4.2279	5.3297	2.9302	3.1842	3.9407	2.3673	1.0902	1.7730	1.7608		2.1921	2.5292	3.0669	2.9141	3.2371
C11	2.4389	3.4347	2.6094	2.8596	3.5464	2.8833	1.5377	2.1769	2.1703	2.1921		1.0937	1.0946	1.5555	2.1617
H12	2.6788	3.4822	2.8491	2.6643	3.8337	3.2359	2.1667	3.0761	2.4983	2.5292	1.0937		1.7685	2.1656	3.0565
H13	2.6263	3.4295	3.5219	3.8261	4.3287	3.8686	2.1419	2.4911	2.4575	3.0669	1.0946	1.7685		2.1571	2.4701
C14	1.4349	2.5935	1.5474	2.1774	2.1843	2.1909	2.6121	2.8626	3.5429	2.9141	1.5555	2.1656	2.1571		1.0973
H15	2.0598	3.1243	2.1587	3.0667	2.4974	2.5032	2.8282	2.6401	3.8083	3.2371	2.1617	3.0565	2.4701	1.0973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	108.721	C1	C14	C11	109.219
C1	C14	H15	108.133	N2	C1	C14	178.457
C3	C14	C11	114.479	C3	C14	H15	108.212
H4	C3	H5	108.375	H4	C3	H6	108.874
H4	C3	C14	109.905	H5	C3	H6	107.966
H5	C3	C14	110.464	H6	C3	C14	111.180
C7	C11	H12	109.704	C7	C11	H13	107.727
C7	C11	C14	115.224	H8	C7	H9	108.256
H8	C7	H10	108.504	H8	C7	C11	110.456
H9	C7	H10	107.536	H9	C7	C11	110.041
H10	C7	C11	111.929	C11	C14	H15	107.901
H12	C11	H13	107.832	H12	C11	C14	108.404
H13	C11	C14	107.703

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

using model chemistry: HSEh1PBE/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	0.358
2	N	-0.482
3	C	-0.516
4	H	0.191
5	H	0.197
6	H	0.186
7	C	-0.526
8	H	0.174
9	H	0.186
10	H	0.178
11	C	-0.314
12	H	0.184
13	H	0.189
14	C	-0.215
15	H	0.211

	x	y	z	Total
	3.847	1.288	0.503	4.088
CHELPG
AIM
ESP

	x	y	z
x	10.058	0.497	0.263
y	0.497	7.612	0.112
z	0.263	0.112	6.687

<r²>	198.196
(<r²>)^1/2	14.078

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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