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	hartrees
Energy at 0K	-250.660765
Energy at 298.15K	-250.670049
Nuclear repulsion energy	218.425964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3035	19.27
2	A	3036	3027	20.53
3	A	3025	3016	39.15
4	A	3017	3008	35.22
5	A	2990	2981	4.66
6	A	2976	2967	14.11
7	A	2965	2956	31.52
8	A	2960	2951	9.02
9	A	2935	2926	3.59
10	A	2248	2241	9.52
11	A	1477	1473	2.77
12	A	1473	1469	9.08
13	A	1467	1463	5.32
14	A	1462	1458	7.01
15	A	1455	1450	0.14
16	A	1385	1381	1.63
17	A	1376	1372	3.93
18	A	1341	1337	1.04
19	A	1306	1303	0.94
20	A	1286	1283	2.92
21	A	1253	1250	0.95
22	A	1152	1149	1.98
23	A	1091	1087	0.22
24	A	1087	1084	4.67
25	A	996	993	1.15
26	A	962	959	0.76
27	A	946	943	5.15
28	A	860	857	0.43
29	A	790	788	0.98
30	A	742	740	2.25
31	A	551	549	0.07
32	A	519	518	0.94
33	A	385	384	0.13
34	A	317	316	0.51
35	A	260	260	0.17
36	A	217	216	0.21
37	A	200	200	1.85
38	A	160	159	5.04
39	A	81	80	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	-1.527	-0.312	0.118
N2	-2.597	-0.721	-0.079
C3	-0.063	1.671	-0.148
H4	-0.200	1.721	-1.235
H5	-0.827	2.298	0.322
H6	0.920	2.086	0.099
C7	2.336	-0.426	0.092
H8	2.474	-0.442	1.181
H9	3.017	-1.169	-0.339
H10	2.651	0.558	-0.274
C11	0.882	-0.754	-0.291
H12	0.761	-0.726	-1.382
H13	0.646	-1.779	0.022
C14	-0.169	0.205	0.350
H15	-0.014	0.197	1.440

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1626	2.4791	2.7793	2.7104	3.4258	3.8647	4.1423	4.6471	4.2858	2.4832	2.7676	2.6237	1.4720	2.0730
N2	1.1626		3.4856	3.6121	3.5235	4.5034	4.9448	5.2332	5.6384	5.4055	3.4858	3.6025	3.4128	2.6346	3.1347
C3	2.4791	3.4856		1.0963	1.0950	1.0947	3.1947	3.5588	4.1936	2.9356	2.6057	2.8187	3.5254	1.5511	2.1667
H4	2.7793	3.6121	1.0963		1.7748	1.7788	3.5775	4.2029	4.4163	3.2253	2.8608	2.6328	3.8133	2.1927	3.0838
H5	2.7104	3.5235	1.0950	1.7748		1.7733	4.1806	4.3754	5.2189	3.9344	3.5512	3.8175	4.3454	2.1944	2.5151
H6	3.4258	4.5034	1.0947	1.7788	1.7733		2.8836	3.1587	3.8969	2.3390	2.8664	3.1819	3.8749	2.1871	2.4973
C7	3.8647	4.9448	3.1947	3.5775	4.1806	2.8836		1.0982	1.0964	1.0962	1.5386	2.1777	2.1654	2.5955	2.7796
H8	4.1423	5.2332	3.5588	4.2029	4.3754	3.1587	1.0982		1.7706	1.7744	2.1909	3.0964	2.5444	2.8452	2.5818
H9	4.6471	5.6384	4.1936	4.4163	5.2189	3.8969	1.0964	1.7706		1.7666	2.1759	2.5249	2.4748	3.5374	3.7709
H10	4.2858	5.4055	2.9356	3.2253	3.9344	2.3390	1.0962	1.7744	1.7666		2.2023	2.5393	3.0931	2.9092	3.1889
C11	2.4832	3.4858	2.6057	2.8608	3.5512	2.8664	1.5386	2.1909	2.1759	2.2023		1.0985	1.0973	1.5601	2.1687
H12	2.7676	3.6025	2.8187	2.6328	3.8175	3.1819	2.1777	3.0964	2.5249	2.5393	1.0985		1.7588	2.1752	3.0691
H13	2.6237	3.4128	3.5254	3.8133	4.3454	3.8749	2.1654	2.5444	2.4748	3.0931	1.0973	1.7588		2.1697	2.5203
C14	1.4720	2.6346	1.5511	2.1927	2.1944	2.1871	2.5955	2.8452	3.5374	2.9092	1.5601	2.1752	2.1697		1.1014
H15	2.0730	3.1347	2.1667	3.0838	2.5151	2.4973	2.7796	2.5818	3.7709	3.1889	2.1687	3.0691	2.5203	1.1014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.150	C1	C14	C11	109.933
C1	C14	H15	106.436	N2	C1	C14	179.274
C3	C14	C11	113.763	C3	C14	H15	108.357
H4	C3	H5	108.175	H4	C3	H6	108.557
H4	C3	C14	110.666	H5	C3	H6	108.162
H5	C3	C14	110.873	H6	C3	C14	110.321
C7	C11	H12	110.226	C7	C11	H13	109.335
C7	C11	C14	113.781	H8	C7	H9	107.565
H8	C7	H10	107.914	H8	C7	C11	111.282
H9	C7	H10	107.353	H9	C7	C11	110.201
H10	C7	C11	112.323	C11	C14	H15	107.902
H12	C11	H13	106.448	H12	C11	C14	108.565
H13	C11	C14	108.209

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

using model chemistry: BLYP/cc-pVTZ

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	-0.120
2	N	-0.058
3	C	-0.263
4	H	0.095
5	H	0.104
6	H	0.092
7	C	-0.293
8	H	0.087
9	H	0.100
10	H	0.092
11	C	-0.115
12	H	0.088
13	H	0.097
14	C	-0.008
15	H	0.104

	x	y	z	Total
	3.859	1.332	0.474	4.110
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>	202.342
(<r²>)^1/2	14.225

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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