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	hartrees
Energy at 0K	-250.578447
Energy at 298.15K	-250.587719
Nuclear repulsion energy	217.924421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3039	18.46
2	A	3048	3032	19.39
3	A	3037	3020	36.42
4	A	3029	3012	34.00
5	A	2998	2981	6.17
6	A	2979	2962	13.56
7	A	2967	2951	32.59
8	A	2963	2947	6.93
9	A	2935	2919	5.35
10	A	2253	2241	7.83
11	A	1474	1466	1.98
12	A	1469	1461	5.19
13	A	1463	1455	3.98
14	A	1457	1449	6.00
15	A	1447	1439	0.14
16	A	1379	1372	0.55
17	A	1369	1362	2.28
18	A	1335	1328	1.80
19	A	1303	1296	1.28
20	A	1279	1272	4.99
21	A	1248	1241	1.90
22	A	1151	1144	2.15
23	A	1092	1086	0.18
24	A	1084	1078	4.36
25	A	1004	998	0.98
26	A	959	953	0.48
27	A	947	941	4.57
28	A	864	859	0.37
29	A	788	783	0.71
30	A	742	738	2.36
31	A	551	548	0.07
32	A	522	519	0.96
33	A	383	381	0.16
34	A	319	317	0.72
35	A	267	265	0.14
36	A	216	215	0.29
37	A	203	202	1.96
38	A	162	161	5.12
39	A	81	80	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	-0.307	0.118
N2	-2.606	-0.717	-0.082
C3	-0.055	1.671	-0.149
H4	-0.185	1.719	-1.241
H5	-0.823	2.305	0.315
H6	0.931	2.085	0.104
C7	2.338	-0.428	0.089
H8	2.480	-0.430	1.182
H9	3.021	-1.177	-0.338
H10	2.651	0.557	-0.291
C11	0.880	-0.760	-0.287
H12	0.753	-0.740	-1.382
H13	0.643	-1.788	0.034
C14	-0.169	0.205	0.354
H15	-0.012	0.200	1.448

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1686	2.4824	2.7860	2.7140	3.4326	3.8697	4.1510	4.6562	4.2891	2.4852	2.7661	2.6308	1.4736	2.0818
N2	1.1686		3.4953	3.6249	3.5314	4.5166	4.9554	5.2491	5.6524	5.4136	3.4925	3.6028	3.4235	2.6422	3.1486
C3	2.4824	3.4953		1.1006	1.0993	1.0990	3.1915	3.5517	4.1968	2.9298	2.6086	2.8263	3.5333	1.5543	2.1724
H4	2.7860	3.6249	1.1006		1.7816	1.7857	3.5693	4.1944	4.4141	3.2089	2.8621	2.6357	3.8220	2.1991	3.0938
H5	2.7140	3.5314	1.0993	1.7816		1.7810	4.1848	4.3757	5.2285	3.9363	3.5583	3.8266	4.3569	2.2004	2.5250
H6	3.4326	4.5166	1.0990	1.7857	1.7810		2.8794	3.1444	3.8994	2.3339	2.8725	3.1969	3.8839	2.1926	2.5003
C7	3.8697	4.9554	3.1915	3.5693	4.1848	2.8794		1.1025	1.1006	1.1007	1.5418	2.1843	2.1734	2.5986	2.7861
H8	4.1510	5.2491	3.5517	4.1944	4.3757	3.1444	1.1025		1.7779	1.7808	2.1972	3.1070	2.5564	2.8472	2.5842
H9	4.6562	5.6524	4.1968	4.4141	5.2285	3.8994	1.1006	1.7779		1.7740	2.1824	2.5350	2.4833	3.5449	3.7799
H10	4.2891	5.4136	2.9298	3.2089	3.9363	2.3339	1.1007	1.7808	1.7740		2.2075	2.5448	3.1039	2.9139	3.2003
C11	2.4852	3.4925	2.6086	2.8621	3.5583	2.8725	1.5418	2.1972	2.1824	2.2075		1.1031	1.1019	1.5625	2.1743
H12	2.7661	3.6028	2.8263	2.6357	3.8266	3.1969	2.1843	3.1070	2.5350	2.5448	1.1031		1.7652	2.1811	3.0793
H13	2.6308	3.4235	3.5333	3.8220	4.3569	3.8839	2.1734	2.5564	2.4833	3.1039	1.1019	1.7652		2.1752	2.5257
C14	1.4736	2.6422	1.5543	2.1991	2.2004	2.1926	2.5986	2.8472	3.5449	2.9139	1.5625	2.1811	2.1752		1.1059
H15	2.0818	3.1486	2.1724	3.0938	2.5250	2.5003	2.7861	2.5842	3.7799	3.2003	2.1743	3.0793	2.5257	1.1059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.111	C1	C14	C11	109.843
C1	C14	H15	106.752	N2	C1	C14	179.371
C3	C14	C11	113.637	C3	C14	H15	108.315
H4	C3	H5	108.162	H4	C3	H6	108.543
H4	C3	C14	110.688	H5	C3	H6	108.224
H5	C3	C14	110.870	H6	C3	C14	110.270
C7	C11	H12	110.253	C7	C11	H13	109.469
C7	C11	C14	113.668	H8	C7	H9	107.601
H8	C7	H10	107.856	H8	C7	C11	111.301
H9	C7	H10	107.395	H9	C7	C11	110.248
H10	C7	C11	112.241	C11	C14	H15	107.915
H12	C11	H13	106.371	H12	C11	C14	108.593
H13	C11	C14	108.211

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.285
2	N	-0.343
3	C	-0.354
4	H	0.121
5	H	0.122
6	H	0.113
7	C	-0.360
8	H	0.106
9	H	0.109
10	H	0.112
11	C	-0.129
12	H	0.100
13	H	0.103
14	C	-0.090
15	H	0.104

	x	y	z	Total
	3.755	1.293	0.460	3.998
CHELPG
AIM
ESP

	x	y	z
x	10.845	0.464	0.222
y	0.464	8.283	0.104
z	0.222	0.104	7.140

<r²>	202.304
(<r²>)^1/2	14.223

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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