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	hartrees
Energy at 0K	-250.792273
Energy at 298.15K	-250.801711
HF Energy	-250.792273
Nuclear repulsion energy	220.144208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3017	16.70
2	A	3109	3008	17.98
3	A	3099	2998	34.35
4	A	3090	2990	32.40
5	A	3064	2965	3.96
6	A	3044	2945	12.41
7	A	3035	2936	26.13
8	A	3029	2930	12.00
9	A	3013	2915	1.86
10	A	2343	2267	15.07
11	A	1511	1462	2.29
12	A	1508	1459	11.32
13	A	1501	1452	5.62
14	A	1496	1448	8.48
15	A	1489	1441	0.17
16	A	1421	1375	2.42
17	A	1414	1368	4.83
18	A	1384	1339	0.44
19	A	1346	1302	1.23
20	A	1323	1280	2.89
21	A	1287	1246	0.87
22	A	1188	1149	2.05
23	A	1132	1096	0.16
24	A	1119	1083	5.24
25	A	1037	1003	1.39
26	A	992	960	0.38
27	A	975	944	4.97
28	A	893	864	0.29
29	A	811	785	0.72
30	A	766	741	2.62
31	A	571	553	0.12
32	A	539	522	1.09
33	A	396	383	0.17
34	A	326	315	0.88
35	A	268	259	0.29
36	A	213	206	0.14
37	A	204	198	2.41
38	A	165	160	6.04
39	A	86	84	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.525	-0.295	0.126
N2	-2.574	-0.708	-0.093
C3	-0.045	1.654	-0.150
H4	-0.165	1.693	-1.233
H5	-0.808	2.287	0.299
H6	0.930	2.066	0.104
C7	2.312	-0.425	0.079
H8	2.461	-0.400	1.160
H9	2.983	-1.181	-0.329
H10	2.621	0.538	-0.326
C11	0.863	-0.761	-0.273
H12	0.728	-0.755	-1.356
H13	0.633	-1.773	0.063
C14	-0.163	0.207	0.357
H15	-0.016	0.204	1.440

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1490	2.4624	2.7652	2.6846	3.4057	3.8394	4.1188	4.6167	4.2528	2.4649	2.7360	2.6165	1.4698	2.0620
N2	1.1490		3.4613	3.5876	3.4990	4.4737	4.8974	5.1976	5.5824	5.3478	3.4419	3.5363	3.3831	2.6183	3.1186
C3	2.4624	3.4613		1.0899	1.0887	1.0885	3.1511	3.4944	4.1518	2.8953	2.5821	2.8025	3.4994	1.5375	2.1526
H4	2.7652	3.5876	1.0899		1.7649	1.7681	3.5131	4.1228	4.3575	3.1492	2.8278	2.6085	3.7851	2.1758	3.0636
H5	2.6846	3.4990	1.0887	1.7649		1.7628	4.1398	4.3174	5.1762	3.8997	3.5219	3.7885	4.3140	2.1782	2.5034
H6	3.4057	4.4737	1.0885	1.7681	1.7628		2.8489	3.0879	3.8661	2.3194	2.8522	3.1829	3.8501	2.1708	2.4793
C7	3.8394	4.8974	3.1511	3.5131	4.1398	2.8489		1.0917	1.0899	1.0897	1.5287	2.1626	2.1526	2.5692	2.7693
H8	4.1188	5.1976	3.4944	4.1228	4.3174	3.0879	1.0917		1.7607	1.7644	2.1765	3.0757	2.5353	2.8099	2.5645
H9	4.6167	5.5824	4.1518	4.3575	5.1762	3.8661	1.0899	1.7607		1.7570	2.1625	2.5144	2.4545	3.5061	3.7472
H10	4.2528	5.3478	2.8953	3.1492	3.8997	2.3194	1.0897	1.7644	1.7570		2.1866	2.5131	3.0728	2.8853	3.1916
C11	2.4649	3.4419	2.5821	2.8278	3.5219	2.8522	1.5287	2.1765	2.1625	2.1866		1.0919	1.0908	1.5439	2.1532
H12	2.7360	3.5363	2.8025	2.6085	3.7885	3.1829	2.1626	3.0757	2.5144	2.5131	1.0919		1.7493	2.1572	3.0485
H13	2.6165	3.3831	3.4994	3.7851	4.3140	3.8501	2.1526	2.5353	2.4545	3.0728	1.0908	1.7493		2.1538	2.4947
C14	1.4698	2.6183	1.5375	2.1758	2.1782	2.1708	2.5692	2.8099	3.5061	2.8853	1.5439	2.1572	2.1538		1.0935
H15	2.0620	3.1186	2.1526	3.0636	2.5034	2.4793	2.7693	2.5645	3.7472	3.1916	2.1532	3.0485	2.4947	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.907	C1	C14	C11	109.726
C1	C14	H15	106.180	N2	C1	C14	177.678
C3	C14	C11	113.854	C3	C14	H15	108.626
H4	C3	H5	108.206	H4	C3	H6	108.510
H4	C3	C14	110.658	H5	C3	H6	108.119
H5	C3	C14	110.915	H6	C3	C14	110.344
C7	C11	H12	110.107	C7	C11	H13	109.386
C7	C11	C14	113.480	H8	C7	H9	107.622
H8	C7	H10	107.970	H8	C7	C11	111.229
H9	C7	H10	107.440	H9	C7	C11	110.222
H10	C7	C11	112.169	C11	C14	H15	108.242
H12	C11	H13	106.538	H12	C11	C14	108.641
H13	C11	C14	108.442

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

using model chemistry: B3LYPultrafine/aug-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	0.220
2	N	-0.707
3	C	-0.770
4	H	0.207
5	H	0.167
6	H	0.199
7	C	-0.759
8	H	0.170
9	H	0.171
10	H	0.229
11	C	-0.240
12	H	0.139
13	H	0.166
14	C	0.627
15	H	0.182

	x	y	z	Total
	4.032	1.383	0.507	4.293
CHELPG
AIM
ESP

	x	y	z
x	11.905	0.463	0.216
y	0.463	9.442	0.093
z	0.216	0.093	8.248

<r²>	199.476
(<r²>)^1/2	14.124

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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