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	hartrees
Energy at 0K	-250.439686
Energy at 298.15K	-250.448965
Nuclear repulsion energy	219.390426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3043	13.76
2	A	3057	3035	15.79
3	A	3046	3025	26.47
4	A	3038	3017	31.61
5	A	3008	2987	4.08
6	A	2983	2963	13.08
7	A	2975	2954	27.37
8	A	2969	2949	9.14
9	A	2943	2923	2.95
10	A	2261	2246	11.04
11	A	1459	1449	3.32
12	A	1453	1443	10.62
13	A	1448	1438	6.46
14	A	1442	1432	9.10
15	A	1434	1424	0.28
16	A	1364	1354	3.09
17	A	1356	1347	6.34
18	A	1326	1317	0.20
19	A	1295	1286	1.03
20	A	1270	1261	1.94
21	A	1237	1229	0.81
22	A	1145	1137	2.06
23	A	1101	1094	0.24
24	A	1079	1072	4.15
25	A	1022	1015	1.35
26	A	966	959	2.26
27	A	944	937	5.36
28	A	876	870	1.04
29	A	788	783	0.57
30	A	745	739	3.62
31	A	553	549	0.07
32	A	524	520	0.90
33	A	383	381	0.17
34	A	316	314	0.43
35	A	263	261	0.13
36	A	216	215	0.18
37	A	198	197	1.83
38	A	158	157	4.86
39	A	79	79	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	-0.301	0.118
N2	-2.593	-0.704	-0.082
C3	-0.045	1.655	-0.148
H4	-0.176	1.701	-1.238
H5	-0.808	2.294	0.315
H6	0.942	2.064	0.102
C7	2.316	-0.426	0.087
H8	2.458	-0.427	1.178
H9	3.000	-1.173	-0.337
H10	2.628	0.556	-0.292
C11	0.871	-0.758	-0.284
H12	0.741	-0.738	-1.377
H13	0.633	-1.782	0.038
C14	-0.164	0.203	0.351
H15	-0.012	0.194	1.445

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1640	2.4638	2.7659	2.6976	3.4128	3.8372	4.1185	4.6257	4.2548	2.4664	2.7454	2.6140	1.4645	2.0685
N2	1.1640		3.4731	3.6004	3.5118	4.4930	4.9192	5.2131	5.6187	5.3749	3.4699	3.5771	3.4030	2.6284	3.1304
C3	2.4638	3.4731		1.0984	1.0969	1.0969	3.1562	3.5161	4.1604	2.8939	2.5846	2.8030	3.5087	1.5399	2.1616
H4	2.7659	3.6004	1.0984		1.7779	1.7821	3.5340	4.1600	4.3773	3.1729	2.8377	2.6097	3.7967	2.1833	3.0811
H5	2.6976	3.5118	1.0969	1.7779		1.7771	4.1478	4.3376	5.1906	3.8976	3.5337	3.8018	4.3319	2.1875	2.5135
H6	3.4128	4.4930	1.0969	1.7821	1.7771		2.8437	3.1083	3.8607	2.2960	2.8485	3.1743	3.8587	2.1784	2.4911
C7	3.8372	4.9192	3.1562	3.5340	4.1478	2.8437		1.1002	1.0982	1.0984	1.5280	2.1722	2.1618	2.5721	2.7649
H8	4.1185	5.2131	3.5161	4.1600	4.3376	3.1083	1.1002		1.7732	1.7770	2.1830	3.0938	2.5434	2.8213	2.5609
H9	4.6257	5.6187	4.1604	4.3773	5.1906	3.8607	1.0982	1.7732		1.7691	2.1704	2.5247	2.4735	3.5189	3.7572
H10	4.2548	5.3749	2.8939	3.1729	3.8976	2.2960	1.0984	1.7770	1.7691		2.1941	2.5319	3.0916	2.8870	3.1806
C11	2.4664	3.4699	2.5846	2.8377	3.5337	2.8485	1.5280	2.1830	2.1704	2.1941		1.1011	1.0998	1.5485	2.1616
H12	2.7454	3.5771	2.8030	2.6097	3.8018	3.1743	2.1722	3.0938	2.5247	2.5319	1.1011		1.7616	2.1660	3.0656
H13	2.6140	3.4030	3.5087	3.7967	4.3319	3.8587	2.1618	2.5434	2.4735	3.0916	1.0998	1.7616		2.1624	2.5104
C14	1.4645	2.6284	1.5399	2.1833	2.1875	2.1784	2.5721	2.8213	3.5189	2.8870	1.5485	2.1660	2.1624		1.1046
H15	2.0685	3.1304	2.1616	3.0811	2.5135	2.4911	2.7649	2.5609	3.7572	3.1806	2.1616	3.0656	2.5104	1.1046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.158	C1	C14	C11	109.863
C1	C14	H15	106.410	N2	C1	C14	179.251
C3	C14	C11	113.628	C3	C14	H15	108.534
H4	C3	H5	108.159	H4	C3	H6	108.538
H4	C3	C14	110.580	H5	C3	H6	108.202
H5	C3	C14	110.995	H6	C3	C14	110.282
C7	C11	H12	110.370	C7	C11	H13	109.632
C7	C11	C14	113.454	H8	C7	H9	107.531
H8	C7	H10	107.841	H8	C7	C11	111.281
H9	C7	H10	107.292	H9	C7	C11	110.401
H10	C7	C11	112.285	C11	C14	H15	107.961
H12	C11	H13	106.343	H12	C11	C14	108.488
H13	C11	C14	108.287

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

using model chemistry: PBEPBE/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	-0.109
2	N	-0.068
3	C	-0.268
4	H	0.103
5	H	0.111
6	H	0.096
7	C	-0.303
8	H	0.094
9	H	0.107
10	H	0.098
11	C	-0.131
12	H	0.093
13	H	0.101
14	C	-0.027
15	H	0.105

	x	y	z	Total
	3.873	1.304	0.478	4.115
CHELPG
AIM
ESP

	x	y	z
x	11.780	0.454	0.223
y	0.454	9.188	0.106
z	0.223	0.106	7.937

<r²>	200.059
(<r²>)^1/2	14.144

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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