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	hartrees
Energy at 0K	-250.368427
Energy at 298.15K	-250.377705
Nuclear repulsion energy	218.879294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3050	12.63
2	A	3074	3043	13.83
3	A	3064	3033	23.37
4	A	3056	3025	28.50
5	A	3023	2992	4.74
6	A	2991	2961	12.52
7	A	2983	2952	26.03
8	A	2978	2947	8.57
9	A	2952	2922	3.95
10	A	2269	2245	9.34
11	A	1460	1445	2.84
12	A	1454	1439	7.15
13	A	1449	1434	5.43
14	A	1442	1427	8.34
15	A	1432	1417	0.23
16	A	1361	1347	1.75
17	A	1354	1340	4.76
18	A	1324	1311	0.38
19	A	1295	1281	1.29
20	A	1266	1253	3.22
21	A	1236	1223	1.68
22	A	1146	1134	2.21
23	A	1104	1093	0.20
24	A	1078	1067	4.05
25	A	1027	1016	1.23
26	A	967	958	2.49
27	A	942	932	4.61
28	A	879	870	0.88
29	A	789	781	0.41
30	A	745	737	3.61
31	A	554	548	0.08
32	A	527	521	0.99
33	A	383	379	0.21
34	A	319	316	0.60
35	A	270	267	0.10
36	A	217	215	0.21
37	A	201	199	2.01
38	A	159	158	4.97
39	A	81	80	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.523	-0.298	0.117
N2	-2.602	-0.701	-0.084
C3	-0.040	1.656	-0.149
H4	-0.165	1.700	-1.243
H5	-0.807	2.299	0.309
H6	0.949	2.065	0.107
C7	2.320	-0.426	0.083
H8	2.467	-0.413	1.177
H9	3.005	-1.179	-0.335
H10	2.630	0.555	-0.310
C11	0.870	-0.764	-0.279
H12	0.736	-0.753	-1.375
H13	0.634	-1.789	0.052
C14	-0.164	0.203	0.354
H15	-0.011	0.197	1.451

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1694	2.4678	2.7727	2.7005	3.4196	3.8447	4.1292	4.6351	4.2606	2.4700	2.7450	2.6222	1.4672	2.0763
N2	1.1694		3.4820	3.6122	3.5175	4.5049	4.9321	5.2310	5.6333	5.3850	3.4784	3.5792	3.4163	2.6365	3.1431
C3	2.4678	3.4820		1.1015	1.1000	1.1001	3.1562	3.5110	4.1656	2.8928	2.5891	2.8125	3.5164	1.5432	2.1660
H4	2.7727	3.6122	1.1015		1.7828	1.7870	3.5287	4.1526	4.3774	3.1607	2.8407	2.6162	3.8060	2.1890	3.0886
H5	2.7005	3.5175	1.1000	1.7828		1.7825	4.1536	4.3389	5.2005	3.9032	3.5408	3.8115	4.3416	2.1924	2.5209
H6	3.4196	4.5049	1.1001	1.7870	1.7825		2.8440	3.0973	3.8669	2.2981	2.8561	3.1909	3.8673	2.1835	2.4933
C7	3.8447	4.9321	3.1562	3.5287	4.1536	2.8440		1.1033	1.1011	1.1016	1.5315	2.1776	2.1680	2.5768	2.7731
H8	4.1292	5.2310	3.5110	4.1526	4.3389	3.0973	1.1033		1.7787	1.7817	2.1886	3.1020	2.5529	2.8246	2.5661
H9	4.6351	5.6333	4.1656	4.3774	5.2005	3.8669	1.1011	1.7787		1.7745	2.1757	2.5323	2.4792	3.5261	3.7660
H10	4.2606	5.3850	2.8928	3.1607	3.9032	2.2981	1.1016	1.7817	1.7745		2.1988	2.5359	3.0997	2.8934	3.1938
C11	2.4700	3.4784	2.5891	2.8407	3.5408	2.8561	1.5315	2.1886	2.1757	2.1988		1.1043	1.1030	1.5513	2.1664
H12	2.7450	3.5792	2.8125	2.6162	3.8115	3.1909	2.1776	3.1020	2.5323	2.5359	1.1043		1.7663	2.1714	3.0737
H13	2.6222	3.4163	3.5164	3.8060	4.3416	3.8673	2.1680	2.5529	2.4792	3.0997	1.1030	1.7663		2.1670	2.5136
C14	1.4672	2.6365	1.5432	2.1890	2.1924	2.1835	2.5768	2.8246	3.5261	2.8934	1.5513	2.1714	2.1670		1.1076
H15	2.0763	3.1431	2.1660	3.0886	2.5209	2.4933	2.7731	2.5661	3.7660	3.1938	2.1664	3.0737	2.5136	1.1076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.096	C1	C14	C11	109.795
C1	C14	H15	106.662	N2	C1	C14	179.350
C3	C14	C11	113.582	C3	C14	H15	108.471
H4	C3	H5	108.156	H4	C3	H6	108.524
H4	C3	C14	110.611	H5	C3	H6	108.235
H5	C3	C14	110.969	H6	C3	C14	110.261
C7	C11	H12	110.364	C7	C11	H13	109.689
C7	C11	C14	113.410	H8	C7	H9	107.579
H8	C7	H10	107.814	H8	C7	C11	111.296
H9	C7	H10	107.336	H9	C7	C11	110.399
H10	C7	C11	112.211	C11	C14	H15	107.970
H12	C11	H13	106.301	H12	C11	C14	108.535
H13	C11	C14	108.273

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

using model chemistry: PBEPBE/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	0.314
2	N	-0.362
3	C	-0.421
4	H	0.147
5	H	0.150
6	H	0.139
7	C	-0.430
8	H	0.132
9	H	0.138
10	H	0.136
11	C	-0.193
12	H	0.129
13	H	0.133
14	C	-0.149
15	H	0.137

	x	y	z	Total
	3.779	1.271	0.467	4.014
CHELPG
AIM
ESP

	x	y	z
x	10.861	0.462	0.229
y	0.462	8.276	0.104
z	0.229	0.104	7.148

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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