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	hartrees
Energy at 0K	-250.658382
Energy at 298.15K	-250.667850
Nuclear repulsion energy	220.112324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3037	14.69
2	A	3160	3028	16.84
3	A	3150	3019	30.73
4	A	3141	3010	32.99
5	A	3115	2986	3.58
6	A	3074	2945	9.28
7	A	3072	2944	25.10
8	A	3059	2932	18.79
9	A	3056	2929	1.49
10	A	2365	2266	15.55
11	A	1491	1429	2.60
12	A	1487	1425	10.18
13	A	1479	1418	7.57
14	A	1474	1413	9.42
15	A	1468	1407	0.35
16	A	1401	1343	2.76
17	A	1399	1341	6.27
18	A	1369	1312	0.78
19	A	1337	1281	1.47
20	A	1308	1253	2.26
21	A	1272	1219	1.10
22	A	1182	1133	2.31
23	A	1150	1102	0.22
24	A	1112	1066	4.22
25	A	1065	1020	2.01
26	A	1003	962	2.02
27	A	969	928	4.11
28	A	910	872	0.50
29	A	812	779	0.32
30	A	767	735	3.46
31	A	570	546	0.08
32	A	540	517	1.06
33	A	400	383	0.20
34	A	324	311	0.76
35	A	277	266	0.18
36	A	220	211	0.10
37	A	206	198	2.37
38	A	164	157	5.93
39	A	87	83	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	-0.293	0.114
N2	-2.592	-0.686	-0.089
C3	-0.028	1.643	-0.149
H4	-0.134	1.683	-1.239
H5	-0.797	2.286	0.294
H6	0.952	2.048	0.123
C7	2.305	-0.422	0.075
H8	2.458	-0.370	1.161
H9	2.982	-1.189	-0.318
H10	2.614	0.538	-0.357
C11	0.862	-0.768	-0.265
H12	0.719	-0.781	-1.354
H13	0.634	-1.782	0.090
C14	-0.161	0.202	0.355
H15	-0.023	0.197	1.447

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1593	2.4590	2.7680	2.6846	3.4056	3.8283	4.1148	4.6116	4.2438	2.4587	2.7222	2.6194	1.4667	2.0640
N2	1.1593		3.4646	3.6026	3.4930	4.4816	4.9075	5.2124	5.6020	5.3550	3.4595	3.5461	3.4126	2.6260	3.1212
C3	2.4590	3.4646		1.0965	1.0952	1.0949	3.1239	3.4566	4.1371	2.8719	2.5733	2.8085	3.4968	1.5325	2.1537
H4	2.7680	3.6026	1.0965		1.7760	1.7799	3.4796	4.0860	4.3372	3.1053	2.8201	2.6102	3.7902	2.1763	3.0722
H5	2.6846	3.4930	1.0952	1.7760		1.7731	4.1230	4.2888	5.1702	3.8877	3.5200	3.7971	4.3167	2.1793	2.5080
H6	3.4056	4.4816	1.0949	1.7799	1.7731		2.8169	3.0320	3.8470	2.2969	2.8449	3.2000	3.8436	2.1686	2.4764
C7	3.8283	4.9075	3.1239	3.4796	4.1230	2.8169		1.0985	1.0964	1.0965	1.5229	2.1646	2.1545	2.5594	2.7723
H8	4.1148	5.2124	3.4566	4.0860	4.2888	3.0320	1.0985		1.7709	1.7759	2.1772	3.0852	2.5429	2.7994	2.5605
H9	4.6116	5.6020	4.1371	4.3372	5.1702	3.8470	1.0964	1.7709		1.7661	2.1626	2.5221	2.4556	3.5028	3.7508
H10	4.2438	5.3550	2.8719	3.1053	3.8877	2.2969	1.0965	1.7759	1.7661		2.1876	2.5144	3.0821	2.8848	3.2133
C11	2.4587	3.4595	2.5733	2.8201	3.5200	2.8449	1.5229	2.1772	2.1626	2.1876		1.0987	1.0975	1.5400	2.1550
H12	2.7222	3.5461	2.8085	2.6102	3.7971	3.2000	2.1646	3.0852	2.5221	2.5144	1.0987		1.7592	2.1588	3.0581
H13	2.6194	3.4126	3.4968	3.7902	4.3167	3.8436	2.1545	2.5429	2.4556	3.0821	1.0975	1.7592		2.1536	2.4875
C14	1.4667	2.6260	1.5325	2.1763	2.1793	2.1686	2.5594	2.7994	3.5028	2.8848	1.5400	2.1588	2.1536		1.1011
H15	2.0640	3.1212	2.1537	3.0722	2.5080	2.4764	2.7723	2.5605	3.7508	3.2133	2.1550	3.0581	2.4875	1.1011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.125	C1	C14	C11	109.694
C1	C14	H15	106.117	N2	C1	C14	179.321
C3	C14	C11	113.762	C3	C14	H15	108.617
H4	C3	H5	108.255	H4	C3	H6	108.626
H4	C3	C14	110.651	H5	C3	H6	108.116
H5	C3	C14	110.970	H6	C3	C14	110.141
C7	C11	H12	110.268	C7	C11	H13	109.541
C7	C11	C14	113.357	H8	C7	H9	107.575
H8	C7	H10	108.007	H8	C7	C11	111.280
H9	C7	H10	107.296	H9	C7	C11	110.244
H10	C7	C11	112.239	C11	C14	H15	108.219
H12	C11	H13	106.465	H12	C11	C14	108.646
H13	C11	C14	108.314

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.242
2	N	-0.298
3	C	0.676
4	H	-0.063
5	H	-0.127
6	H	-0.157
7	C	0.491
8	H	-0.113
9	H	-0.137
10	H	-0.142
11	C	0.723
12	H	-0.262
13	H	-0.311
14	C	0.239
15	H	-0.277

	x	y	z	Total
	4.068	1.347	0.527	4.317
CHELPG
AIM
ESP

	x	y	z
x	11.866	0.468	0.226
y	0.468	9.349	0.094
z	0.226	0.094	8.168

<r²>	198.859
(<r²>)^1/2	14.102

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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