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	hartrees
Energy at 0K	-250.717517
Energy at 298.15K	-250.726938
Nuclear repulsion energy	219.123158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3027	19.11
2	A	3130	3018	19.46
3	A	3118	3007	38.56
4	A	3109	2998	36.25
5	A	3084	2974	4.83
6	A	3055	2946	15.10
7	A	3047	2938	26.93
8	A	3040	2931	19.95
9	A	3029	2921	2.78
10	A	2345	2261	15.53
11	A	1517	1462	3.74
12	A	1510	1456	11.99
13	A	1506	1452	7.57
14	A	1501	1447	9.66
15	A	1493	1439	0.22
16	A	1423	1372	2.93
17	A	1418	1368	5.62
18	A	1383	1333	0.49
19	A	1345	1297	1.26
20	A	1319	1272	3.38
21	A	1285	1239	1.20
22	A	1185	1143	2.21
23	A	1134	1093	0.21
24	A	1116	1076	5.71
25	A	1040	1003	1.38
26	A	994	958	0.52
27	A	975	940	5.44
28	A	894	862	0.20
29	A	812	783	0.81
30	A	765	738	2.69
31	A	564	544	0.10
32	A	535	516	1.14
33	A	397	383	0.21
34	A	326	314	0.69
35	A	277	267	0.12
36	A	223	215	0.15
37	A	207	199	2.36
38	A	164	158	5.92
39	A	85	82	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	-1.526	-0.305	0.114
N2	-2.599	-0.705	-0.082
C3	-0.048	1.658	-0.148
H4	-0.167	1.704	-1.235
H5	-0.815	2.291	0.306
H6	0.930	2.070	0.112
C7	2.324	-0.424	0.085
H8	2.468	-0.413	1.172
H9	3.003	-1.175	-0.330
H10	2.635	0.549	-0.307
C11	0.874	-0.760	-0.280
H12	0.746	-0.747	-1.370
H13	0.644	-1.780	0.048
C14	-0.164	0.203	0.352
H15	-0.018	0.196	1.442

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1621	2.4709	2.7754	2.6975	3.4165	3.8516	4.1332	4.6330	4.2686	2.4745	2.7493	2.6241	1.4725	2.0697
N2	1.1621		3.4777	3.6118	3.5077	4.4937	4.9336	5.2284	5.6269	5.3869	3.4791	3.5841	3.4184	2.6346	3.1292
C3	2.4709	3.4777		1.0946	1.0932	1.0929	3.1648	3.5161	4.1677	2.9077	2.5915	2.8120	3.5121	1.5431	2.1605
H4	2.7754	3.6118	1.0946		1.7724	1.7755	3.5321	4.1497	4.3769	3.1699	2.8403	2.6189	3.7998	2.1846	3.0763
H5	2.6975	3.5077	1.0932	1.7724		1.7701	4.1560	4.3404	5.1958	3.9133	3.5362	3.8044	4.3314	2.1872	2.5125
H6	3.4165	4.4937	1.0929	1.7755	1.7701		2.8573	3.1072	3.8762	2.3228	2.8579	3.1884	3.8611	2.1777	2.4867
C7	3.8516	4.9336	3.1648	3.5321	4.1560	2.8573		1.0965	1.0945	1.0944	1.5323	2.1705	2.1594	2.5796	2.7768
H8	4.1332	5.2284	3.5161	4.1497	4.3404	3.1072	1.0965		1.7675	1.7718	2.1844	3.0886	2.5422	2.8251	2.5743
H9	4.6330	5.6269	4.1677	4.3769	5.1958	3.8762	1.0945	1.7675		1.7636	2.1694	2.5216	2.4647	3.5207	3.7613
H10	4.2686	5.3869	2.9077	3.1699	3.9133	2.3228	1.0944	1.7718	1.7636		2.1946	2.5260	3.0849	2.8966	3.1974
C11	2.4745	3.4791	2.5915	2.8403	3.5362	2.8579	1.5323	2.1844	2.1694	2.1946		1.0970	1.0957	1.5510	2.1623
H12	2.7493	3.5841	2.8120	2.6189	3.8044	3.1884	2.1705	3.0886	2.5216	2.5260	1.0970		1.7568	2.1669	3.0621
H13	2.6241	3.4184	3.5121	3.7998	4.3314	3.8611	2.1594	2.5422	2.4647	3.0849	1.0957	1.7568		2.1624	2.5065
C14	1.4725	2.6346	1.5431	2.1846	2.1872	2.1777	2.5796	2.8251	3.5207	2.8966	1.5510	2.1669	2.1624		1.0992
H15	2.0697	3.1292	2.1605	3.0763	2.5125	2.4867	2.7768	2.5743	3.7613	3.1974	2.1623	3.0621	2.5065	1.0992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.021	C1	C14	C11	109.825
C1	C14	H15	106.269	N2	C1	C14	179.530
C3	C14	C11	113.763	C3	C14	H15	108.529
H4	C3	H5	108.208	H4	C3	H6	108.518
H4	C3	C14	110.685	H5	C3	H6	108.136
H5	C3	C14	110.970	H6	C3	C14	110.237
C7	C11	H12	110.182	C7	C11	H13	109.380
C7	C11	C14	113.571	H8	C7	H9	107.548
H8	C7	H10	107.939	H8	C7	C11	111.308
H9	C7	H10	107.349	H9	C7	C11	110.233
H10	C7	C11	112.262	C11	C14	H15	108.136
H12	C11	H13	106.489	H12	C11	C14	108.618
H13	C11	C14	108.343

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	0.009	0.262
2	N	-0.513	-0.469
3	C	-0.517	-0.280
4	H	0.164	0.090
5	H	0.164	0.089
6	H	0.154	0.076
7	C	-0.565	-0.181
8	H	0.149	0.047
9	H	0.156	0.059
10	H	0.148	0.048
11	C	-0.172	0.039
12	H	0.156	0.022
13	H	0.157	0.010
14	C	0.337	0.149
15	H	0.172	0.038

	x	y	z	Total
	4.069	1.387	0.520	4.330
CHELPG
AIM
ESP	4.061	1.396	0.511	4.324

	x	y	z
x	11.457	0.583	0.297
y	0.583	8.781	0.124
z	0.297	0.124	7.675

<r²>	201.190
(<r²>)^1/2	14.184

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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