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	hartrees
Energy at 0K	-42.354162
Energy at 298.15K	-42.363895
Nuclear repulsion energy	119.980601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3317	2979	51.18
2	A	3312	2974	70.84
3	A	3301	2965	105.93
4	A	3288	2953	62.57
5	A	3277	2942	5.42
6	A	3266	2932	5.55
7	A	3240	2910	12.24
8	A	3234	2905	40.58
9	A	3219	2891	45.11
10	A	2592	2327	26.97
11	A	1639	1471	1.42
12	A	1635	1468	6.89
13	A	1626	1460	4.61
14	A	1623	1458	8.39
15	A	1617	1452	0.12
16	A	1559	1400	1.37
17	A	1554	1395	0.47
18	A	1515	1360	1.67
19	A	1471	1321	2.63
20	A	1433	1287	6.57
21	A	1391	1249	2.47
22	A	1285	1154	2.62
23	A	1236	1110	0.25
24	A	1205	1082	6.11
25	A	1117	1003	1.92
26	A	1070	961	0.16
27	A	1041	935	2.91
28	A	955	858	1.22
29	A	862	774	1.65
30	A	813	730	2.85
31	A	612	549	0.12
32	A	573	515	1.70
33	A	416	373	0.47
34	A	346	311	1.29
35	A	299	269	0.20
36	A	229	205	0.07
37	A	220	198	2.72
38	A	179	161	6.84
39	A	92	82	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-1.594	-0.362	0.120
N2	-2.650	-0.777	-0.081
C3	-0.156	1.636	-0.145
H4	-0.277	1.669	-1.228
H5	-0.943	2.239	0.307
H6	0.803	2.082	0.112
C7	2.275	-0.394	0.080
H8	2.418	-0.369	1.163
H9	2.960	-1.138	-0.329
H10	2.564	0.577	-0.323
C11	0.823	-0.763	-0.280
H12	0.691	-0.750	-1.363
H13	0.621	-1.782	0.051
C14	-0.222	0.180	0.367
H15	-0.088	0.173	1.448

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1524	2.4760	2.7708	2.6886	3.4240	3.8696	4.1453	4.6418	4.2855	2.4826	2.7511	2.6322	1.4960	2.0786
N2	1.1524		3.4709	3.5961	3.4879	4.4879	4.9430	5.2345	5.6279	5.3925	3.4792	3.5786	3.4252	2.6484	3.1319
C3	2.4760	3.4709		1.0904	1.0893	1.0889	3.1758	3.5149	4.1764	2.9246	2.5950	2.8099	3.5108	1.5449	2.1637
H4	2.7708	3.5961	1.0904		1.7673	1.7697	3.5330	4.1388	4.3781	3.1752	2.8327	2.6092	3.7886	2.1828	3.0714
H5	2.6886	3.4879	1.0893	1.7673		1.7641	4.1649	4.3394	5.2007	3.9318	3.5326	3.7940	4.3226	2.1831	2.5111
H6	3.4240	4.4879	1.0889	1.7697	1.7641		2.8814	3.1175	3.9009	2.3570	2.8724	3.1953	3.8690	2.1762	2.4949
C7	3.8696	4.9430	3.1758	3.5330	4.1649	2.8814		1.0926	1.0905	1.0904	1.5408	2.1721	2.1588	2.5783	2.7883
H8	4.1453	5.2345	3.5149	4.1388	4.3394	3.1175	1.0926		1.7639	1.7672	2.1864	3.0833	2.5415	2.8111	2.5788
H9	4.6418	5.6279	4.1764	4.3781	5.2007	3.9009	1.0905	1.7639		1.7598	2.1705	2.5240	2.4557	3.5140	3.7635
H10	4.2855	5.3925	2.9246	3.1752	3.9318	2.3570	1.0904	1.7672	1.7598		2.1971	2.5200	3.0784	2.8972	3.2137
C11	2.4826	3.4792	2.5950	2.8327	3.5326	2.8724	1.5408	2.1864	2.1705	2.1971		1.0909	1.0901	1.5492	2.1658
H12	2.7511	3.5786	2.8099	2.6092	3.7940	3.1953	2.1721	3.0833	2.5240	2.5200	1.0909		1.7519	2.1656	3.0589
H13	2.6322	3.4252	3.5108	3.7886	4.3226	3.8690	2.1588	2.5415	2.4557	3.0784	1.0901	1.7519		2.1586	2.5047
C14	1.4960	2.6484	1.5449	2.1828	2.1831	2.1762	2.5783	2.8111	3.5140	2.8972	1.5492	2.1656	2.1586		1.0891
H15	2.0786	3.1319	2.1637	3.0714	2.5111	2.4949	2.7883	2.5788	3.7635	3.2137	2.1658	3.0589	2.5047	1.0891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.011	C1	C14	C11	109.213
C1	C14	H15	105.966	N2	C1	C14	179.470
C3	C14	C11	114.004	C3	C14	H15	109.236
H4	C3	H5	108.351	H4	C3	H6	108.597
H4	C3	C14	110.665	H5	C3	H6	108.170
H5	C3	C14	110.752	H6	C3	C14	110.228
C7	C11	H12	110.082	C7	C11	H13	109.081
C7	C11	C14	113.111	H8	C7	H9	107.800
H8	C7	H10	108.099	H8	C7	C11	111.113
H9	C7	H10	107.591	H9	C7	C11	109.972
H10	C7	C11	112.102	C11	C14	H15	109.102
H12	C11	H13	106.883	H12	C11	C14	108.995
H13	C11	C14	108.487

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

using model chemistry: HF/CEP-31G*

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	-0.621
2	N	0.332
3	C	-0.401
4	H	0.123
5	H	0.149
6	H	0.139
7	C	-0.301
8	H	0.097
9	H	0.152
10	H	0.098
11	C	-0.199
12	H	0.107
13	H	0.126
14	C	0.068
15	H	0.131

	x	y	z	Total
	4.136	1.516	0.557	4.440
CHELPG
AIM
ESP

	x	y	z
x	9.667	0.549	0.252
y	0.549	7.408	0.072
z	0.252	0.072	6.476

<r²>	161.895
(<r²>)^1/2	12.724

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

using model chemistry: HF/CEP-31G*

States and conformations

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