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	hartrees
Energy at 0K	-250.649037
Energy at 298.15K	-250.658433
Nuclear repulsion energy	217.832497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3036	29.73
2	A	3150	3028	37.24
3	A	3139	3018	65.62
4	A	3130	3009	48.44
5	A	3104	2983	5.39
6	A	3058	2939	12.52
7	A	3056	2937	34.00
8	A	3047	2929	4.66
9	A	3041	2923	27.92
10	A	2268	2180	12.69
11	A	1535	1476	5.76
12	A	1528	1469	21.05
13	A	1525	1466	11.65
14	A	1519	1460	13.07
15	A	1514	1455	0.41
16	A	1443	1387	11.73
17	A	1436	1381	11.77
18	A	1389	1335	0.83
19	A	1344	1292	1.06
20	A	1330	1278	0.44
21	A	1293	1242	0.20
22	A	1199	1152	2.92
23	A	1153	1108	0.39
24	A	1131	1087	12.94
25	A	1059	1018	2.36
26	A	1006	967	1.55
27	A	991	953	12.14
28	A	901	866	0.30
29	A	820	788	3.01
30	A	771	741	5.20
31	A	565	543	0.72
32	A	536	515	2.37
33	A	395	380	0.47
34	A	325	312	0.10
35	A	276	266	0.16
36	A	214	206	0.34
37	A	204	196	1.12
38	A	165	159	4.14
39	A	79	76	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.535	-0.298	0.116
N2	-2.628	-0.698	-0.082
C3	-0.033	1.663	-0.150
H4	-0.147	1.707	-1.240
H5	-0.798	2.305	0.301
H6	0.950	2.068	0.114
C7	2.333	-0.430	0.088
H8	2.470	-0.419	1.178
H9	3.016	-1.182	-0.325
H10	2.643	0.546	-0.303
C11	0.876	-0.769	-0.287
H12	0.753	-0.747	-1.378
H13	0.646	-1.792	0.037
C14	-0.163	0.202	0.356
H15	-0.007	0.194	1.446

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1811	2.4849	2.7906	2.7113	3.4314	3.8705	4.1456	4.6576	4.2830	2.4894	2.7694	2.6455	1.4801	2.0842
N2	1.1811		3.5099	3.6450	3.5374	4.5273	4.9717	5.2597	5.6708	5.4209	3.5112	3.6216	3.4550	2.6613	3.1625
C3	2.4849	3.5099		1.0966	1.0957	1.0950	3.1682	3.5166	4.1745	2.9036	2.5998	2.8168	3.5269	1.5523	2.1695
H4	2.7906	3.6450	1.0966		1.7763	1.7789	3.5327	4.1492	4.3806	3.1633	2.8430	2.6169	3.8087	2.1939	3.0858
H5	2.7113	3.5374	1.0957	1.7763		1.7742	4.1632	4.3445	5.2063	3.9116	3.5488	3.8126	4.3525	2.1979	2.5286
H6	3.4314	4.5273	1.0950	1.7789	1.7742		2.8559	3.1035	3.8768	2.3144	2.8658	3.1919	3.8733	2.1865	2.4909
C7	3.8705	4.9717	3.1682	3.5327	4.1632	2.8559		1.0988	1.0971	1.0966	1.5421	2.1792	2.1686	2.5883	2.7767
H8	4.1456	5.2597	3.5166	4.1492	4.3445	3.1035	1.0988		1.7725	1.7765	2.1933	3.0975	2.5524	2.8273	2.5662
H9	4.6576	5.6708	4.1745	4.3806	5.2063	3.8768	1.0971	1.7725		1.7686	2.1804	2.5344	2.4739	3.5335	3.7648
H10	4.2830	5.4209	2.9036	3.1633	3.9116	2.3144	1.0966	1.7765	1.7686		2.2025	2.5300	3.0937	2.9024	3.1947
C11	2.4894	3.5112	2.5998	2.8430	3.5488	2.8658	1.5421	2.1933	2.1804	2.2025		1.0988	1.0982	1.5598	2.1699
H12	2.7694	3.6216	2.8168	2.6169	3.8126	3.1919	2.1792	3.0975	2.5344	2.5300	1.0988		1.7634	2.1783	3.0723
H13	2.6455	3.4550	3.5269	3.8087	4.3525	3.8733	2.1686	2.5524	2.4739	3.0937	1.0982	1.7634		2.1754	2.5213
C14	1.4801	2.6613	1.5523	2.1939	2.1979	2.1865	2.5883	2.8273	3.5335	2.9024	1.5598	2.1783	2.1754		1.1009
H15	2.0842	3.1625	2.1695	3.0858	2.5286	2.4909	2.7767	2.5662	3.7648	3.1947	2.1699	3.0723	2.5213	1.1009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.037	C1	C14	C11	109.922
C1	C14	H15	106.783	N2	C1	C14	179.636
C3	C14	C11	113.310	C3	C14	H15	108.512
H4	C3	H5	108.231	H4	C3	H6	108.517
H4	C3	C14	110.656	H5	C3	H6	108.165
H5	C3	C14	111.024	H6	C3	C14	110.164
C7	C11	H12	110.073	C7	C11	H13	109.284
C7	C11	C14	113.108	H8	C7	H9	107.644
H8	C7	H10	108.035	H8	C7	C11	111.193
H9	C7	H10	107.458	H9	C7	C11	110.270
H10	C7	C11	112.060	C11	C14	H15	108.037
H12	C11	H13	106.761	H12	C11	C14	108.799
H13	C11	C14	108.607

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

using model chemistry: B3LYP/LANL2DZ

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	-0.211
2	N	-0.021
3	C	-0.654
4	H	0.210
5	H	0.219
6	H	0.213
7	C	-0.652
8	H	0.197
9	H	0.212
10	H	0.207
11	C	-0.322
12	H	0.196
13	H	0.204
14	C	-0.010
15	H	0.213

	x	y	z	Total
	4.053	1.347	0.518	4.302
CHELPG
AIM
ESP

	x	y	z
x	10.167	0.569	0.276
y	0.569	7.579	0.106
z	0.276	0.106	6.580

<r²>	202.695
(<r²>)^1/2	14.237

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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