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	hartrees
Energy at 0K	-249.060354
Energy at 298.15K	-249.070190
Nuclear repulsion energy	220.325162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	2978	29.37
2	A	3259	2967	35.07
3	A	3249	2958	64.30
4	A	3238	2949	47.33
5	A	3219	2931	3.17
6	A	3196	2911	7.67
7	A	3185	2900	8.81
8	A	3181	2897	20.38
9	A	3168	2885	28.69
10	A	2571	2341	21.87
11	A	1609	1465	2.52
12	A	1607	1463	6.97
13	A	1596	1454	5.69
14	A	1592	1450	7.92
15	A	1588	1446	0.41
16	A	1531	1394	3.20
17	A	1526	1390	1.89
18	A	1496	1362	1.27
19	A	1457	1327	2.35
20	A	1423	1296	4.67
21	A	1382	1258	1.72
22	A	1279	1165	2.68
23	A	1227	1117	0.12
24	A	1200	1093	6.69
25	A	1114	1014	2.09
26	A	1064	969	0.18
27	A	1037	945	2.76
28	A	952	866	0.54
29	A	862	785	1.10
30	A	814	741	2.83
31	A	620	564	0.29
32	A	580	528	1.75
33	A	425	387	0.35
34	A	351	319	1.73
35	A	301	274	0.31
36	A	232	211	0.07
37	A	225	205	3.22
38	A	181	165	7.70
39	A	96	87	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	-1.527	-0.309	0.111
N2	-2.576	-0.702	-0.087
C3	-0.053	1.651	-0.148
H4	-0.157	1.690	-1.232
H5	-0.831	2.271	0.292
H6	0.911	2.074	0.124
C7	2.317	-0.417	0.077
H8	2.465	-0.375	1.158
H9	2.984	-1.183	-0.319
H10	2.628	0.537	-0.346
C11	0.868	-0.758	-0.269
H12	0.734	-0.763	-1.352
H13	0.646	-1.767	0.077
C14	-0.159	0.205	0.356
H15	-0.028	0.200	1.439

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1373	2.4660	2.7706	2.6784	3.4097	3.8461	4.1282	4.6152	4.2653	2.4670	2.7314	2.6179	1.4817	2.0665
N2	1.1373		3.4505	3.5895	3.4680	4.4625	4.9042	5.2030	5.5855	5.3560	3.4498	3.5444	3.3979	2.6189	3.1036
C3	2.4660	3.4505		1.0897	1.0885	1.0877	3.1536	3.4857	4.1572	2.9099	2.5820	2.8096	3.4963	1.5351	2.1508
H4	2.7706	3.5895	1.0897		1.7653	1.7687	3.5039	4.1052	4.3538	3.1421	2.8236	2.6123	3.7834	2.1745	3.0616
H5	2.6784	3.4680	1.0885	1.7653		1.7618	4.1457	4.3148	5.1828	3.9220	3.5187	3.7893	4.3058	2.1738	2.5002
H6	3.4097	4.4625	1.0877	1.7687	1.7618		2.8613	3.0792	3.8862	2.3518	2.8599	3.2028	3.8512	2.1668	2.4752
C7	3.8461	4.9042	3.1536	3.5039	4.1457	2.8613		1.0918	1.0898	1.0894	1.5280	2.1604	2.1481	2.5686	2.7815
H8	4.1282	5.2030	3.4857	4.1052	4.3148	3.0792	1.0918		1.7615	1.7661	2.1757	3.0737	2.5331	2.8049	2.5743
H9	4.6152	5.5855	4.1572	4.3538	5.1828	3.8862	1.0898	1.7615		1.7569	2.1583	2.5111	2.4419	3.5017	3.7517
H10	4.2653	5.3560	2.9099	3.1421	3.9220	2.3518	1.0894	1.7661	1.7569		2.1865	2.5079	3.0690	2.8937	3.2182
C11	2.4670	3.4498	2.5820	2.8236	3.5187	2.8599	1.5280	2.1757	2.1583	2.1865		1.0912	1.0900	1.5410	2.1541
H12	2.7314	3.5444	2.8096	2.6123	3.7893	3.2028	2.1604	3.0737	2.5111	2.5079	1.0912		1.7494	2.1569	3.0493
H13	2.6179	3.3979	3.4963	3.7834	4.3058	3.8512	2.1481	2.5331	2.4419	3.0690	1.0900	1.7494		2.1487	2.4858
C14	1.4817	2.6189	1.5351	2.1745	2.1738	2.1668	2.5686	2.8049	3.5017	2.8937	1.5410	2.1569	2.1487		1.0910
H15	2.0665	3.1036	2.1508	3.0616	2.5002	2.4752	2.7815	2.5743	3.7517	3.2182	2.1541	3.0493	2.4858	1.0910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.643	C1	C14	C11	109.386
C1	C14	H15	105.883	N2	C1	C14	179.533
C3	C14	C11	114.148	C3	C14	H15	108.799
H4	C3	H5	108.281	H4	C3	H6	108.642
H4	C3	C14	110.733	H5	C3	H6	108.109
H5	C3	C14	110.751	H6	C3	C14	110.244
C7	C11	H12	110.025	C7	C11	H13	109.129
C7	C11	C14	113.643	H8	C7	H9	107.695
H8	C7	H10	108.128	H8	C7	C11	111.208
H9	C7	H10	107.460	H9	C7	C11	109.945
H10	C7	C11	112.225	C11	C14	H15	108.648
H12	C11	H13	106.654	H12	C11	C14	108.857
H13	C11	C14	108.284

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

using model chemistry: HF/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	-0.372
2	N	-0.275
3	C	0.712
4	H	-0.017
5	H	-0.081
6	H	-0.087
7	C	0.508
8	H	-0.071
9	H	-0.067
10	H	-0.094
11	C	0.414
12	H	-0.154
13	H	-0.185
14	C	-0.118
15	H	-0.114

	x	y	z	Total
	4.221	1.457	0.560	4.501
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	199.510
(<r²>)^1/2	14.125

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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