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	hartrees
Energy at 0K	-250.406196
Energy at 298.15K	-250.415513
Nuclear repulsion energy	219.065095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3036	19.10
2	A	3061	3029	21.68
3	A	3049	3018	37.80
4	A	3041	3010	39.96
5	A	3011	2980	5.04
6	A	2986	2955	15.18
7	A	2977	2946	30.98
8	A	2971	2940	13.86
9	A	2949	2918	4.56
10	A	2266	2243	9.47
11	A	1482	1466	4.26
12	A	1473	1457	13.88
13	A	1469	1454	9.65
14	A	1463	1448	10.46
15	A	1451	1436	0.50
16	A	1379	1364	4.92
17	A	1371	1357	7.53
18	A	1339	1325	0.19
19	A	1309	1296	0.90
20	A	1284	1271	1.57
21	A	1248	1235	0.61
22	A	1151	1139	2.31
23	A	1109	1097	0.23
24	A	1088	1077	5.39
25	A	1029	1019	1.29
26	A	975	964	2.11
27	A	951	941	6.16
28	A	881	872	0.83
29	A	793	785	0.67
30	A	748	740	3.68
31	A	557	551	0.08
32	A	528	523	1.02
33	A	388	384	0.19
34	A	317	314	0.45
35	A	277	274	0.10
36	A	219	217	0.13
37	A	202	200	1.85
38	A	160	158	4.85
39	A	84	83	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-1.525	-0.296	0.119
N2	-2.601	-0.694	-0.092
C3	-0.035	1.652	-0.150
H4	-0.144	1.694	-1.244
H5	-0.806	2.298	0.293
H6	0.947	2.065	0.118
C7	2.318	-0.422	0.075
H8	2.476	-0.376	1.165
H9	3.002	-1.186	-0.324
H10	2.628	0.545	-0.350
C11	0.868	-0.771	-0.267
H12	0.724	-0.782	-1.361
H13	0.640	-1.791	0.083
C14	-0.167	0.202	0.358
H15	-0.018	0.200	1.455

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1662	2.4672	2.7800	2.6978	3.4187	3.8448	4.1364	4.6341	4.2633	2.4693	2.7353	2.6303	1.4663	2.0738
N2	1.1662		3.4769	3.6152	3.5101	4.4994	4.9288	5.2400	5.6286	5.3800	3.4737	3.5597	3.4254	2.6324	3.1401
C3	2.4672	3.4769		1.1006	1.0991	1.0991	3.1447	3.4859	4.1603	2.8918	2.5882	2.8230	3.5160	1.5418	2.1637
H4	2.7800	3.6152	1.1006		1.7798	1.7842	3.5038	4.1177	4.3628	3.1313	2.8379	2.6267	3.8105	2.1893	3.0872
H5	2.6978	3.5101	1.0991	1.7798		1.7778	4.1481	4.3231	5.1982	3.9098	3.5402	3.8166	4.3420	2.1925	2.5240
H6	3.4187	4.4994	1.0991	1.7842	1.7778		2.8398	3.0648	3.8709	2.3145	2.8626	3.2162	3.8679	2.1838	2.4890
C7	3.8448	4.9288	3.1447	3.5038	4.1481	2.8398		1.1025	1.1004	1.1005	1.5300	2.1751	2.1654	2.5771	2.7833
H8	4.1364	5.2400	3.4859	4.1177	4.3231	3.0648	1.1025		1.7747	1.7794	2.1893	3.1009	2.5581	2.8235	2.5766
H9	4.6341	5.6286	4.1603	4.3628	5.1982	3.8709	1.1004	1.7747		1.7704	2.1746	2.5347	2.4718	3.5255	3.7689
H10	4.2633	5.3800	2.8918	3.1313	3.9098	2.3145	1.1005	1.7794	1.7704		2.1991	2.5315	3.0976	2.9035	3.2217
C11	2.4693	3.4737	2.5882	2.8379	3.5402	2.8626	1.5300	2.1893	2.1746	2.1991		1.1035	1.1023	1.5510	2.1657
H12	2.7353	3.5597	2.8230	2.6267	3.8166	3.2162	2.1751	3.1009	2.5347	2.5315	1.1035		1.7633	2.1714	3.0728
H13	2.6303	3.4254	3.5160	3.8105	4.3420	3.8679	2.1654	2.5581	2.4718	3.0976	1.1023	1.7633		2.1670	2.5053
C14	1.4663	2.6324	1.5418	2.1893	2.1925	2.1838	2.5771	2.8235	3.5255	2.9035	1.5510	2.1714	2.1670		1.1070
H15	2.0738	3.1401	2.1637	3.0872	2.5240	2.4890	2.7833	2.5766	3.7689	3.2217	2.1657	3.0728	2.5053	1.1070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.181	C1	C14	C11	109.814
C1	C14	H15	106.565	N2	C1	C14	178.968
C3	C14	C11	113.611	C3	C14	H15	108.428
H4	C3	H5	108.016	H4	C3	H6	108.411
H4	C3	C14	110.785	H5	C3	H6	107.952
H5	C3	C14	111.131	H6	C3	C14	110.438
C7	C11	H12	110.324	C7	C11	H13	109.633
C7	C11	C14	113.532	H8	C7	H9	107.343
H8	C7	H10	107.750	H8	C7	C11	111.508
H9	C7	H10	107.112	H9	C7	C11	110.469
H10	C7	C11	112.418	C11	C14	H15	107.966
H12	C11	H13	106.147	H12	C11	C14	108.593
H13	C11	C14	108.328

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

using model chemistry: PBEPBE/6-311G*

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	0.147
2	N	-0.236
3	C	-0.631
4	H	0.232
5	H	0.240
6	H	0.233
7	C	-0.652
8	H	0.219
9	H	0.231
10	H	0.225
11	C	-0.413
12	H	0.228
13	H	0.237
14	C	-0.309
15	H	0.250

	x	y	z	Total
	3.789	1.258	0.498	4.023
CHELPG
AIM
ESP

	x	y	z
x	11.074	0.485	0.259
y	0.485	8.514	0.128
z	0.259	0.128	7.384

<r²>	200.493
(<r²>)^1/2	14.160

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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