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	hartrees
Energy at 0K	-250.612114
Energy at 298.15K	-250.621549
Nuclear repulsion energy	219.504173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3044	12.99
2	A	3147	3037	13.36
3	A	3136	3027	26.05
4	A	3128	3018	28.35
5	A	3096	2988	5.92
6	A	3058	2951	13.17
7	A	3052	2945	20.60
8	A	3046	2939	19.97
9	A	3034	2928	3.29
10	A	2361	2278	11.54
11	A	1479	1427	3.29
12	A	1475	1424	7.96
13	A	1470	1418	6.51
14	A	1463	1412	9.81
15	A	1457	1406	0.78
16	A	1397	1348	2.05
17	A	1390	1342	4.41
18	A	1364	1317	0.21
19	A	1335	1289	1.49
20	A	1302	1257	3.10
21	A	1269	1224	1.90
22	A	1175	1134	2.79
23	A	1144	1104	0.21
24	A	1108	1069	4.07
25	A	1059	1022	1.95
26	A	999	964	2.06
27	A	968	934	5.12
28	A	904	873	0.40
29	A	812	784	0.49
30	A	769	742	3.90
31	A	568	548	0.07
32	A	539	520	1.07
33	A	396	382	0.24
34	A	328	317	0.51
35	A	268	259	0.14
36	A	224	216	0.19
37	A	207	200	1.79
38	A	164	158	4.79
39	A	85	82	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	-0.302	0.114
N2	-2.593	-0.702	-0.085
C3	-0.046	1.651	-0.148
H4	-0.167	1.699	-1.241
H5	-0.817	2.288	0.309
H6	0.937	2.069	0.111
C7	2.315	-0.424	0.081
H8	2.467	-0.405	1.173
H9	2.997	-1.181	-0.335
H10	2.629	0.552	-0.319
C11	0.870	-0.758	-0.274
H12	0.735	-0.757	-1.369
H13	0.635	-1.781	0.063
C14	-0.161	0.204	0.351
H15	-0.020	0.197	1.448

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1624	2.4608	2.7690	2.6910	3.4142	3.8360	4.1258	4.6229	4.2575	2.4635	2.7364	2.6140	1.4686	2.0679
N2	1.1624		3.4680	3.6031	3.5000	4.4918	4.9177	5.2219	5.6155	5.3751	3.4684	3.5669	3.4068	2.6309	3.1265
C3	2.4608	3.4680		1.1010	1.0994	1.0992	3.1512	3.5050	4.1609	2.8967	2.5808	2.8109	3.5055	1.5348	2.1591
H4	2.7690	3.6031	1.1010		1.7811	1.7848	3.5226	4.1457	4.3727	3.1591	2.8366	2.6190	3.8014	2.1834	3.0832
H5	2.6910	3.5000	1.0994	1.7811		1.7788	4.1489	4.3339	5.1955	3.9090	3.5309	3.8075	4.3276	2.1850	2.5113
H6	3.4142	4.4918	1.0992	1.7848	1.7788		2.8481	3.0960	3.8731	2.3122	2.8540	3.1967	3.8619	2.1774	2.4914
C7	3.8360	4.9177	3.1512	3.5226	4.1489	2.8481		1.1026	1.1005	1.1008	1.5243	2.1700	2.1590	2.5687	2.7755
H8	4.1258	5.2219	3.5050	4.1457	4.3339	3.0960	1.1026		1.7762	1.7797	2.1833	3.0959	2.5454	2.8204	2.5734
H9	4.6229	5.6155	4.1609	4.3727	5.1955	3.8731	1.1005	1.7762		1.7718	2.1691	2.5232	2.4689	3.5163	3.7651
H10	4.2575	5.3751	2.8967	3.1591	3.9090	2.3122	1.1008	1.7797	1.7718		2.1938	2.5308	3.0926	2.8907	3.2037
C11	2.4635	3.4684	2.5808	2.8366	3.5309	2.8540	1.5243	2.1833	2.1691	2.1938		1.1036	1.1021	1.5432	2.1607
H12	2.7364	3.5669	2.8109	2.6190	3.8075	3.1967	2.1700	3.0959	2.5232	2.5308	1.1036		1.7634	2.1648	3.0682
H13	2.6140	3.4068	3.5055	3.8014	4.3276	3.8619	2.1590	2.5454	2.4689	3.0926	1.1021	1.7634		2.1585	2.5016
C14	1.4686	2.6309	1.5348	2.1834	2.1850	2.1774	2.5687	2.8204	3.5163	2.8907	1.5432	2.1648	2.1585		1.1058
H15	2.0679	3.1265	2.1591	3.0832	2.5113	2.4914	2.7755	2.5734	3.7651	3.2037	2.1607	3.0682	2.5016	1.1058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.014	C1	C14	C11	109.737
C1	C14	H15	106.023	N2	C1	C14	179.430
C3	C14	C11	113.958	C3	C14	H15	108.612
H4	C3	H5	108.083	H4	C3	H6	108.429
H4	C3	C14	110.787	H5	C3	H6	108.012
H5	C3	C14	111.007	H6	C3	C14	110.422
C7	C11	H12	110.302	C7	C11	H13	109.525
C7	C11	C14	113.726	H8	C7	H9	107.462
H8	C7	H10	107.746	H8	C7	C11	111.418
H9	C7	H10	107.201	H9	C7	C11	110.416
H10	C7	C11	112.372	C11	C14	H15	108.169
H12	C11	H13	106.165	H12	C11	C14	108.614
H13	C11	C14	108.212

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

using model chemistry: B3PW91/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	-0.022
2	N	-0.143
3	C	-0.029
4	H	0.060
5	H	0.062
6	H	0.051
7	C	-0.078
8	H	0.046
9	H	0.051
10	H	0.050
11	C	-0.061
12	H	0.050
13	H	0.054
14	C	-0.161
15	H	0.069

	x	y	z	Total
	3.768	1.287	0.473	4.009
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>	199.387
(<r²>)^1/2	14.120

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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