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	hartrees
Energy at 0K	-250.702746
Energy at 298.15K	-250.712284
HF Energy	-250.702746
Nuclear repulsion energy	220.913236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3020	15.05
2	A	3145	3009	17.94
3	A	3139	3003	30.92
4	A	3129	2993	32.65
5	A	3107	2972	3.09
6	A	3070	2937	11.45
7	A	3068	2935	21.81
8	A	3059	2926	1.53
9	A	3056	2923	17.79
10	A	2386	2282	15.06
11	A	1522	1456	3.37
12	A	1509	1444	9.46
13	A	1507	1441	9.91
14	A	1500	1435	8.34
15	A	1487	1422	0.84
16	A	1429	1367	3.10
17	A	1418	1357	6.42
18	A	1398	1337	0.80
19	A	1352	1294	0.97
20	A	1335	1277	3.10
21	A	1294	1238	0.21
22	A	1192	1140	2.21
23	A	1152	1102	0.30
24	A	1129	1080	5.54
25	A	1058	1012	1.59
26	A	1006	962	1.34
27	A	980	937	4.27
28	A	907	868	0.28
29	A	820	784	0.55
30	A	768	735	3.02
31	A	576	551	0.10
32	A	546	523	1.11
33	A	404	386	0.20
34	A	328	314	0.78
35	A	292	279	0.14
36	A	226	216	0.77
37	A	203	194	2.06
38	A	167	160	6.17
39	A	92	88	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	-0.291	0.122
N2	-2.571	-0.696	-0.093
C3	-0.036	1.644	-0.150
H4	-0.149	1.677	-1.234
H5	-0.800	2.282	0.291
H6	0.938	2.051	0.110
C7	2.301	-0.422	0.075
H8	2.449	-0.380	1.156
H9	2.976	-1.178	-0.323
H10	2.602	0.538	-0.343
C11	0.858	-0.765	-0.268
H12	0.718	-0.767	-1.351
H13	0.633	-1.775	0.077
C14	-0.161	0.204	0.359
H15	-0.018	0.201	1.443

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1472	2.4535	2.7550	2.6772	3.3954	3.8231	4.1016	4.6034	4.2302	2.4552	2.7200	2.6147	1.4650	2.0598
N2	1.1472		3.4503	3.5776	3.4860	4.4616	4.8831	5.1826	5.5729	5.3248	3.4345	3.5220	3.3856	2.6120	3.1118
C3	2.4535	3.4503		1.0899	1.0884	1.0879	3.1277	3.4614	4.1314	2.8679	2.5726	2.7968	3.4915	1.5326	2.1502
H4	2.7550	3.5776	1.0899		1.7652	1.7687	3.4817	4.0858	4.3298	3.1085	2.8129	2.5957	3.7745	2.1696	3.0599
H5	2.6772	3.4860	1.0884	1.7652		1.7626	4.1195	4.2879	5.1578	3.8755	3.5134	3.7806	4.3077	2.1746	2.5038
H6	3.3954	4.4616	1.0879	1.7687	1.7626		2.8239	3.0479	3.8430	2.2947	2.8428	3.1818	3.8387	2.1642	2.4733
C7	3.8231	4.8831	3.1277	3.4817	4.1195	2.8239		1.0914	1.0891	1.0893	1.5226	2.1586	2.1480	2.5565	2.7631
H8	4.1016	5.1826	3.4614	4.0858	4.2879	3.0479	1.0914		1.7612	1.7648	2.1690	3.0705	2.5308	2.7908	2.5501
H9	4.6034	5.5729	4.1314	4.3298	5.1578	3.8430	1.0891	1.7612		1.7562	2.1585	2.5148	2.4505	3.4953	3.7391
H10	4.2302	5.3248	2.8679	3.1085	3.8755	2.2947	1.0893	1.7648	1.7562		2.1788	2.5040	3.0667	2.8711	3.1890
C11	2.4552	3.4345	2.5726	2.8129	3.5134	2.8428	1.5226	2.1690	2.1585	2.1788		1.0920	1.0905	1.5398	2.1507
H12	2.7200	3.5220	2.7968	2.5957	3.7806	3.1818	2.1586	3.0705	2.5148	2.5040	1.0920		1.7497	2.1536	3.0464
H13	2.6147	3.3856	3.4915	3.7745	4.3077	3.8387	2.1480	2.5308	2.4505	3.0667	1.0905	1.7497		2.1511	2.4884
C14	1.4650	2.6120	1.5326	2.1696	2.1746	2.1642	2.5565	2.7908	3.4953	2.8711	1.5398	2.1536	2.1511		1.0934
H15	2.0598	3.1118	2.1502	3.0599	2.5038	2.4733	2.7631	2.5501	3.7391	3.1890	2.1507	3.0464	2.4884	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.843	C1	C14	C11	109.564
C1	C14	H15	106.331	N2	C1	C14	178.248
C3	C14	C11	113.716	C3	C14	H15	108.778
H4	C3	H5	108.267	H4	C3	H6	108.613
H4	C3	C14	110.511	H5	C3	H6	108.177
H5	C3	C14	110.997	H6	C3	C14	110.197
C7	C11	H12	110.215	C7	C11	H13	109.463
C7	C11	C14	113.185	H8	C7	H9	107.741
H8	C7	H10	108.048	H8	C7	C11	111.077
H9	C7	H10	107.445	H9	C7	C11	110.368
H10	C7	C11	111.989	C11	C14	H15	108.331
H12	C11	H13	106.587	H12	C11	C14	108.636
H13	C11	C14	108.527

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.258
2	N	-0.792
3	C	-0.938
4	H	0.282
5	H	0.213
6	H	0.289
7	C	-0.959
8	H	0.258
9	H	0.209
10	H	0.305
11	C	-0.380
12	H	0.215
13	H	0.239
14	C	0.574
15	H	0.226

	x	y	z	Total
	4.052	1.335	0.546	4.301
CHELPG
AIM
ESP

	x	y	z
x	11.656	0.441	0.222
y	0.441	9.269	0.092
z	0.222	0.092	8.157

<r²>	197.553
(<r²>)^1/2	14.055

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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