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	hartrees
Energy at 0K	-247.933753
Energy at 298.15K	-247.943316
Nuclear repulsion energy	220.906706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3033	6.90
2	A	3081	3026	8.17
3	A	3074	3019	13.99
4	A	3066	3011	18.87
5	A	3033	2979	1.34
6	A	2997	2943	7.18
7	A	2992	2938	15.44
8	A	2984	2930	5.59
9	A	2964	2911	1.01
10	A	2305	2264	6.08
11	A	1513	1486	10.00
12	A	1499	1472	18.03
13	A	1494	1467	17.19
14	A	1489	1462	15.21
15	A	1473	1447	3.04
16	A	1402	1377	18.88
17	A	1388	1363	19.74
18	A	1351	1326	0.08
19	A	1319	1295	0.78
20	A	1303	1279	0.34
21	A	1265	1243	0.15
22	A	1174	1153	2.81
23	A	1136	1116	0.87
24	A	1118	1098	10.91
25	A	1057	1038	1.16
26	A	1000	982	5.64
27	A	979	961	14.68
28	A	912	896	2.02
29	A	820	805	1.35
30	A	771	757	8.30
31	A	605	594	0.28
32	A	574	564	1.38
33	A	402	394	0.96
34	A	341	335	0.13
35	A	310	304	0.19
36	A	229	225	0.21
37	A	215	211	1.33
38	A	177	174	3.23
39	A	80	79	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.512	-0.272	0.124
N2	-2.601	-0.641	-0.095
C3	0.011	1.611	-0.154
H4	-0.121	1.619	-1.250
H5	-0.728	2.295	0.297
H6	1.023	1.979	0.086
C7	2.278	-0.417	0.077
H8	2.416	-0.401	1.174
H9	2.984	-1.153	-0.346
H10	2.551	0.577	-0.319
C11	0.845	-0.780	-0.276
H12	0.691	-0.751	-1.372
H13	0.619	-1.810	0.061
C14	-0.162	0.185	0.373
H15	0.011	0.177	1.471

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1700	2.4387	2.7212	2.6899	3.3915	3.7935	4.0685	4.6060	4.1747	2.4441	2.7065	2.6287	1.4467	2.0819
N2	1.1700		3.4496	3.5487	3.5044	4.4759	4.8869	5.1807	5.6139	5.2983	3.4528	3.5327	3.4289	2.6166	3.1531
C3	2.4387	3.4496		1.1046	1.1028	1.1032	3.0505	3.4055	4.0637	2.7470	2.5356	2.7435	3.4811	1.5306	2.1675
H4	2.7212	3.5487	1.1046		1.7941	1.7954	3.4149	4.0492	4.2591	3.0150	2.7639	2.5083	3.7448	2.1668	3.0829
H5	2.6899	3.5044	1.1028	1.7941		1.7916	4.0543	4.2335	5.1063	3.7522	3.5008	3.7517	4.3260	2.1856	2.5318
H6	3.3915	4.4759	1.1032	1.7954	1.7916		2.7053	2.9654	3.7204	2.1129	2.7891	3.1129	3.8107	2.1702	2.4890
C7	3.7935	4.8869	3.0505	3.4149	4.0543	2.7053		1.1061	1.1036	1.1043	1.5201	2.1742	2.1659	2.5311	2.7273
H8	4.0685	5.1807	3.4055	4.0492	4.2335	2.9654	1.1061		1.7880	1.7902	2.1716	3.0951	2.5400	2.7632	2.4919
H9	4.6060	5.6139	4.0637	4.2591	5.1063	3.7204	1.1036	1.7880		1.7832	2.1729	2.5438	2.4882	3.4939	3.7296
H10	4.1747	5.2983	2.7470	3.0150	3.7522	2.1129	1.1043	1.7902	1.7832		2.1807	2.5157	3.0938	2.8276	3.1333
C11	2.4441	3.4528	2.5356	2.7639	3.5008	2.7891	1.5201	2.1716	2.1729	2.1807		1.1073	1.1062	1.5384	2.1593
H12	2.7065	3.5327	2.7435	2.5083	3.7517	3.1129	2.1742	3.0951	2.5438	2.5157	1.1073		1.7833	2.1565	3.0671
H13	2.6287	3.4289	3.4811	3.7448	4.3260	3.8107	2.1659	2.5400	2.4882	3.0938	1.1062	1.7833		2.1646	2.5105
C14	1.4467	2.6166	1.5306	2.1668	2.1856	2.1702	2.5311	2.7632	3.4939	2.8276	1.5384	2.1565	2.1646		1.1115
H15	2.0819	3.1531	2.1675	3.0829	2.5318	2.4890	2.7273	2.4919	3.7296	3.1333	2.1593	3.0671	2.5105	1.1115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.959	C1	C14	C11	109.879
C1	C14	H15	108.230	N2	C1	C14	179.062
C3	C14	C11	111.414	C3	C14	H15	109.219
H4	C3	H5	108.733	H4	C3	H6	108.826
H4	C3	C14	109.562	H5	C3	H6	108.614
H5	C3	C14	111.147	H6	C3	C14	109.912
C7	C11	H12	110.705	C7	C11	H13	110.112
C7	C11	C14	111.695	H8	C7	H9	108.025
H8	C7	H10	108.166	H8	C7	C11	110.567
H9	C7	H10	107.731	H9	C7	C11	110.821
H10	C7	C11	111.401	C11	C14	H15	108.063
H12	C11	H13	107.345	H12	C11	C14	108.083
H13	C11	C14	108.769

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

using model chemistry: LSDA/3-21G*

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	0.356
2	N	-0.447
3	C	-0.596
4	H	0.231
5	H	0.237
6	H	0.227
7	C	-0.634
8	H	0.216
9	H	0.227
10	H	0.219
11	C	-0.393
12	H	0.229
13	H	0.235
14	C	-0.372
15	H	0.266

	x	y	z	Total
	3.630	1.130	0.467	3.831
CHELPG
AIM
ESP

	x	y	z
x	9.648	0.382	0.274
y	0.382	7.220	0.106
z	0.274	0.106	6.382

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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