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	hartrees
Energy at 0K	-249.192566
Energy at 298.15K	-249.202244
Nuclear repulsion energy	220.251885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3033	14.47
2	A	3161	3024	14.14
3	A	3153	3017	34.24
4	A	3144	3008	21.26
5	A	3121	2986	1.26
6	A	3083	2949	6.08
7	A	3081	2948	19.26
8	A	3071	2938	1.75
9	A	3070	2937	11.40
10	A	2359	2257	4.87
11	A	1581	1513	6.67
12	A	1560	1492	13.17
13	A	1556	1489	16.87
14	A	1553	1485	6.47
15	A	1536	1469	2.18
16	A	1464	1400	9.31
17	A	1450	1387	10.83
18	A	1400	1339	0.42
19	A	1366	1307	0.60
20	A	1353	1294	0.36
21	A	1311	1254	0.07
22	A	1208	1155	2.30
23	A	1156	1106	0.43
24	A	1150	1100	11.87
25	A	1049	1004	1.27
26	A	1019	975	2.41
27	A	999	956	10.63
28	A	915	876	0.44
29	A	834	798	1.95
30	A	782	748	4.90
31	A	614	588	0.30
32	A	576	551	1.50
33	A	404	386	0.61
34	A	343	328	0.16
35	A	330	316	0.39
36	A	226	216	0.27
37	A	219	210	1.24
38	A	183	175	3.62
39	A	82	78	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.520	-0.286	0.123
N2	-2.599	-0.663	-0.093
C3	-0.013	1.630	-0.155
H4	-0.136	1.639	-1.241
H5	-0.763	2.287	0.291
H6	0.978	2.015	0.095
C7	2.301	-0.416	0.081
H8	2.433	-0.402	1.168
H9	2.991	-1.155	-0.336
H10	2.581	0.564	-0.315
C11	0.855	-0.775	-0.282
H12	0.713	-0.740	-1.368
H13	0.635	-1.795	0.048
C14	-0.164	0.189	0.375
H15	0.000	0.182	1.460

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1630	2.4536	2.7352	2.6872	3.3970	3.8241	4.0910	4.6173	4.2107	2.4586	2.7227	2.6321	1.4592	2.0787
N2	1.1630		3.4571	3.5617	3.4957	4.4729	4.9098	5.1945	5.6172	5.3276	3.4610	3.5496	3.4294	2.6221	3.1439
C3	2.4536	3.4571		1.0933	1.0925	1.0920	3.0977	3.4438	4.1002	2.8083	2.5598	2.7593	3.4917	1.5423	2.1687
H4	2.7352	3.5617	1.0933		1.7775	1.7793	3.4508	4.0701	4.2897	3.0644	2.7798	2.5288	3.7482	2.1709	3.0719
H5	2.6872	3.4957	1.0925	1.7775		1.7734	4.0918	4.2684	5.1320	3.8102	3.5104	3.7538	4.3218	2.1834	2.5259
H6	3.3970	4.4729	1.0920	1.7793	1.7734		2.7683	3.0189	3.7802	2.2006	2.8186	3.1306	3.8265	2.1721	2.4863
C7	3.8241	4.9098	3.0977	3.4508	4.0918	2.7683		1.0950	1.0935	1.0930	1.5338	2.1738	2.1634	2.5554	2.7491
H8	4.0910	5.1945	3.4438	4.0701	4.2684	3.0189	1.0950		1.7717	1.7755	2.1753	3.0824	2.5353	2.7791	2.5195
H9	4.6173	5.6172	4.1002	4.2897	5.1320	3.7802	1.0935	1.7717		1.7674	2.1705	2.5352	2.4719	3.5024	3.7367
H10	4.2107	5.3276	2.8083	3.0644	3.8102	2.2006	1.0930	1.7755	1.7674		2.1844	2.5093	3.0795	2.8545	3.1552
C11	2.4586	3.4610	2.5598	2.7798	3.5104	2.8186	1.5338	2.1753	2.1705	2.1844		1.0952	1.0947	1.5490	2.1642
H12	2.7227	3.5496	2.7593	2.5288	3.7538	3.1306	2.1738	3.0824	2.5352	2.5093	1.0952		1.7676	2.1605	3.0587
H13	2.6321	3.4294	3.4917	3.7482	4.3218	3.8265	2.1634	2.5353	2.4719	3.0795	1.0947	1.7676		2.1639	2.5116
C14	1.4592	2.6221	1.5423	2.1709	2.1834	2.1721	2.5554	2.7791	3.5024	2.8545	1.5490	2.1605	2.1639		1.0979
H15	2.0787	3.1439	2.1687	3.0719	2.5259	2.4863	2.7491	2.5195	3.7367	3.1552	2.1642	3.0587	2.5116	1.0979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.633	C1	C14	C11	109.595
C1	C14	H15	107.930	N2	C1	C14	179.274
C3	C14	C11	111.804	C3	C14	H15	109.293
H4	C3	H5	108.823	H4	C3	H6	109.021
H4	C3	C14	109.735	H5	C3	H6	108.552
H5	C3	C14	110.765	H6	C3	C14	109.908
C7	C11	H12	110.440	C7	C11	H13	109.651
C7	C11	C14	111.975	H8	C7	H9	108.109
H8	C7	H10	108.485	H8	C7	C11	110.574
H9	C7	H10	107.865	H9	C7	C11	110.280
H10	C7	C11	111.418	C11	C14	H15	108.499
H12	C11	H13	107.638	H12	C11	C14	108.363
H13	C11	C14	108.654

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

using model chemistry: B1B95/3-21G

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	0.388
2	N	-0.490
3	C	-0.568
4	H	0.224
5	H	0.230
6	H	0.222
7	C	-0.610
8	H	0.209
9	H	0.220
10	H	0.213
11	C	-0.387
12	H	0.227
13	H	0.233
14	C	-0.376
15	H	0.267

	x	y	z	Total
	3.651	1.185	0.468	3.867
CHELPG
AIM
ESP

	x	y	z
x	9.412	0.415	0.262
y	0.415	7.076	0.102
z	0.262	0.102	6.233

<r²>	197.529
(<r²>)^1/2	14.054

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

using model chemistry: B1B95/3-21G

States and conformations

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