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	hartrees
Energy at 0K	-249.120617
Energy at 298.15K	-249.130458
Nuclear repulsion energy	221.184230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	2962	29.07
2	A	3241	2950	34.13
3	A	3232	2942	61.18
4	A	3221	2932	45.15
5	A	3201	2914	3.38
6	A	3182	2897	7.50
7	A	3176	2891	13.50
8	A	3169	2885	12.80
9	A	3160	2877	26.62
10	A	2574	2344	22.57
11	A	1628	1482	1.96
12	A	1625	1480	8.19
13	A	1617	1472	5.25
14	A	1612	1468	7.89
15	A	1607	1463	0.32
16	A	1545	1406	3.65
17	A	1543	1405	1.08
18	A	1511	1375	1.09
19	A	1469	1337	2.08
20	A	1436	1307	4.85
21	A	1395	1270	1.43
22	A	1289	1174	2.47
23	A	1229	1119	0.18
24	A	1210	1101	6.74
25	A	1108	1009	1.82
26	A	1067	972	0.20
27	A	1042	948	2.79
28	A	949	864	0.53
29	A	867	790	1.07
30	A	817	744	2.71
31	A	626	570	0.38
32	A	584	531	1.82
33	A	423	385	0.33
34	A	353	322	1.79
35	A	298	271	0.34
36	A	230	210	0.14
37	A	225	205	3.15
38	A	182	166	7.65
39	A	93	85	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	-0.313	0.111
N2	-2.560	-0.707	-0.083
C3	-0.063	1.649	-0.147
H4	-0.173	1.690	-1.224
H5	-0.837	2.261	0.296
H6	0.895	2.075	0.117
C7	2.312	-0.415	0.082
H8	2.455	-0.391	1.157
H9	2.979	-1.167	-0.322
H10	2.621	0.542	-0.318
C11	0.869	-0.751	-0.276
H12	0.741	-0.743	-1.353
H13	0.645	-1.758	0.054
C14	-0.160	0.204	0.353
H15	-0.026	0.197	1.429

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1276	2.4581	2.7588	2.6694	3.3966	3.8351	4.1125	4.6012	4.2512	2.4603	2.7287	2.6048	1.4758	2.0578
N2	1.1276		3.4335	3.5699	3.4524	4.4397	4.8836	5.1755	5.5630	5.3343	3.4339	3.5367	3.3754	2.6033	3.0863
C3	2.4581	3.4335		1.0830	1.0817	1.0808	3.1553	3.4936	4.1490	2.9083	2.5776	2.7969	3.4859	1.5324	2.1436
H4	2.7588	3.5699	1.0830		1.7535	1.7569	3.5095	4.1122	4.3492	3.1538	2.8185	2.6028	3.7677	2.1672	3.0481
H5	2.6694	3.4524	1.0817	1.7535		1.7510	4.1386	4.3148	5.1668	3.9104	3.5082	3.7726	4.2906	2.1663	2.4907
H6	3.3966	4.4397	1.0808	1.7569	1.7510		2.8654	3.0980	3.8788	2.3493	2.8529	3.1820	3.8416	2.1606	2.4686
C7	3.8351	4.8836	3.1553	3.5095	4.1386	2.8654		1.0848	1.0828	1.0824	1.5249	2.1530	2.1413	2.5634	2.7672
H8	4.1125	5.1755	3.4936	4.1122	4.3148	3.0980	1.0848		1.7501	1.7537	2.1679	3.0597	2.5223	2.8002	2.5643
H9	4.6012	5.5630	4.1490	4.3492	5.1668	3.8788	1.0828	1.7501		1.7459	2.1517	2.5005	2.4372	3.4916	3.7358
H10	4.2512	5.3343	2.9083	3.1538	3.9104	2.3493	1.0824	1.7537	1.7459		2.1781	2.5012	3.0552	2.8811	3.1904
C11	2.4603	3.4339	2.5776	2.8185	3.5082	2.8529	1.5249	2.1679	2.1517	2.1781		1.0846	1.0834	1.5382	2.1462
H12	2.7287	3.5367	2.7969	2.6028	3.7726	3.1820	2.1530	3.0597	2.5005	2.5012	1.0846		1.7376	2.1495	3.0352
H13	2.6048	3.3754	3.4859	3.7677	4.2906	3.8416	2.1413	2.5223	2.4372	3.0552	1.0834	1.7376		2.1420	2.4828
C14	1.4758	2.6033	1.5324	2.1672	2.1663	2.1606	2.5634	2.8002	3.4916	2.8811	1.5382	2.1495	2.1420		1.0844
H15	2.0578	3.0863	2.1436	3.0481	2.4907	2.4686	2.7672	2.5643	3.7358	3.1904	2.1462	3.0352	2.4828	1.0844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.583	C1	C14	C11	109.409
C1	C14	H15	105.969	N2	C1	C14	179.547
C3	C14	C11	114.160	C3	C14	H15	108.796
H4	C3	H5	108.200	H4	C3	H6	108.572
H4	C3	C14	110.743	H5	C3	H6	108.140
H5	C3	C14	110.750	H6	C3	C14	110.350
C7	C11	H12	110.048	C7	C11	H13	109.191
C7	C11	C14	113.622	H8	C7	H9	107.678
H8	C7	H10	108.035	H8	C7	C11	111.220
H9	C7	H10	107.480	H9	C7	C11	110.047
H10	C7	C11	112.199	C11	C14	H15	108.595
H12	C11	H13	106.546	H12	C11	C14	108.844
H13	C11	C14	108.334

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

using model chemistry: HF/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	0.238
2	N	-0.753
3	C	-0.950
4	H	0.291
5	H	0.278
6	H	0.285
7	C	-0.972
8	H	0.256
9	H	0.277
10	H	0.303
11	C	-0.476
12	H	0.242
13	H	0.285
14	C	0.376
15	H	0.322

	x	y	z	Total
	4.190	1.465	0.547	4.472
CHELPG
AIM
ESP

	x	y	z
x	10.852	0.410	0.195
y	0.410	8.742	0.081
z	0.195	0.081	7.708

<r²>	198.195
(<r²>)^1/2	14.078

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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