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	hartrees
Energy at 0K	-42.237596
Energy at 298.15K	-42.247374
Nuclear repulsion energy	119.674284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3320	2993	61.71
2	A	3313	2986	88.88
3	A	3301	2976	124.08
4	A	3288	2964	78.89
5	A	3273	2951	4.65
6	A	3254	2933	8.55
7	A	3231	2913	17.00
8	A	3224	2906	46.51
9	A	3207	2891	54.35
10	A	2492	2246	20.43
11	A	1648	1486	2.45
12	A	1646	1483	12.92
13	A	1637	1476	9.73
14	A	1633	1472	11.96
15	A	1630	1469	0.37
16	A	1568	1413	5.03
17	A	1563	1409	3.69
18	A	1524	1374	2.81
19	A	1475	1330	1.91
20	A	1452	1309	3.11
21	A	1405	1266	0.48
22	A	1303	1175	2.81
23	A	1251	1128	0.65
24	A	1226	1105	11.81
25	A	1128	1017	2.49
26	A	1086	979	0.77
27	A	1064	959	6.46
28	A	962	867	2.06
29	A	880	793	2.46
30	A	825	744	4.27
31	A	614	553	0.66
32	A	577	520	3.26
33	A	422	380	0.78
34	A	350	315	0.82
35	A	295	266	0.37
36	A	223	201	0.89
37	A	219	197	1.41
38	A	183	165	6.19
39	A	90	81	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-1.600	-0.359	0.121
N2	-2.666	-0.776	-0.078
C3	-0.148	1.641	-0.145
H4	-0.267	1.677	-1.227
H5	-0.929	2.251	0.304
H6	0.813	2.079	0.113
C7	2.279	-0.401	0.085
H8	2.415	-0.384	1.168
H9	2.967	-1.140	-0.324
H10	2.572	0.572	-0.308
C11	0.825	-0.765	-0.288
H12	0.699	-0.740	-1.370
H13	0.621	-1.786	0.030
C14	-0.226	0.178	0.366
H15	-0.078	0.172	1.445

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1625	2.4853	2.7820	2.7012	3.4300	3.8793	4.1490	4.6541	4.2956	2.4917	2.7663	2.6409	1.4949	2.0857
N2	1.1625		3.4907	3.6185	3.5107	4.5046	4.9627	5.2468	5.6506	5.4138	3.4975	3.6052	3.4407	2.6573	3.1493
C3	2.4853	3.4907		1.0891	1.0880	1.0873	3.1802	3.5201	4.1797	2.9272	2.5989	2.8084	3.5166	1.5511	2.1657
H4	2.7820	3.6185	1.0891		1.7639	1.7667	3.5387	4.1441	4.3831	3.1819	2.8349	2.6069	3.7899	2.1877	3.0725
H5	2.7012	3.5107	1.0880	1.7639		1.7610	4.1682	4.3440	5.2032	3.9308	3.5386	3.7947	4.3332	2.1893	2.5198
H6	3.4300	4.5046	1.0873	1.7667	1.7610		2.8810	3.1216	3.8978	2.3542	2.8719	3.1871	3.8709	2.1810	2.4913
C7	3.8793	4.9627	3.1802	3.5387	4.1682	2.8810		1.0915	1.0893	1.0892	1.5452	2.1749	2.1619	2.5872	2.7809
H8	4.1490	5.2468	3.5201	4.1441	4.3440	3.1216	1.0915		1.7613	1.7653	2.1896	3.0845	2.5460	2.8171	2.5690
H9	4.6541	5.6506	4.1797	4.3831	5.2032	3.8978	1.0893	1.7613		1.7571	2.1752	2.5297	2.4592	3.5232	3.7577
H10	4.2956	5.4138	2.9272	3.1819	3.9308	2.3542	1.0892	1.7653	1.7571		2.2000	2.5212	3.0794	2.9053	3.2023
C11	2.4917	3.4975	2.5989	2.8349	3.5386	2.8719	1.5452	2.1896	2.1752	2.2000		1.0899	1.0891	1.5566	2.1667
H12	2.7663	3.6052	2.8084	2.6069	3.7947	3.1871	2.1749	3.0845	2.5297	2.5212	1.0899		1.7499	2.1716	3.0594
H13	2.6409	3.4407	3.5166	3.7899	4.3332	3.8709	2.1619	2.5460	2.4592	3.0794	1.0891	1.7499		2.1659	2.5146
C14	1.4949	2.6573	1.5511	2.1877	2.1893	2.1810	2.5872	2.8171	3.5232	2.9053	1.5566	2.1716	2.1659		1.0888
H15	2.0857	3.1493	2.1657	3.0725	2.5198	2.4913	2.7809	2.5690	3.7577	3.2023	2.1667	3.0594	2.5146	1.0888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.350	C1	C14	C11	109.471
C1	C14	H15	106.604	N2	C1	C14	179.580
C3	C14	C11	113.501	C3	C14	H15	108.990
H4	C3	H5	108.238	H4	C3	H6	108.541
H4	C3	C14	110.699	H5	C3	H6	108.103
H5	C3	C14	110.896	H6	C3	C14	110.278
C7	C11	H12	110.049	C7	C11	H13	109.079
C7	C11	C14	113.046	H8	C7	H9	107.727
H8	C7	H10	108.096	H8	C7	C11	111.117
H9	C7	H10	107.526	H9	C7	C11	110.107
H10	C7	C11	112.096	C11	C14	H15	108.692
H12	C11	H13	106.852	H12	C11	C14	109.006
H13	C11	C14	108.610

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

using model chemistry: HF/CEP-31G

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	-0.621
2	N	0.347
3	C	-0.390
4	H	0.118
5	H	0.142
6	H	0.132
7	C	-0.304
8	H	0.094
9	H	0.143
10	H	0.096
11	C	-0.174
12	H	0.099
13	H	0.117
14	C	0.072
15	H	0.130

	x	y	z	Total
	4.287	1.567	0.571	4.600
CHELPG
AIM
ESP

	x	y	z
x	9.569	0.601	0.278
y	0.601	7.227	0.076
z	0.278	0.076	6.340

<r²>	163.155
(<r²>)^1/2	12.773

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

using model chemistry: HF/CEP-31G

States and conformations

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