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	hartrees
Energy at 0K	-248.946082
Energy at 298.15K	-248.955910
Nuclear repulsion energy	219.624306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	2984	43.78
2	A	3305	2974	55.55
3	A	3294	2964	90.15
4	A	3282	2953	62.07
5	A	3266	2939	4.09
6	A	3238	2914	9.26
7	A	3222	2900	12.53
8	A	3216	2894	40.22
9	A	3199	2879	46.85
10	A	2508	2257	22.21
11	A	1660	1494	3.43
12	A	1657	1491	15.43
13	A	1650	1485	10.82
14	A	1645	1481	11.88
15	A	1642	1478	0.54
16	A	1575	1418	7.30
17	A	1570	1413	6.49
18	A	1530	1377	2.34
19	A	1479	1331	1.59
20	A	1461	1315	1.40
21	A	1414	1273	0.23
22	A	1313	1181	2.71
23	A	1254	1129	0.68
24	A	1234	1111	12.94
25	A	1131	1018	2.72
26	A	1092	983	0.99
27	A	1069	962	6.59
28	A	965	868	1.33
29	A	888	799	2.43
30	A	830	747	4.03
31	A	628	565	0.43
32	A	589	530	2.91
33	A	427	384	0.79
34	A	356	321	0.71
35	A	299	269	0.36
36	A	226	204	1.79
37	A	222	200	0.20
38	A	187	168	5.81
39	A	91	82	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	-0.306	0.112
N2	-2.595	-0.703	-0.081
C3	-0.048	1.657	-0.149
H4	-0.159	1.698	-1.226
H5	-0.815	2.280	0.294
H6	0.915	2.073	0.114
C7	2.325	-0.422	0.086
H8	2.461	-0.401	1.163
H9	2.995	-1.174	-0.315
H10	2.636	0.536	-0.312
C11	0.872	-0.759	-0.283
H12	0.750	-0.741	-1.361
H13	0.650	-1.770	0.039
C14	-0.161	0.202	0.357
H15	-0.016	0.195	1.432

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1531	2.4727	2.7721	2.6885	3.4108	3.8568	4.1276	4.6275	4.2707	2.4763	2.7495	2.6270	1.4798	2.0696
N2	1.1531		3.4723	3.6066	3.4934	4.4789	4.9309	5.2153	5.6150	5.3801	3.4735	3.5819	3.4180	2.6329	3.1220
C3	2.4727	3.4723		1.0835	1.0826	1.0816	3.1639	3.4998	4.1598	2.9128	2.5889	2.8027	3.5021	1.5442	2.1529
H4	2.7721	3.6066	1.0835		1.7548	1.7574	3.5193	4.1196	4.3617	3.1610	2.8262	2.6058	3.7787	2.1776	3.0562
H5	2.6885	3.4934	1.0826	1.7548		1.7515	4.1478	4.3208	5.1785	3.9131	3.5236	3.7832	4.3141	2.1789	2.5057
H6	3.4108	4.4789	1.0816	1.7574	1.7515		2.8662	3.0996	3.8799	2.3457	2.8601	3.1810	3.8526	2.1719	2.4754
C7	3.8568	4.9309	3.1639	3.5193	4.1478	2.8662		1.0857	1.0840	1.0833	1.5367	2.1625	2.1505	2.5780	2.7696
H8	4.1276	5.2153	3.4998	4.1196	4.3208	3.0996	1.0857		1.7517	1.7560	2.1783	3.0682	2.5334	2.8088	2.5612
H9	4.6275	5.6150	4.1598	4.3617	5.1785	3.8799	1.0840	1.7517		1.7477	2.1635	2.5146	2.4457	3.5086	3.7405
H10	4.2707	5.3801	2.9128	3.1610	3.9131	2.3457	1.0833	1.7560	1.7477		2.1883	2.5072	3.0634	2.8951	3.1913
C11	2.4763	3.4735	2.5889	2.8262	3.5236	2.8601	1.5367	2.1783	2.1635	2.1883		1.0848	1.0839	1.5501	2.1542
H12	2.7495	3.5819	2.8027	2.6058	3.7832	3.1810	2.1625	3.0682	2.5146	2.5072	1.0848		1.7408	2.1615	3.0434
H13	2.6270	3.4180	3.5021	3.7787	4.3141	3.8526	2.1505	2.5334	2.4457	3.0634	1.0839	1.7408		2.1560	2.4987
C14	1.4798	2.6329	1.5442	2.1776	2.1789	2.1719	2.5780	2.8088	3.5086	2.8951	1.5501	2.1615	2.1560		1.0845
H15	2.0696	3.1220	2.1529	3.0562	2.5057	2.4754	2.7696	2.5612	3.7405	3.1913	2.1542	3.0434	2.4987	1.0845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.688	C1	C14	C11	109.606
C1	C14	H15	106.602	N2	C1	C14	179.816
C3	C14	C11	113.583	C3	C14	H15	108.705
H4	C3	H5	108.214	H4	C3	H6	108.523
H4	C3	C14	110.714	H5	C3	H6	108.055
H5	C3	C14	110.874	H6	C3	C14	110.371
C7	C11	H12	109.968	C7	C11	H13	109.071
C7	C11	C14	113.272	H8	C7	H9	107.680
H8	C7	H10	108.108	H8	C7	C11	111.171
H9	C7	H10	107.488	H9	C7	C11	110.094
H10	C7	C11	112.122	C11	C14	H15	108.408
H12	C11	H13	106.776	H12	C11	C14	108.958
H13	C11	C14	108.581

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

using model chemistry: HF/LANL2DZ

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	-0.160
2	N	-0.069
3	C	-0.559
4	H	0.182
5	H	0.197
6	H	0.190
7	C	-0.566
8	H	0.169
9	H	0.191
10	H	0.178
11	C	-0.268
12	H	0.170
13	H	0.183
14	C	-0.048
15	H	0.210

	x	y	z	Total
	4.215	1.450	0.558	4.492
CHELPG
AIM
ESP

	x	y	z
x	9.515	0.567	0.273
y	0.567	7.240	0.105
z	0.273	0.105	6.400

<r²>	201.001
(<r²>)^1/2	14.177

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

using model chemistry: HF/LANL2DZ

States and conformations

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