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	hartrees
Energy at 0K	-249.282293
Energy at 298.15K	-249.291596
Nuclear repulsion energy	220.852379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3056	5.20
2	A	3078	3044	8.57
3	A	3075	3041	7.96
4	A	3060	3026	19.38
5	A	3025	2992	3.78
6	A	2985	2953	10.05
7	A	2978	2945	21.42
8	A	2974	2941	5.96
9	A	2945	2912	2.95
10	A	2315	2290	12.46
11	A	1407	1392	4.92
12	A	1404	1388	10.02
13	A	1397	1381	9.79
14	A	1389	1373	14.36
15	A	1382	1366	2.74
16	A	1332	1317	4.24
17	A	1322	1308	9.33
18	A	1300	1286	2.59
19	A	1277	1263	1.90
20	A	1241	1227	1.08
21	A	1209	1196	0.97
22	A	1134	1122	2.26
23	A	1130	1117	0.38
24	A	1076	1064	1.82
25	A	1049	1037	3.28
26	A	978	968	5.64
27	A	924	914	6.51
28	A	894	884	1.74
29	A	798	789	0.35
30	A	747	739	6.04
31	A	554	548	0.09
32	A	532	526	0.96
33	A	386	382	0.45
34	A	321	317	0.28
35	A	277	274	0.11
36	A	222	220	0.26
37	A	198	196	1.68
38	A	155	153	4.23
39	A	84	83	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-1.511	-0.275	0.120
N2	-2.594	-0.658	-0.094
C3	0.002	1.620	-0.149
H4	-0.127	1.655	-1.251
H5	-0.745	2.299	0.305
H6	1.013	2.003	0.095
C7	2.277	-0.424	0.071
H8	2.438	-0.389	1.170
H9	2.981	-1.173	-0.344
H10	2.571	0.564	-0.340
C11	0.847	-0.775	-0.261
H12	0.690	-0.784	-1.363
H13	0.610	-1.802	0.091
C14	-0.158	0.196	0.358
H15	-0.007	0.188	1.464

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1682	2.4399	2.7429	2.6922	3.4003	3.7918	4.0885	4.6044	4.1926	2.4409	2.7030	2.6139	1.4522	2.0693
N2	1.1682		3.4540	3.5745	3.5102	4.4861	4.8796	5.1958	5.6042	5.3130	3.4473	3.5232	3.4073	2.6203	3.1358
C3	2.4399	3.4540		1.1101	1.1075	1.1083	3.0666	3.4222	4.0880	2.7838	2.5423	2.7799	3.4836	1.5202	2.1572
H4	2.7429	3.5745	1.1101		1.7945	1.7977	3.4424	4.0766	4.2983	3.0489	2.7990	2.5749	3.7807	2.1724	3.0887
H5	2.6922	3.5102	1.1075	1.7945		1.7951	4.0754	4.2556	5.1345	3.7977	3.5085	3.7885	4.3246	2.1847	2.5192
H6	3.4003	4.4861	1.1083	1.7977	1.7951		2.7373	2.9849	3.7624	2.1651	2.8061	3.1625	3.8263	2.1696	2.4921
C7	3.7918	4.8796	3.0666	3.4424	4.0754	2.7373		1.1114	1.1081	1.1099	1.5094	2.1692	2.1626	2.5293	2.7449
H8	4.0885	5.1958	3.4222	4.0766	4.2556	2.9849	1.1114		1.7896	1.7901	2.1749	3.1034	2.5503	2.7828	2.5300
H9	4.6044	5.6042	4.0880	4.2983	5.1345	3.7624	1.1081	1.7896		1.7849	2.1719	2.5370	2.4909	3.4955	3.7484
H10	4.1926	5.3130	2.7838	3.0489	3.7977	2.1651	1.1099	1.7901	1.7849		2.1841	2.5303	3.1027	2.8405	3.1688
C11	2.4409	3.4473	2.5423	2.7990	3.5085	2.8061	1.5094	2.1749	2.1719	2.1841		1.1132	1.1110	1.5285	2.1528
H12	2.7030	3.5232	2.7799	2.5749	3.7885	3.1625	2.1692	3.1034	2.5370	2.5303	1.1132		1.7767	2.1544	3.0701
H13	2.6139	3.4073	3.4836	3.7807	4.3246	3.8263	2.1626	2.5503	2.4909	3.1027	1.1110	1.7767		2.1566	2.4950
C14	1.4522	2.6203	1.5202	2.1724	2.1847	2.1696	2.5293	2.7828	3.4955	2.8405	1.5285	2.1544	2.1566		1.1167
H15	2.0693	3.1358	2.1572	3.0887	2.5192	2.4921	2.7449	2.5300	3.7484	3.1688	2.1528	3.0701	2.4950	1.1167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.320	C1	C14	C11	109.927
C1	C14	H15	106.593	N2	C1	C14	178.815
C3	C14	C11	113.005	C3	C14	H15	108.824
H4	C3	H5	108.043	H4	C3	H6	108.264
H4	C3	C14	110.394	H5	C3	H6	108.223
H5	C3	C14	111.529	H6	C3	C14	110.285
C7	C11	H12	110.700	C7	C11	H13	110.312
C7	C11	C14	112.729	H8	C7	H9	107.465
H8	C7	H10	107.396	H8	C7	C11	111.260
H9	C7	H10	107.169	H9	C7	C11	111.219
H10	C7	C11	112.090	C11	C14	H15	107.932
H12	C11	H13	106.038	H12	C11	C14	108.255
H13	C11	C14	108.552

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

using model chemistry: LSDA/cc-pVDZ

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	-0.089
2	N	-0.073
3	C	-0.110
4	H	0.083
5	H	0.086
6	H	0.071
7	C	-0.152
8	H	0.069
9	H	0.076
10	H	0.072
11	C	-0.101
12	H	0.070
13	H	0.073
14	C	-0.160
15	H	0.087

	x	y	z	Total
	3.730	1.180	0.488	3.943
CHELPG
AIM
ESP

	x	y	z
x	10.851	0.400	0.249
y	0.400	8.389	0.115
z	0.249	0.115	7.333

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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