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	hartrees
Energy at 0K	-249.872401
Energy at 298.15K	-249.881923
HF Energy	-249.029160
Nuclear repulsion energy	219.796343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3010	15.69
2	A	3196	3000	16.14
3	A	3190	2994	29.91
4	A	3181	2985	28.58
5	A	3150	2957	7.66
6	A	3115	2924	10.00
7	A	3109	2918	21.94
8	A	3104	2913	12.71
9	A	3097	2907	2.06
10	A	2441	2291	3.94
11	A	1571	1475	3.07
12	A	1566	1470	10.86
13	A	1559	1463	6.79
14	A	1555	1459	8.78
15	A	1548	1453	0.44
16	A	1479	1388	3.03
17	A	1476	1385	6.33
18	A	1438	1350	0.72
19	A	1402	1316	1.25
20	A	1364	1280	1.88
21	A	1331	1249	1.09
22	A	1233	1157	2.14
23	A	1187	1114	0.11
24	A	1155	1084	6.61
25	A	1090	1023	1.27
26	A	1035	971	0.72
27	A	1006	945	4.50
28	A	932	875	0.09
29	A	837	785	0.72
30	A	790	742	3.20
31	A	569	534	0.13
32	A	545	511	1.02
33	A	411	386	0.34
34	A	328	308	0.79
35	A	293	275	0.19
36	A	223	209	0.09
37	A	205	193	2.59
38	A	163	153	5.92
39	A	88	83	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.526	-0.295	0.117
N2	-2.597	-0.687	-0.091
C3	-0.030	1.645	-0.150
H4	-0.138	1.674	-1.239
H5	-0.803	2.282	0.289
H6	0.946	2.058	0.115
C7	2.312	-0.423	0.075
H8	2.458	-0.376	1.160
H9	2.986	-1.189	-0.320
H10	2.618	0.536	-0.351
C11	0.863	-0.767	-0.268
H12	0.720	-0.767	-1.355
H13	0.636	-1.781	0.078
C14	-0.157	0.203	0.361
H15	-0.012	0.199	1.449

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1598	2.4646	2.7644	2.6821	3.4130	3.8408	4.1190	4.6201	4.2523	2.4651	2.7269	2.6233	1.4770	2.0766
N2	1.1598		3.4691	3.5973	3.4900	4.4872	4.9198	5.2174	5.6104	5.3633	3.4657	3.5514	3.4174	2.6367	3.1375
C3	2.4646	3.4691		1.0942	1.0930	1.0924	3.1332	3.4629	4.1424	2.8779	2.5747	2.7992	3.4978	1.5357	2.1563
H4	2.7644	3.5973	1.0942		1.7734	1.7763	3.4824	4.0856	4.3358	3.1106	2.8106	2.5900	3.7772	2.1734	3.0685
H5	2.6821	3.4900	1.0930	1.7734		1.7712	4.1311	4.2957	5.1741	3.8932	3.5181	3.7840	4.3150	2.1782	2.5117
H6	3.4130	4.4872	1.0924	1.7763	1.7712		2.8333	3.0501	3.8599	2.3088	2.8522	3.1932	3.8520	2.1725	2.4806
C7	3.8408	4.9198	3.1332	3.4824	4.1311	2.8333		1.0955	1.0938	1.0934	1.5289	2.1679	2.1576	2.5636	2.7711
H8	4.1190	5.2174	3.4629	4.0856	4.2957	3.0501	1.0955		1.7691	1.7722	2.1765	3.0821	2.5430	2.7949	2.5526
H9	4.6201	5.6104	4.1424	4.3358	5.1741	3.8599	1.0938	1.7691		1.7647	2.1652	2.5265	2.4557	3.5041	3.7476
H10	4.2523	5.3633	2.8779	3.1106	3.8932	2.3088	1.0934	1.7722	1.7647		2.1875	2.5116	3.0794	2.8843	3.2050
C11	2.4651	3.4657	2.5747	2.8106	3.5181	2.8522	1.5289	2.1765	2.1652	2.1875		1.0965	1.0954	1.5414	2.1561
H12	2.7269	3.5514	2.7992	2.5900	3.7840	3.1932	2.1679	3.0821	2.5265	2.5116	1.0965		1.7576	2.1579	3.0557
H13	2.6233	3.4174	3.4978	3.7772	4.3150	3.8520	2.1576	2.5430	2.4557	3.0794	1.0954	1.7576		2.1550	2.4946
C14	1.4770	2.6367	1.5357	2.1734	2.1782	2.1725	2.5636	2.7949	3.5041	2.8843	1.5414	2.1579	2.1550		1.0979
H15	2.0766	3.1375	2.1563	3.0685	2.5117	2.4806	2.7711	2.5526	3.7476	3.2050	2.1561	3.0557	2.4946	1.0979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.771	C1	C14	C11	109.493
C1	C14	H15	106.573	N2	C1	C14	179.169
C3	C14	C11	113.593	C3	C14	H15	108.780
H4	C3	H5	108.346	H4	C3	H6	108.646
H4	C3	C14	110.336	H5	C3	H6	108.278
H5	C3	C14	110.790	H6	C3	C14	110.374
C7	C11	H12	110.238	C7	C11	H13	109.497
C7	C11	C14	113.225	H8	C7	H9	107.815
H8	C7	H10	108.119	H8	C7	C11	110.984
H9	C7	H10	107.578	H9	C7	C11	110.193
H10	C7	C11	111.993	C11	C14	H15	108.381
H12	C11	H13	106.609	H12	C11	C14	108.604
H13	C11	C14	108.438

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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