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	hartrees
Energy at 0K	-250.730995
Energy at 298.15K	-250.740351
HF Energy	-250.730995
Nuclear repulsion energy	219.507867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3023	18.40
2	A	3127	3018	20.79
3	A	3115	3006	37.51
4	A	3108	3000	38.07
5	A	3080	2972	4.04
6	A	3048	2941	14.86
7	A	3042	2936	25.48
8	A	3035	2929	18.27
9	A	3023	2917	3.78
10	A	2326	2245	10.21
11	A	1522	1469	2.33
12	A	1516	1463	5.62
13	A	1511	1459	4.47
14	A	1505	1452	6.83
15	A	1495	1442	0.15
16	A	1419	1369	0.79
17	A	1411	1362	2.56
18	A	1373	1325	1.09
19	A	1341	1294	1.29
20	A	1312	1266	4.16
21	A	1280	1236	2.10
22	A	1185	1143	2.18
23	A	1131	1091	0.17
24	A	1112	1073	4.67
25	A	1040	1004	1.08
26	A	985	950	0.88
27	A	966	932	3.94
28	A	893	861	0.22
29	A	803	775	0.51
30	A	758	731	2.83
31	A	563	543	0.04
32	A	533	514	1.05
33	A	385	371	0.21
34	A	318	307	0.80
35	A	269	260	0.09
36	A	217	209	0.16
37	A	202	195	2.27
38	A	160	155	5.47
39	A	80	78	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.523	-0.297	0.119
N2	-2.593	-0.697	-0.089
C3	-0.038	1.652	-0.151
H4	-0.162	1.690	-1.237
H5	-0.800	2.291	0.304
H6	0.945	2.056	0.103
C7	2.315	-0.423	0.079
H8	2.465	-0.404	1.165
H9	2.993	-1.174	-0.337
H10	2.617	0.551	-0.320
C11	0.866	-0.766	-0.274
H12	0.729	-0.761	-1.362
H13	0.636	-1.782	0.065
C14	-0.163	0.203	0.359
H15	-0.014	0.200	1.447

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1604	2.4652	2.7644	2.6934	3.4104	3.8410	4.1248	4.6233	4.2492	2.4665	2.7356	2.6212	1.4689	2.0707
N2	1.1604		3.4704	3.5945	3.5060	4.4865	4.9187	5.2194	5.6117	5.3621	3.4644	3.5581	3.4100	2.6292	3.1325
C3	2.4652	3.4704		1.0941	1.0929	1.0930	3.1461	3.4968	4.1485	2.8800	2.5848	2.8070	3.5062	1.5415	2.1597
H4	2.7644	3.5945	1.0941		1.7726	1.7763	3.5126	4.1307	4.3555	3.1413	2.8319	2.6115	3.7934	2.1820	3.0742
H5	2.6934	3.5060	1.0929	1.7726		1.7720	4.1373	4.3200	5.1768	3.8849	3.5289	3.7982	4.3248	2.1835	2.5091
H6	3.4104	4.4865	1.0930	1.7763	1.7720		2.8325	3.0810	3.8497	2.2893	2.8484	3.1823	3.8504	2.1746	2.4850
C7	3.8410	4.9187	3.1461	3.5126	4.1373	2.8325		1.0960	1.0941	1.0944	1.5310	2.1697	2.1603	2.5715	2.7725
H8	4.1248	5.2194	3.4968	4.1307	4.3200	3.0810	1.0960		1.7687	1.7717	2.1818	3.0865	2.5403	2.8153	2.5677
H9	4.6233	5.6117	4.1485	4.3555	5.1768	3.8497	1.0941	1.7687		1.7650	2.1667	2.5189	2.4671	3.5130	3.7572
H10	4.2492	5.3621	2.8800	3.1413	3.8849	2.2893	1.0944	1.7717	1.7650		2.1915	2.5240	3.0842	2.8831	3.1892
C11	2.4665	3.4644	2.5848	2.8319	3.5289	2.8484	1.5310	2.1818	2.1667	2.1915		1.0963	1.0952	1.5488	2.1615
H12	2.7356	3.5581	2.8070	2.6115	3.7982	3.1823	2.1697	3.0865	2.5189	2.5240	1.0963		1.7570	2.1650	3.0608
H13	2.6212	3.4100	3.5062	3.7934	4.3248	3.8504	2.1603	2.5403	2.4671	3.0842	1.0952	1.7570		2.1595	2.5021
C14	1.4689	2.6292	1.5415	2.1820	2.1835	2.1746	2.5715	2.8153	3.5130	2.8831	1.5488	2.1650	2.1595		1.0984
H15	2.0707	3.1325	2.1597	3.0742	2.5091	2.4850	2.7725	2.5677	3.7572	3.1892	2.1615	3.0608	2.5021	1.0984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.930	C1	C14	C11	109.612
C1	C14	H15	106.634	N2	C1	C14	179.004
C3	C14	C11	113.524	C3	C14	H15	108.624
H4	C3	H5	108.295	H4	C3	H6	108.617
H4	C3	C14	110.620	H5	C3	H6	108.322
H5	C3	C14	110.814	H6	C3	C14	110.101
C7	C11	H12	110.252	C7	C11	H13	109.579
C7	C11	C14	113.221	H8	C7	H9	107.716
H8	C7	H10	107.962	H8	C7	C11	111.225
H9	C7	H10	107.505	H9	C7	C11	110.145
H10	C7	C11	112.109	C11	C14	H15	108.267
H12	C11	H13	106.595	H12	C11	C14	108.660
H13	C11	C14	108.300

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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