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	hartrees
Energy at 0K	-43.188665
Energy at 298.15K	-43.198056
HF Energy	-42.367632
Nuclear repulsion energy	119.820507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3034	18.57
2	A	3175	3025	21.80
3	A	3171	3021	40.79
4	A	3160	3011	33.54
5	A	3135	2987	7.97
6	A	3085	2939	13.90
7	A	3076	2930	13.92
8	A	3074	2929	14.80
9	A	3066	2921	21.00
10	A	2132	2031	0.18
11	A	1551	1478	2.57
12	A	1541	1468	15.46
13	A	1534	1462	9.49
14	A	1532	1459	5.86
15	A	1520	1448	0.18
16	A	1450	1382	5.18
17	A	1448	1379	4.90
18	A	1406	1340	0.35
19	A	1371	1307	1.09
20	A	1333	1270	1.62
21	A	1302	1241	1.46
22	A	1208	1151	1.77
23	A	1165	1110	0.28
24	A	1126	1073	5.10
25	A	1069	1019	1.65
26	A	1014	966	0.96
27	A	981	935	3.66
28	A	911	868	0.23
29	A	815	777	0.63
30	A	770	733	2.59
31	A	545	520	0.42
32	A	519	495	1.00
33	A	404	385	0.23
34	A	308	294	0.19
35	A	298	284	0.19
36	A	208	198	0.04
37	A	194	185	1.80
38	A	152	145	4.76
39	A	91	86	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.594	-0.325	0.128
N2	-2.683	-0.733	-0.110
C3	-0.098	1.622	-0.148
H4	-0.172	1.628	-1.241
H5	-0.893	2.255	0.257
H6	0.865	2.052	0.142
C7	2.258	-0.401	0.050
H8	2.420	-0.266	1.126
H9	2.939	-1.184	-0.298
H10	2.535	0.528	-0.458
C11	0.801	-0.798	-0.238
H12	0.625	-0.841	-1.321
H13	0.607	-1.802	0.159
C14	-0.224	0.180	0.386
H15	-0.086	0.186	1.476

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1872	2.4711	2.7768	2.6775	3.4201	3.8537	4.1367	4.6334	4.2568	2.4682	2.7002	2.6502	1.4831	2.0864
N2	1.1872		3.4973	3.6274	3.5031	4.5175	4.9551	5.2716	5.6435	5.3796	3.4867	3.5247	3.4695	2.6700	3.1792
C3	2.4711	3.4973		1.0954	1.0940	1.0935	3.1115	3.3955	4.1379	2.8681	2.5833	2.8225	3.5090	1.5430	2.1681
H4	2.7768	3.6274	1.0954		1.7764	1.7796	3.4183	3.9884	4.2983	3.0246	2.7993	2.5956	3.7851	2.1784	3.0771
H5	2.6775	3.5031	1.0940	1.7764		1.7730	4.1264	4.2535	5.1792	3.9046	3.5268	3.7925	4.3267	2.1848	2.5344
H6	3.4201	4.5175	1.0935	1.7796	1.7730		2.8225	2.9601	3.8693	2.3396	2.8763	3.2509	3.8625	2.1793	2.4833
C7	3.8537	4.9551	3.1115	3.4183	4.1264	2.8225		1.0966	1.0948	1.0941	1.5381	2.1770	2.1685	2.5708	2.8059
H8	4.1367	5.2716	3.3955	3.9884	4.2535	2.9601	1.0966		1.7718	1.7761	2.1834	3.0887	2.5655	2.7814	2.5704
H9	4.6334	5.6435	4.1379	4.2983	5.1792	3.8693	1.0948	1.7718		1.7666	2.1739	2.5532	2.4557	3.5116	3.7650
H10	4.2568	5.3796	2.8681	3.0246	3.9046	2.3396	1.0941	1.7761	1.7666		2.1943	2.5030	3.0865	2.9058	3.2755
C11	2.4682	3.4867	2.5833	2.7993	3.5268	2.8763	1.5381	2.1834	2.1739	2.1943		1.0976	1.0966	1.5477	2.1665
H12	2.7002	3.5247	2.8225	2.5956	3.7925	3.2509	2.1770	3.0887	2.5532	2.5030	1.0976		1.7645	2.1626	3.0635
H13	2.6502	3.4695	3.5090	3.7851	4.3267	3.8625	2.1685	2.5655	2.4557	3.0865	1.0966	1.7645		2.1605	2.4830
C14	1.4831	2.6700	1.5430	2.1784	2.1848	2.1793	2.5708	2.7814	3.5116	2.9058	1.5477	2.1626	2.1605		1.0990
H15	2.0864	3.1792	2.1681	3.0771	2.5344	2.4833	2.8059	2.5704	3.7650	3.2755	2.1665	3.0635	2.4830	1.0990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.479	C1	C14	C11	109.032
C1	C14	H15	106.866	N2	C1	C14	178.395
C3	C14	C11	113.406	C3	C14	H15	109.144
H4	C3	H5	108.464	H4	C3	H6	108.777
H4	C3	C14	110.155	H5	C3	H6	108.296
H5	C3	C14	110.750	H6	C3	C14	110.338
C7	C11	H12	110.255	C7	C11	H13	109.651
C7	C11	C14	112.843	H8	C7	H9	107.900
H8	C7	H10	108.335	H8	C7	C11	110.823
H9	C7	H10	107.616	H9	C7	C11	110.180
H10	C7	C11	111.846	C11	C14	H15	108.704
H12	C11	H13	107.060	H12	C11	C14	108.474
H13	C11	C14	108.371

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

using model chemistry: MP2/CEP-121G*

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: MP2/CEP-121G*

States and conformations

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