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	hartrees
Energy at 0K	-249.927914
Energy at 298.15K	-249.937424
HF Energy	-249.074039
Nuclear repulsion energy	219.923645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3031	14.57
2	A	3178	3020	16.18
3	A	3176	3018	30.41
4	A	3165	3007	25.90
5	A	3137	2981	7.05
6	A	3088	2935	11.62
7	A	3086	2933	23.13
8	A	3079	2926	4.16
9	A	3079	2926	11.55
10	A	2190	2081	0.16
11	A	1554	1477	3.21
12	A	1543	1466	18.57
13	A	1537	1461	10.92
14	A	1533	1457	7.14
15	A	1523	1447	0.32
16	A	1451	1379	6.55
17	A	1447	1375	8.09
18	A	1406	1337	0.66
19	A	1377	1308	0.78
20	A	1343	1276	0.86
21	A	1310	1245	0.53
22	A	1211	1151	1.77
23	A	1170	1112	0.16
24	A	1137	1081	5.87
25	A	1079	1025	1.34
26	A	1022	972	1.35
27	A	992	942	5.22
28	A	921	875	0.36
29	A	825	784	0.69
30	A	779	740	3.31
31	A	561	533	0.10
32	A	535	509	0.88
33	A	409	389	0.25
34	A	319	303	0.42
35	A	304	289	0.18
36	A	218	207	0.05
37	A	203	193	1.95
38	A	159	151	4.99
39	A	96	92	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.520	-0.285	0.133
N2	-2.601	-0.670	-0.111
C3	-0.014	1.633	-0.154
H4	-0.124	1.649	-1.241
H5	-0.778	2.281	0.279
H6	0.966	2.039	0.104
C7	2.302	-0.419	0.060
H8	2.469	-0.356	1.139
H9	2.974	-1.184	-0.337
H10	2.593	0.535	-0.385
C11	0.852	-0.779	-0.251
H12	0.689	-0.800	-1.335
H13	0.632	-1.785	0.120
C14	-0.156	0.201	0.374
H15	-0.004	0.207	1.462

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1733	2.4554	2.7529	2.6758	3.4027	3.8253	4.1141	4.6072	4.2261	2.4532	2.7020	2.6227	1.4677	2.0745
N2	1.1733		3.4636	3.5761	3.4910	4.4836	4.9129	5.2312	5.6037	5.3394	3.4579	3.5130	3.4278	2.6404	3.1600
C3	2.4554	3.4636		1.0929	1.0917	1.0912	3.1015	3.4338	4.1103	2.8383	2.5639	2.7938	3.4884	1.5330	2.1546
H4	2.7529	3.5761	1.0929		1.7713	1.7748	3.4435	4.0510	4.2947	3.0594	2.7977	2.5822	3.7703	2.1701	3.0657
H5	2.6758	3.4910	1.0917	1.7713		1.7686	4.1020	4.2704	5.1443	3.8542	3.5074	3.7749	4.3063	2.1739	2.5098
H6	3.4027	4.4836	1.0912	1.7748	1.7686		2.7980	3.0110	3.8227	2.2695	2.8419	3.1944	3.8377	2.1701	2.4774
C7	3.8253	4.9129	3.1015	3.4435	4.1020	2.7980		1.0940	1.0925	1.0919	1.5261	2.1660	2.1583	2.5546	2.7710
H8	4.1141	5.2312	3.4338	4.0510	4.2704	3.0110	1.0940		1.7658	1.7698	2.1738	3.0795	2.5400	2.7900	2.5570
H9	4.6072	5.6037	4.1103	4.2947	5.1443	3.8227	1.0925	1.7658		1.7610	2.1622	2.5230	2.4609	3.4958	3.7472
H10	4.2261	5.3394	2.8383	3.0594	3.8542	2.2695	1.0919	1.7698	1.7610		2.1852	2.5118	3.0792	2.8718	3.2040
C11	2.4532	3.4579	2.5639	2.7977	3.5074	2.8419	1.5261	2.1738	2.1622	2.1852		1.0958	1.0947	1.5384	2.1541
H12	2.7020	3.5130	2.7938	2.5822	3.7749	3.1944	2.1660	3.0795	2.5230	2.5118	1.0958		1.7580	2.1532	3.0521
H13	2.6227	3.4278	3.4884	3.7703	4.3063	3.8377	2.1583	2.5400	2.4609	3.0792	1.0947	1.7580		2.1508	2.4842
C14	1.4677	2.6404	1.5330	2.1701	2.1739	2.1701	2.5546	2.7900	3.4958	2.8718	1.5384	2.1532	2.1508		1.0978
H15	2.0745	3.1600	2.1546	3.0657	2.5098	2.4774	2.7710	2.5570	3.7472	3.2040	2.1541	3.0521	2.4842	1.0978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.800	C1	C14	C11	109.360
C1	C14	H15	107.034	N2	C1	C14	177.426
C3	C14	C11	113.181	C3	C14	H15	108.836
H4	C3	H5	108.353	H4	C3	H6	108.695
H4	C3	C14	110.338	H5	C3	H6	108.234
H5	C3	C14	110.712	H6	C3	C14	110.440
C7	C11	H12	110.323	C7	C11	H13	109.781
C7	C11	C14	112.940	H8	C7	H9	107.725
H8	C7	H10	108.127	H8	C7	C11	111.053
H9	C7	H10	107.449	H9	C7	C11	110.218
H10	C7	C11	112.094	C11	C14	H15	108.434
H12	C11	H13	106.748	H12	C11	C14	108.481
H13	C11	C14	108.357

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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