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	hartrees
Energy at 0K	-250.628669
Energy at 298.15K	-250.638141
Nuclear repulsion energy	220.150644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3018	15.80
2	A	3176	3011	16.00
3	A	3164	3000	31.31
4	A	3156	2993	32.34
5	A	3126	2965	5.34
6	A	3093	2933	12.72
7	A	3085	2926	23.82
8	A	3079	2919	16.41
9	A	3066	2907	3.27
10	A	2392	2268	11.70
11	A	1544	1465	3.77
12	A	1537	1457	10.26
13	A	1533	1453	7.44
14	A	1527	1448	10.06
15	A	1517	1439	0.24
16	A	1447	1372	3.29
17	A	1441	1367	6.04
18	A	1405	1332	0.42
19	A	1368	1297	1.34
20	A	1339	1269	2.28
21	A	1302	1235	1.10
22	A	1204	1141	2.49
23	A	1161	1101	0.20
24	A	1133	1075	6.85
25	A	1071	1016	1.33
26	A	1015	962	1.43
27	A	988	937	5.97
28	A	917	870	0.37
29	A	825	782	0.60
30	A	777	737	3.91
31	A	574	545	0.11
32	A	546	517	1.24
33	A	400	379	0.31
34	A	328	311	0.74
35	A	286	271	0.10
36	A	225	213	0.12
37	A	208	198	2.38
38	A	164	156	5.63
39	A	87	82	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.520	-0.297	0.114
N2	-2.591	-0.689	-0.088
C3	-0.035	1.644	-0.149
H4	-0.146	1.683	-1.236
H5	-0.802	2.282	0.295
H6	0.942	2.052	0.115
C7	2.308	-0.420	0.077
H8	2.461	-0.385	1.161
H9	2.987	-1.176	-0.327
H10	2.612	0.545	-0.337
C11	0.865	-0.765	-0.269
H12	0.726	-0.769	-1.356
H13	0.638	-1.780	0.075
C14	-0.162	0.201	0.356
H15	-0.017	0.197	1.445

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1588	2.4572	2.7626	2.6833	3.4030	3.8299	4.1166	4.6126	4.2412	2.4599	2.7249	2.6187	1.4665	2.0671
N2	1.1588		3.4607	3.5952	3.4895	4.4768	4.9095	5.2129	5.6045	5.3539	3.4616	3.5520	3.4129	2.6253	3.1243
C3	2.4572	3.4607		1.0935	1.0923	1.0921	3.1307	3.4727	4.1371	2.8728	2.5742	2.8025	3.4962	1.5338	2.1524
H4	2.7626	3.5952	1.0935		1.7704	1.7738	3.4885	4.1008	4.3377	3.1164	2.8200	2.6050	3.7852	2.1756	3.0681
H5	2.6833	3.4895	1.0923	1.7704		1.7686	4.1259	4.3021	5.1676	3.8828	3.5190	3.7905	4.3156	2.1787	2.5072
H6	3.4030	4.4768	1.0921	1.7738	1.7686		2.8249	3.0559	3.8470	2.2947	2.8447	3.1888	3.8445	2.1691	2.4759
C7	3.8299	4.9095	3.1307	3.4885	4.1259	2.8249		1.0953	1.0935	1.0935	1.5237	2.1626	2.1533	2.5617	2.7673
H8	4.1166	5.2129	3.4727	4.1008	4.3021	3.0559	1.0953		1.7657	1.7696	2.1760	3.0806	2.5388	2.8047	2.5609
H9	4.6126	5.6045	4.1371	4.3377	5.1676	3.8470	1.0935	1.7657		1.7616	2.1623	2.5171	2.4580	3.5036	3.7482
H10	4.2412	5.3539	2.8728	3.1164	3.8828	2.2947	1.0935	1.7696	1.7616		2.1855	2.5146	3.0778	2.8800	3.1954
C11	2.4599	3.4616	2.5742	2.8200	3.5190	2.8447	1.5237	2.1760	2.1623	2.1855		1.0959	1.0949	1.5416	2.1539
H12	2.7249	3.5520	2.8025	2.6050	3.7905	3.1888	2.1626	3.0806	2.5171	2.5146	1.0959		1.7543	2.1580	3.0540
H13	2.6187	3.4129	3.4962	3.7852	4.3156	3.8445	2.1533	2.5388	2.4580	3.0778	1.0949	1.7543		2.1544	2.4927
C14	1.4665	2.6253	1.5338	2.1756	2.1787	2.1691	2.5617	2.8047	3.5036	2.8800	1.5416	2.1580	2.1544		1.0983
H15	2.0671	3.1243	2.1524	3.0681	2.5072	2.4759	2.7673	2.5609	3.7482	3.1954	2.1539	3.0540	2.4927	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.942	C1	C14	C11	109.696
C1	C14	H15	106.515	N2	C1	C14	179.449
C3	C14	C11	113.656	C3	C14	H15	108.586
H4	C3	H5	108.184	H4	C3	H6	108.502
H4	C3	C14	110.684	H5	C3	H6	108.122
H5	C3	C14	111.007	H6	C3	C14	110.252
C7	C11	H12	110.219	C7	C11	H13	109.542
C7	C11	C14	113.380	H8	C7	H9	107.553
H8	C7	H10	107.900	H8	C7	C11	111.324
H9	C7	H10	107.318	H9	C7	C11	110.340
H10	C7	C11	112.201	C11	C14	H15	108.177
H12	C11	H13	106.401	H12	C11	C14	108.634
H13	C11	C14	108.411

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

using model chemistry: mPW1PW91/6-31G*

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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Number	Element	Mulliken
1	C	0.367
2	N	-0.493
3	C	-0.520
4	H	0.192
5	H	0.198
6	H	0.188
7	C	-0.530
8	H	0.175
9	H	0.187
10	H	0.179
11	C	-0.318
12	H	0.186
13	H	0.192
14	C	-0.218
15	H	0.214

	x	y	z	Total
	3.863	1.298	0.499	4.105
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	198.333
(<r²>)^1/2	14.083

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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