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	hartrees
Energy at 0K	-250.700081
Energy at 298.15K	-250.709619
HF Energy	-250.700081
Nuclear repulsion energy	220.893644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3019	15.35
2	A	3147	3008	18.26
3	A	3141	3002	31.46
4	A	3131	2993	33.21
5	A	3108	2971	3.19
6	A	3071	2936	13.26
7	A	3069	2934	21.70
8	A	3060	2925	1.43
9	A	3057	2922	17.83
10	A	2390	2285	13.11
11	A	1523	1456	3.48
12	A	1510	1444	9.39
13	A	1507	1441	9.82
14	A	1501	1435	8.23
15	A	1489	1423	0.72
16	A	1430	1367	3.26
17	A	1420	1357	6.37
18	A	1399	1337	0.69
19	A	1353	1294	0.90
20	A	1336	1277	2.75
21	A	1295	1238	0.23
22	A	1193	1140	2.20
23	A	1152	1102	0.30
24	A	1129	1080	5.46
25	A	1059	1012	1.52
26	A	1006	962	1.36
27	A	981	938	4.50
28	A	907	867	0.25
29	A	821	785	0.59
30	A	769	735	3.07
31	A	576	550	0.07
32	A	546	522	1.03
33	A	403	386	0.21
34	A	327	313	0.67
35	A	290	278	0.13
36	A	226	216	0.63
37	A	204	195	1.95
38	A	167	159	5.81
39	A	93	89	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	-0.292	0.122
N2	-2.571	-0.696	-0.094
C3	-0.037	1.644	-0.151
H4	-0.151	1.677	-1.234
H5	-0.801	2.282	0.292
H6	0.937	2.052	0.109
C7	2.302	-0.421	0.075
H8	2.450	-0.380	1.156
H9	2.977	-1.178	-0.324
H10	2.603	0.538	-0.343
C11	0.858	-0.765	-0.267
H12	0.717	-0.767	-1.350
H13	0.634	-1.775	0.078
C14	-0.161	0.204	0.359
H15	-0.018	0.201	1.443

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1475	2.4534	2.7545	2.6774	3.3958	3.8235	4.1022	4.6040	4.2306	2.4552	2.7197	2.6146	1.4650	2.0599
N2	1.1475		3.4500	3.5765	3.4859	4.4618	4.8837	5.1836	5.5735	5.3253	3.4346	3.5214	3.3858	2.6122	3.1124
C3	2.4534	3.4500		1.0899	1.0884	1.0880	3.1285	3.4624	4.1322	2.8688	2.5728	2.7972	3.4917	1.5327	2.1504
H4	2.7545	3.5765	1.0899		1.7650	1.7686	3.4828	4.0870	4.3309	3.1099	2.8133	2.5964	3.7749	2.1698	3.0602
H5	2.6774	3.4859	1.0884	1.7650		1.7626	4.1204	4.2891	5.1587	3.8764	3.5137	3.7810	4.3079	2.1748	2.5039
H6	3.3958	4.4618	1.0880	1.7686	1.7626		2.8252	3.0496	3.8442	2.2958	2.8435	3.1824	3.8394	2.1648	2.4743
C7	3.8235	4.8837	3.1285	3.4828	4.1204	2.8252		1.0914	1.0892	1.0894	1.5228	2.1589	2.1482	2.5571	2.7639
H8	4.1022	5.1836	3.4624	4.0870	4.2891	3.0496	1.0914		1.7612	1.7647	2.1692	3.0707	2.5308	2.7915	2.5511
H9	4.6040	5.5735	4.1322	4.3309	5.1587	3.8442	1.0892	1.7612		1.7562	2.1589	2.5151	2.4510	3.4961	3.7401
H10	4.2306	5.3253	2.8688	3.1099	3.8764	2.2958	1.0894	1.7647	1.7562		2.1790	2.5046	3.0669	2.8717	3.1897
C11	2.4552	3.4346	2.5728	2.8133	3.5137	2.8435	1.5228	2.1692	2.1589	2.1790		1.0920	1.0906	1.5400	2.1509
H12	2.7197	3.5214	2.7972	2.5964	3.7810	3.1824	2.1589	3.0707	2.5151	2.5046	1.0920		1.7496	2.1538	3.0466
H13	2.6146	3.3858	3.4917	3.7749	4.3079	3.8394	2.1482	2.5308	2.4510	3.0669	1.0906	1.7496		2.1512	2.4884
C14	1.4650	2.6122	1.5327	2.1698	2.1748	2.1648	2.5571	2.7915	3.4961	2.8717	1.5400	2.1538	2.1512		1.0934
H15	2.0599	3.1124	2.1504	3.0602	2.5039	2.4743	2.7639	2.5511	3.7401	3.1897	2.1509	3.0466	2.4884	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.833	C1	C14	C11	109.557
C1	C14	H15	106.342	N2	C1	C14	178.224
C3	C14	C11	113.716	C3	C14	H15	108.783
H4	C3	H5	108.247	H4	C3	H6	108.601
H4	C3	C14	110.511	H5	C3	H6	108.170
H5	C3	C14	110.999	H6	C3	C14	110.233
C7	C11	H12	110.219	C7	C11	H13	109.458
C7	C11	C14	113.211	H8	C7	H9	107.732
H8	C7	H10	108.036	H8	C7	C11	111.074
H9	C7	H10	107.441	H9	C7	C11	110.389
H10	C7	C11	111.994	C11	C14	H15	108.333
H12	C11	H13	106.570	H12	C11	C14	108.637
H13	C11	C14	108.517

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.119
2	N	-0.074
3	C	-0.273
4	H	0.103
5	H	0.111
6	H	0.102
7	C	-0.292
8	H	0.091
9	H	0.104
10	H	0.095
11	C	-0.154
12	H	0.107
13	H	0.110
14	C	-0.041
15	H	0.129

	x	y	z	Total
	3.968	1.310	0.532	4.212
CHELPG
AIM
ESP

	x	y	z
x	11.081	0.430	0.232
y	0.430	8.731	0.103
z	0.232	0.103	7.648

<r²>	197.464
(<r²>)^1/2	14.052

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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