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	hartrees
Energy at 0K	-43.477459
Energy at 298.15K	-43.486695
Nuclear repulsion energy	119.591515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3043	23.50
2	A	3176	3040	28.01
3	A	3166	3031	55.77
4	A	3158	3023	41.20
5	A	3137	3003	4.38
6	A	3093	2961	19.57
7	A	3088	2956	27.50
8	A	3086	2954	0.24
9	A	3076	2944	23.59
10	A	2358	2257	21.30
11	A	1500	1436	3.92
12	A	1495	1431	11.14
13	A	1493	1429	7.87
14	A	1487	1423	14.38
15	A	1478	1415	0.38
16	A	1408	1348	3.52
17	A	1403	1343	6.46
18	A	1369	1311	0.98
19	A	1332	1275	1.24
20	A	1300	1245	1.54
21	A	1262	1208	0.96
22	A	1168	1118	2.42
23	A	1146	1097	0.28
24	A	1100	1053	6.15
25	A	1056	1011	2.01
26	A	996	953	2.49
27	A	961	920	7.45
28	A	902	863	0.67
29	A	805	771	0.59
30	A	753	721	5.85
31	A	552	529	0.22
32	A	527	504	1.26
33	A	381	364	0.30
34	A	310	297	0.32
35	A	254	244	0.04
36	A	211	202	0.08
37	A	195	187	1.98
38	A	156	149	4.74
39	A	79	75	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.535	-0.289	0.121
N2	-2.627	-0.675	-0.100
C3	-0.018	1.645	-0.154
H4	-0.127	1.672	-1.249
H5	-0.785	2.300	0.286
H6	0.970	2.051	0.109
C7	2.323	-0.420	0.068
H8	2.483	-0.361	1.157
H9	3.009	-1.183	-0.331
H10	2.613	0.548	-0.371
C11	0.864	-0.785	-0.262
H12	0.712	-0.800	-1.353
H13	0.646	-1.801	0.104
C14	-0.155	0.198	0.373
H15	-0.015	0.197	1.467

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1792	2.4731	2.7754	2.6999	3.4274	3.8600	4.1495	4.6525	4.2594	2.4792	2.7357	2.6536	1.4849	2.0867
N2	1.1792		3.4917	3.6161	3.5199	4.5178	4.9588	5.2712	5.6628	5.3869	3.4962	3.5684	3.4668	2.6640	3.1676
C3	2.4731	3.4917		1.1009	1.0999	1.1000	3.1295	3.4638	4.1465	2.8589	2.5873	2.8202	3.5187	1.5456	2.1730
H4	2.7754	3.6161	1.1009		1.7837	1.7862	3.4804	4.0909	4.3394	3.0892	2.8270	2.6132	3.8061	2.1912	3.0920
H5	2.6999	3.5199	1.0999	1.7837		1.7820	4.1357	4.3033	5.1869	3.8791	3.5402	3.8130	4.3468	2.1956	2.5313
H6	3.4274	4.5178	1.1000	1.7862	1.7820		2.8167	3.0335	3.8476	2.2773	2.8611	3.2141	3.8646	2.1830	2.5000
C7	3.8600	4.9588	3.1295	3.4804	4.1357	2.8167		1.1029	1.1008	1.1012	1.5393	2.1812	2.1722	2.5716	2.7936
H8	4.1495	5.2712	3.4638	4.0909	4.3033	3.0335	1.1029		1.7796	1.7827	2.1941	3.1034	2.5606	2.8080	2.5783
H9	4.6525	5.6628	4.1465	4.3394	5.1869	3.8476	1.1008	1.7796		1.7759	2.1824	2.5428	2.4802	3.5228	3.7789
H10	4.2594	5.3869	2.8589	3.0892	3.8791	2.2773	1.1012	1.7827	1.7759		2.2009	2.5285	3.0994	2.8867	3.2258
C11	2.4792	3.4962	2.5873	2.8270	3.5402	2.8611	1.5393	2.1941	2.1824	2.2009		1.1019	1.1015	1.5514	2.1737
H12	2.7357	3.5684	2.8202	2.6132	3.8130	3.2141	2.1812	3.1034	2.5428	2.5285	1.1019		1.7683	2.1742	3.0782
H13	2.6536	3.4668	3.5187	3.8061	4.3468	3.8646	2.1722	2.5606	2.4802	3.0994	1.1015	1.7683		2.1702	2.5073
C14	1.4849	2.6640	1.5456	2.1912	2.1956	2.1830	2.5716	2.8080	3.5228	2.8867	1.5514	2.1742	2.1702		1.1028
H15	2.0867	3.1676	2.1730	3.0920	2.5313	2.5000	2.7936	2.5783	3.7789	3.2258	2.1737	3.0782	2.5073	1.1028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.368	C1	C14	C11	109.459
C1	C14	H15	106.556	N2	C1	C14	178.930
C3	C14	C11	113.322	C3	C14	H15	109.122
H4	C3	H5	108.285	H4	C3	H6	108.506
H4	C3	C14	110.653	H5	C3	H6	108.196
H5	C3	C14	111.058	H6	C3	C14	110.059
C7	C11	H12	110.253	C7	C11	H13	109.569
C7	C11	C14	112.617	H8	C7	H9	107.716
H8	C7	H10	107.965	H8	C7	C11	111.210
H9	C7	H10	107.512	H9	C7	C11	110.407
H10	C7	C11	111.857	C11	C14	H15	108.789
H12	C11	H13	106.746	H12	C11	C14	108.880
H13	C11	C14	108.590

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

using model chemistry: B1B95/CEP-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	-0.647
2	N	0.383
3	C	-0.528
4	H	0.161
5	H	0.184
6	H	0.171
7	C	-0.400
8	H	0.132
9	H	0.188
10	H	0.134
11	C	-0.303
12	H	0.149
13	H	0.164
14	C	0.047
15	H	0.164

	x	y	z	Total
	3.975	1.282	0.547	4.212
CHELPG
AIM
ESP

	x	y	z
x	10.362	0.520	0.285
y	0.520	7.680	0.070
z	0.285	0.070	6.631

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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