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	hartrees
Energy at 0K	-250.714056
Energy at 298.15K	-250.723494
Nuclear repulsion energy	219.608164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3025	16.72
2	A	3125	3016	17.21
3	A	3115	3006	33.18
4	A	3107	2998	31.54
5	A	3078	2970	5.19
6	A	3051	2945	11.87
7	A	3042	2936	26.16
8	A	3037	2931	11.13
9	A	3021	2915	3.31
10	A	2356	2273	10.12
11	A	1511	1458	2.28
12	A	1505	1453	6.61
13	A	1499	1447	4.78
14	A	1494	1441	7.18
15	A	1485	1433	0.19
16	A	1417	1367	1.25
17	A	1410	1360	3.38
18	A	1379	1331	0.68
19	A	1344	1297	1.45
20	A	1317	1271	4.22
21	A	1284	1239	1.60
22	A	1186	1145	2.19
23	A	1134	1094	0.14
24	A	1116	1077	4.85
25	A	1042	1006	1.11
26	A	991	956	0.68
27	A	973	939	4.31
28	A	896	864	0.21
29	A	811	782	0.59
30	A	765	738	2.74
31	A	571	551	0.14
32	A	541	522	1.14
33	A	394	381	0.21
34	A	328	317	0.94
35	A	277	267	0.16
36	A	221	213	0.24
37	A	208	201	2.32
38	A	166	160	5.73
39	A	84	81	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	-1.522	-0.304	0.115
N2	-2.588	-0.705	-0.084
C3	-0.049	1.655	-0.149
H4	-0.170	1.699	-1.235
H5	-0.816	2.287	0.305
H6	0.929	2.068	0.109
C7	2.319	-0.423	0.084
H8	2.464	-0.410	1.170
H9	2.998	-1.173	-0.331
H10	2.628	0.551	-0.307
C11	0.871	-0.759	-0.279
H12	0.740	-0.748	-1.368
H13	0.639	-1.778	0.049
C14	-0.166	0.203	0.354
H15	-0.015	0.198	1.442

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1560	2.4652	2.7684	2.6920	3.4107	3.8430	4.1243	4.6246	4.2581	2.4673	2.7412	2.6167	1.4674	2.0692
N2	1.1560		3.4670	3.5989	3.4989	4.4826	4.9177	5.2130	5.6109	5.3694	3.4643	3.5673	3.4029	2.6233	3.1242
C3	2.4652	3.4670		1.0940	1.0926	1.0922	3.1592	3.5097	4.1614	2.9003	2.5868	2.8078	3.5069	1.5415	2.1576
H4	2.7684	3.5989	1.0940		1.7707	1.7745	3.5268	4.1436	4.3707	3.1636	2.8354	2.6142	3.7937	2.1827	3.0731
H5	2.6920	3.4989	1.0926	1.7707		1.7698	4.1501	4.3337	5.1891	3.9056	3.5308	3.7989	4.3252	2.1844	2.5101
H6	3.4107	4.4826	1.0922	1.7745	1.7698		2.8528	3.1022	3.8704	2.3158	2.8543	3.1851	3.8574	2.1768	2.4834
C7	3.8430	4.9177	3.1592	3.5268	4.1501	2.8528		1.0958	1.0938	1.0938	1.5306	2.1692	2.1586	2.5762	2.7705
H8	4.1243	5.2130	3.5097	4.1436	4.3337	3.1022	1.0958		1.7670	1.7699	2.1818	3.0862	2.5413	2.8204	2.5664
H9	4.6246	5.6109	4.1614	4.3707	5.1891	3.8704	1.0938	1.7670		1.7630	2.1681	2.5205	2.4651	3.5171	3.7551
H10	4.2581	5.3694	2.9003	3.1636	3.9056	2.3158	1.0938	1.7699	1.7630		2.1919	2.5246	3.0830	2.8917	3.1889
C11	2.4673	3.4643	2.5868	2.8354	3.5308	2.8543	1.5306	2.1818	2.1681	2.1919		1.0963	1.0950	1.5488	2.1589
H12	2.7412	3.5673	2.8078	2.6142	3.7989	3.1851	2.1692	3.0862	2.5205	2.5246	1.0963		1.7542	2.1648	3.0589
H13	2.6167	3.4029	3.5069	3.7937	4.3252	3.8574	2.1586	2.5413	2.4651	3.0830	1.0950	1.7542		2.1592	2.5041
C14	1.4674	2.6233	1.5415	2.1827	2.1844	2.1768	2.5762	2.8204	3.5171	2.8917	1.5488	2.1648	2.1592		1.0985
H15	2.0692	3.1242	2.1576	3.0731	2.5101	2.4834	2.7705	2.5664	3.7551	3.1889	2.1589	3.0589	2.5041	1.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.009	C1	C14	C11	109.748
C1	C14	H15	106.617	N2	C1	C14	179.406
C3	C14	C11	113.667	C3	C14	H15	108.459
H4	C3	H5	108.147	H4	C3	H6	108.518
H4	C3	C14	110.676	H5	C3	H6	108.198
H5	C3	C14	110.897	H6	C3	C14	110.318
C7	C11	H12	110.238	C7	C11	H13	109.478
C7	C11	C14	113.562	H8	C7	H9	107.610
H8	C7	H10	107.868	H8	C7	C11	111.272
H9	C7	H10	107.394	H9	C7	C11	110.299
H10	C7	C11	112.201	C11	C14	H15	108.074
H12	C11	H13	106.363	H12	C11	C14	108.647
H13	C11	C14	108.284

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.264
2	N	-0.324
3	C	-0.390
4	H	0.136
5	H	0.139
6	H	0.128
7	C	-0.398
8	H	0.120
9	H	0.126
10	H	0.125
11	C	-0.167
12	H	0.117
13	H	0.121
14	C	-0.122
15	H	0.125

	x	y	z	Total
	3.817	1.308	0.482	4.064
CHELPG
AIM
ESP

	x	y	z
x	10.421	0.441	0.224
y	0.441	8.034	0.099
z	0.224	0.099	6.996

<r²>	199.485
(<r²>)^1/2	14.124

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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