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	hartrees
Energy at 0K	-250.622847
Energy at 298.15K	-250.632269
Nuclear repulsion energy	220.906946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3026	16.30
2	A	3143	3017	18.44
3	A	3133	3008	32.98
4	A	3125	3000	36.43
5	A	3097	2974	3.80
6	A	3063	2941	12.37
7	A	3059	2937	24.89
8	A	3049	2928	16.19
9	A	3041	2919	2.55
10	A	2372	2277	11.59
11	A	1505	1445	2.69
12	A	1499	1439	11.29
13	A	1496	1436	7.50
14	A	1489	1430	11.67
15	A	1481	1422	0.62
16	A	1407	1351	3.84
17	A	1403	1347	6.58
18	A	1374	1319	0.47
19	A	1341	1287	1.14
20	A	1313	1261	1.86
21	A	1277	1226	0.83
22	A	1180	1133	2.32
23	A	1144	1099	0.21
24	A	1114	1069	4.99
25	A	1057	1015	1.46
26	A	999	959	1.93
27	A	970	931	5.32
28	A	905	869	0.42
29	A	811	779	0.49
30	A	766	735	3.59
31	A	572	549	0.05
32	A	540	519	1.11
33	A	391	376	0.28
34	A	320	307	0.74
35	A	277	266	0.13
36	A	214	206	0.22
37	A	203	195	2.07
38	A	163	156	5.33
39	A	83	80	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	-1.519	-0.290	0.114
N2	-2.584	-0.677	-0.092
C3	-0.023	1.636	-0.149
H4	-0.122	1.671	-1.235
H5	-0.787	2.280	0.285
H6	0.953	2.036	0.123
C7	2.298	-0.418	0.072
H8	2.452	-0.362	1.153
H9	2.977	-1.176	-0.319
H10	2.595	0.539	-0.359
C11	0.857	-0.772	-0.262
H12	0.711	-0.786	-1.345
H13	0.634	-1.780	0.094
C14	-0.164	0.198	0.358
H15	-0.024	0.194	1.444

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1519	2.4526	2.7596	2.6775	3.3945	3.8186	4.1044	4.6027	4.2226	2.4530	2.7107	2.6178	1.4604	2.0585
N2	1.1519		3.4513	3.5887	3.4805	4.4631	4.8912	5.1965	5.5881	5.3261	3.4464	3.5271	3.4064	2.6123	3.1098
C3	2.4526	3.4513		1.0911	1.0895	1.0894	3.1063	3.4362	4.1149	2.8454	2.5659	2.7992	3.4868	1.5307	2.1488
H4	2.7596	3.5887	1.0911		1.7666	1.7701	3.4539	4.0572	4.3072	3.0711	2.8064	2.5974	3.7748	2.1696	3.0611
H5	2.6775	3.4805	1.0895	1.7666		1.7646	4.1032	4.2686	5.1452	3.8571	3.5092	3.7818	4.3055	2.1742	2.5056
H6	3.3945	4.4631	1.0894	1.7701	1.7646		2.7985	3.0098	3.8220	2.2729	2.8361	3.1906	3.8299	2.1639	2.4692
C7	3.8186	4.8912	3.1063	3.4539	4.1032	2.7985		1.0928	1.0905	1.0908	1.5207	2.1591	2.1508	2.5533	2.7653
H8	4.1044	5.1965	3.4362	4.0572	4.2686	3.0098	1.0928		1.7617	1.7657	2.1704	3.0737	2.5370	2.7904	2.5539
H9	4.6027	5.5881	4.1149	4.3072	5.1452	3.8220	1.0905	1.7617		1.7577	2.1591	2.5179	2.4553	3.4944	3.7406
H10	4.2226	5.3261	2.8454	3.0711	3.8571	2.2729	1.0908	1.7657	1.7577		2.1791	2.5056	3.0709	2.8703	3.1981
C11	2.4530	3.4464	2.5659	2.8064	3.5092	2.8361	1.5207	2.1704	2.1591	2.1791		1.0934	1.0920	1.5383	2.1492
H12	2.7107	3.5271	2.7992	2.5974	3.7818	3.1906	2.1591	3.0737	2.5179	2.5056	1.0934		1.7506	2.1525	3.0467
H13	2.6178	3.4064	3.4868	3.7748	4.3055	3.8299	2.1508	2.5370	2.4553	3.0709	1.0920	1.7506		2.1491	2.4804
C14	1.4604	2.6123	1.5307	2.1696	2.1742	2.1639	2.5533	2.7904	3.4944	2.8703	1.5383	2.1525	2.1491		1.0958
H15	2.0585	3.1098	2.1488	3.0611	2.5056	2.4692	2.7653	2.5539	3.7406	3.1981	2.1492	3.0467	2.4804	1.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.139	C1	C14	C11	109.743
C1	C14	H15	106.400	N2	C1	C14	179.279
C3	C14	C11	113.449	C3	C14	H15	108.661
H4	C3	H5	108.224	H4	C3	H6	108.542
H4	C3	C14	110.572	H5	C3	H6	108.169
H5	C3	C14	111.036	H6	C3	C14	110.215
C7	C11	H12	110.299	C7	C11	H13	109.721
C7	C11	C14	113.168	H8	C7	H9	107.585
H8	C7	H10	107.921	H8	C7	C11	111.240
H9	C7	H10	107.368	H9	C7	C11	110.469
H10	C7	C11	112.063	C11	C14	H15	108.181
H12	C11	H13	106.456	H12	C11	C14	108.574
H13	C11	C14	108.383

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

using model chemistry: B1B95/6-311G**

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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Number	Element	Mulliken
1	C	0.109
2	N	-0.258
3	C	-0.308
4	H	0.141
5	H	0.146
6	H	0.136
7	C	-0.339
8	H	0.125
9	H	0.136
10	H	0.129
11	C	-0.254
12	H	0.147
13	H	0.152
14	C	-0.242
15	H	0.180

	x	y	z	Total
	3.863	1.270	0.508	4.098
CHELPG
AIM
ESP

	x	y	z
x	10.702	0.446	0.246
y	0.446	8.289	0.117
z	0.246	0.117	7.226

<r²>	197.343
(<r²>)^1/2	14.048

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

using model chemistry: B1B95/6-311G**

States and conformations

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