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	hartrees
Energy at 0K	-43.409249
Energy at 298.15K	-43.418528
Nuclear repulsion energy	119.134125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3048	33.22
2	A	3179	3044	45.40
3	A	3169	3034	76.15
4	A	3161	3027	54.51
5	A	3135	3002	6.30
6	A	3085	2954	24.68
7	A	3079	2948	13.80
8	A	3079	2948	20.74
9	A	3066	2935	33.25
10	A	2279	2182	14.68
11	A	1513	1449	8.39
12	A	1510	1445	14.10
13	A	1508	1444	12.66
14	A	1501	1437	16.46
15	A	1496	1433	1.61
16	A	1425	1364	13.89
17	A	1421	1361	9.90
18	A	1384	1325	1.02
19	A	1339	1282	1.10
20	A	1318	1262	0.32
21	A	1279	1225	0.15
22	A	1187	1137	2.57
23	A	1160	1110	0.51
24	A	1120	1072	10.38
25	A	1069	1024	2.34
26	A	1009	966	3.76
27	A	983	942	11.06
28	A	909	870	0.52
29	A	815	781	1.83
30	A	768	735	6.91
31	A	555	531	0.62
32	A	532	509	2.15
33	A	385	369	0.51
34	A	313	300	0.21
35	A	244	233	0.13
36	A	206	197	0.16
37	A	197	188	1.67
38	A	159	152	4.35
39	A	75	72	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-1.543	-0.288	0.122
N2	-2.646	-0.674	-0.096
C3	-0.010	1.652	-0.154
H4	-0.119	1.682	-1.249
H5	-0.771	2.312	0.287
H6	0.982	2.048	0.109
C7	2.331	-0.426	0.074
H8	2.483	-0.379	1.166
H9	3.020	-1.185	-0.327
H10	2.624	0.546	-0.352
C11	0.869	-0.786	-0.271
H12	0.725	-0.789	-1.364
H13	0.648	-1.807	0.081
C14	-0.158	0.197	0.371
H15	-0.004	0.195	1.465

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1890	2.4873	2.7907	2.7169	3.4396	3.8769	4.1599	4.6722	4.2765	2.4939	2.7578	2.6669	1.4889	2.0984
N2	1.1890		3.5159	3.6426	3.5466	4.5403	4.9864	5.2901	5.6940	5.4162	3.5211	3.6040	3.4884	2.6779	3.1890
C3	2.4873	3.5159		1.1011	1.1002	1.0999	3.1382	3.4754	4.1543	2.8637	2.5941	2.8219	3.5288	1.5532	2.1772
H4	2.7907	3.6426	1.1011		1.7834	1.7860	3.4927	4.1050	4.3506	3.1019	2.8332	2.6144	3.8126	2.1983	3.0965
H5	2.7169	3.5466	1.1002	1.7834		1.7818	4.1434	4.3134	5.1947	3.8805	3.5500	3.8190	4.3621	2.2038	2.5410
H6	3.4396	4.5403	1.0999	1.7860	1.7818		2.8183	3.0432	3.8471	2.2731	2.8622	3.2073	3.8700	2.1891	2.4987
C7	3.8769	4.9864	3.1382	3.4927	4.1434	2.8183		1.1033	1.1011	1.1015	1.5452	2.1863	2.1773	2.5827	2.7883
H8	4.1599	5.2901	3.4754	4.1050	4.3134	3.0432	1.1033		1.7801	1.7837	2.1990	3.1079	2.5657	2.8168	2.5701
H9	4.6722	5.6940	4.1543	4.3506	5.1947	3.8471	1.1011	1.7801		1.7764	2.1888	2.5492	2.4860	3.5352	3.7770
H10	4.2765	5.4162	2.8637	3.1019	3.8805	2.2731	1.1015	1.7837	1.7764		2.2058	2.5327	3.1038	2.8957	3.2150
C11	2.4939	3.5211	2.5941	2.8332	3.5500	2.8622	1.5452	2.1990	2.1888	2.2058		1.1026	1.1023	1.5601	2.1770
H12	2.7578	3.6040	2.8219	2.6144	3.8190	3.2073	2.1863	3.1079	2.5492	2.5327	1.1026		1.7697	2.1830	3.0830
H13	2.6669	3.4884	3.5288	3.8126	4.3621	3.8700	2.1773	2.5657	2.4860	3.1038	1.1023	1.7697		2.1800	2.5202
C14	1.4889	2.6779	1.5532	2.1983	2.2038	2.1891	2.5827	2.8168	3.5352	2.8957	1.5601	2.1830	2.1800		1.1039
H15	2.0984	3.1890	2.1772	3.0965	2.5410	2.4987	2.7883	2.5701	3.7770	3.2150	2.1770	3.0830	2.5202	1.1039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.679	C1	C14	C11	109.736
C1	C14	H15	107.119	N2	C1	C14	179.088
C3	C14	C11	112.867	C3	C14	H15	108.870
H4	C3	H5	108.230	H4	C3	H6	108.481
H4	C3	C14	110.683	H5	C3	H6	108.170
H5	C3	C14	111.163	H6	C3	C14	110.028
C7	C11	H12	110.194	C7	C11	H13	109.520
C7	C11	C14	112.549	H8	C7	H9	107.706
H8	C7	H10	108.001	H8	C7	C11	111.162
H9	C7	H10	107.511	H9	C7	C11	110.478
H10	C7	C11	111.810	C11	C14	H15	108.393
H12	C11	H13	106.760	H12	C11	C14	108.926
H13	C11	C14	108.714

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	0.402
3	C	-0.508
4	H	0.157
5	H	0.177
6	H	0.165
7	C	-0.400
8	H	0.129
9	H	0.179
10	H	0.131
11	C	-0.279
12	H	0.144
13	H	0.159
14	C	0.019
15	H	0.171

	x	y	z	Total
	4.093	1.318	0.560	4.336
CHELPG
AIM
ESP

	x	y	z
x	10.103	0.552	0.303
y	0.552	7.426	0.072
z	0.303	0.072	6.486

<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-)