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	hartrees
Energy at 0K	-250.362215
Energy at 298.15K	-250.371495
Nuclear repulsion energy	218.344163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3062	12.25
2	A	3072	3054	13.32
3	A	3062	3044	22.51
4	A	3053	3035	29.31
5	A	3019	3001	6.06
6	A	2986	2968	13.64
7	A	2977	2959	24.02
8	A	2973	2956	14.09
9	A	2948	2931	4.66
10	A	2267	2253	9.02
11	A	1431	1423	3.01
12	A	1427	1419	7.17
13	A	1421	1413	5.96
14	A	1414	1406	9.34
15	A	1407	1399	0.53
16	A	1348	1340	1.53
17	A	1341	1333	4.66
18	A	1315	1307	0.19
19	A	1289	1281	1.43
20	A	1257	1249	3.14
21	A	1226	1219	2.20
22	A	1137	1131	2.67
23	A	1107	1101	0.26
24	A	1073	1067	3.16
25	A	1031	1025	1.91
26	A	969	964	2.89
27	A	937	932	4.84
28	A	879	874	0.84
29	A	789	785	0.46
30	A	748	744	3.93
31	A	548	545	0.15
32	A	523	520	0.91
33	A	386	383	0.20
34	A	320	318	0.30
35	A	264	262	0.12
36	A	221	220	0.20
37	A	201	199	1.51
38	A	158	157	4.11
39	A	83	82	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.525	-0.299	0.118
N2	-2.610	-0.702	-0.086
C3	-0.040	1.657	-0.149
H4	-0.168	1.704	-1.249
H5	-0.809	2.305	0.314
H6	0.955	2.070	0.105
C7	2.323	-0.428	0.081
H8	2.475	-0.413	1.181
H9	3.012	-1.186	-0.340
H10	2.637	0.558	-0.316
C11	0.873	-0.764	-0.276
H12	0.735	-0.759	-1.379
H13	0.634	-1.794	0.061
C14	-0.162	0.205	0.353
H15	-0.014	0.197	1.458

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1750	2.4706	2.7784	2.7074	3.4301	3.8501	4.1411	4.6460	4.2715	2.4744	2.7495	2.6269	1.4717	2.0795
N2	1.1750		3.4893	3.6195	3.5276	4.5202	4.9428	5.2487	5.6486	5.4009	3.4885	3.5861	3.4258	2.6466	3.1511
C3	2.4706	3.4893		1.1086	1.1068	1.1069	3.1595	3.5186	4.1756	2.8985	2.5907	2.8201	3.5226	1.5420	2.1712
H4	2.7784	3.6195	1.1086		1.7934	1.7973	3.5378	4.1679	4.3919	3.1703	2.8493	2.6262	3.8199	2.1941	3.1015
H5	2.7074	3.5276	1.1068	1.7934		1.7919	4.1627	4.3501	5.2166	3.9142	3.5487	3.8259	4.3524	2.1977	2.5261
H6	3.4301	4.5202	1.1069	1.7973	1.7919		2.8481	3.1040	3.8771	2.3004	2.8609	3.2027	3.8777	2.1891	2.5056
C7	3.8501	4.9428	3.1595	3.5378	4.1627	2.8481		1.1103	1.1079	1.1086	1.5303	2.1824	2.1718	2.5786	2.7830
H8	4.1411	5.2487	3.5186	4.1679	4.3501	3.1040	1.1103		1.7886	1.7912	2.1940	3.1148	2.5595	2.8328	2.5781
H9	4.6460	5.6486	4.1756	4.3919	5.2166	3.8771	1.1079	1.7886		1.7841	2.1815	2.5393	2.4874	3.5345	3.7820
H10	4.2715	5.4009	2.8985	3.1703	3.9142	2.3004	1.1086	1.7912	1.7841		2.2048	2.5465	3.1122	2.8998	3.2098
C11	2.4744	3.4885	2.5907	2.8493	3.5487	2.8609	1.5303	2.1940	2.1815	2.2048		1.1114	1.1098	1.5511	2.1717
H12	2.7495	3.5861	2.8201	2.6262	3.8259	3.2027	2.1824	3.1148	2.5393	2.5465	1.1114		1.7761	2.1758	3.0857
H13	2.6269	3.4258	3.5226	3.8199	4.3524	3.8777	2.1718	2.5595	2.4874	3.1122	1.1098	1.7761		2.1709	2.5166
C14	1.4717	2.6466	1.5420	2.1941	2.1977	2.1891	2.5786	2.8328	3.5345	2.8998	1.5511	2.1758	2.1709		1.1144
H15	2.0795	3.1511	2.1712	3.1015	2.5261	2.5056	2.7830	2.5781	3.7820	3.2098	2.1717	3.0857	2.5166	1.1144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.110	C1	C14	C11	109.861
C1	C14	H15	106.227	N2	C1	C14	179.191
C3	C14	C11	113.769	C3	C14	H15	108.566
H4	C3	H5	108.095	H4	C3	H6	108.427
H4	C3	C14	110.679	H5	C3	H6	108.084
H5	C3	C14	111.072	H6	C3	C14	110.386
C7	C11	H12	110.402	C7	C11	H13	109.672
C7	C11	C14	113.616	H8	C7	H9	107.471
H8	C7	H10	107.658	H8	C7	C11	111.388
H9	C7	H10	107.203	H9	C7	C11	110.538
H10	C7	C11	112.354	C11	C14	H15	108.000
H12	C11	H13	106.184	H12	C11	C14	108.476
H13	C11	C14	108.199

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.041
2	N	-0.120
3	C	-0.005
4	H	0.049
5	H	0.050
6	H	0.040
7	C	-0.052
8	H	0.036
9	H	0.040
10	H	0.041
11	C	-0.032
12	H	0.036
13	H	0.039
14	C	-0.134
15	H	0.053

	x	y	z	Total
	3.660	1.232	0.457	3.889
CHELPG
AIM
ESP

	x	y	z
x	10.932	0.449	0.234
y	0.449	8.428	0.115
z	0.234	0.115	7.274

<r²>	201.147
(<r²>)^1/2	14.183

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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