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	hartrees
Energy at 0K	-250.704124
Energy at 298.15K	-250.713563
Nuclear repulsion energy	218.981062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3038	16.46
2	A	3123	3030	17.27
3	A	3113	3019	33.12
4	A	3104	3011	33.49
5	A	3075	2982	6.20
6	A	3046	2954	12.70
7	A	3038	2946	22.97
8	A	3032	2941	18.55
9	A	3019	2929	3.57
10	A	2352	2281	9.48
11	A	1481	1437	2.92
12	A	1478	1434	6.26
13	A	1471	1427	5.37
14	A	1465	1421	8.27
15	A	1459	1415	0.62
16	A	1401	1359	0.97
17	A	1396	1354	3.75
18	A	1368	1327	0.44
19	A	1337	1297	1.59
20	A	1307	1267	4.19
21	A	1273	1235	2.02
22	A	1177	1141	2.67
23	A	1136	1102	0.19
24	A	1109	1076	4.41
25	A	1047	1016	1.61
26	A	992	963	1.26
27	A	970	941	4.47
28	A	897	870	0.18
29	A	811	787	0.66
30	A	768	745	3.01
31	A	565	548	0.09
32	A	536	520	1.00
33	A	396	384	0.21
34	A	328	319	0.52
35	A	274	266	0.15
36	A	225	218	0.19
37	A	208	201	1.81
38	A	164	159	4.75
39	A	86	83	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.525	-0.304	0.116
N2	-2.598	-0.704	-0.085
C3	-0.047	1.656	-0.148
H4	-0.173	1.703	-1.242
H5	-0.817	2.294	0.312
H6	0.938	2.073	0.107
C7	2.322	-0.424	0.082
H8	2.472	-0.409	1.175
H9	3.006	-1.180	-0.336
H10	2.635	0.555	-0.314
C11	0.873	-0.760	-0.277
H12	0.740	-0.754	-1.372
H13	0.640	-1.784	0.059
C14	-0.163	0.204	0.353
H15	-0.017	0.197	1.449

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1621	2.4692	2.7746	2.6997	3.4232	3.8498	4.1369	4.6373	4.2698	2.4729	2.7472	2.6229	1.4735	2.0743
N2	1.1621		3.4757	3.6071	3.5094	4.5001	4.9310	5.2326	5.6296	5.3871	3.4768	3.5774	3.4156	2.6355	3.1342
C3	2.4692	3.4757		1.1017	1.1000	1.0997	3.1620	3.5164	4.1715	2.9045	2.5888	2.8159	3.5140	1.5406	2.1637
H4	2.7746	3.6071	1.1017		1.7825	1.7859	3.5360	4.1590	4.3856	3.1723	2.8443	2.6242	3.8086	2.1883	3.0873
H5	2.6997	3.5094	1.1000	1.7825		1.7804	4.1589	4.3440	5.2057	3.9155	3.5394	3.8144	4.3372	2.1901	2.5157
H6	3.4232	4.5001	1.0997	1.7859	1.7804		2.8558	3.1076	3.8800	2.3158	2.8596	3.1972	3.8687	2.1829	2.4968
C7	3.8498	4.9310	3.1620	3.5360	4.1589	2.8558		1.1034	1.1012	1.1014	1.5301	2.1748	2.1634	2.5777	2.7803
H8	4.1369	5.2326	3.5164	4.1590	4.3440	3.1076	1.1034		1.7782	1.7809	2.1879	3.1001	2.5485	2.8276	2.5771
H9	4.6373	5.6296	4.1715	4.3856	5.2057	3.8800	1.1012	1.7782		1.7739	2.1745	2.5282	2.4740	3.5257	3.7714
H10	4.2698	5.3871	2.9045	3.1723	3.9155	2.3158	1.1014	1.7809	1.7739		2.1986	2.5354	3.0967	2.8974	3.2048
C11	2.4729	3.4768	2.5888	2.8443	3.5394	2.8596	1.5301	2.1879	2.1745	2.1986		1.1039	1.1024	1.5488	2.1650
H12	2.7472	3.5774	2.8159	2.6242	3.8144	3.1972	2.1748	3.1001	2.5282	2.5354	1.1039		1.7656	2.1701	3.0723
H13	2.6229	3.4156	3.5140	3.8086	4.3372	3.8687	2.1634	2.5485	2.4740	3.0967	1.1024	1.7656		2.1637	2.5078
C14	1.4735	2.6355	1.5406	2.1883	2.1901	2.1829	2.5777	2.8276	3.5257	2.8974	1.5488	2.1701	2.1637		1.1058
H15	2.0743	3.1342	2.1637	3.0873	2.5157	2.4968	2.7803	2.5771	3.7714	3.2048	2.1650	3.0723	2.5078	1.1058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.995	C1	C14	C11	109.790
C1	C14	H15	106.193	N2	C1	C14	179.319
C3	C14	C11	113.852	C3	C14	H15	108.575
H4	C3	H5	108.109	H4	C3	H6	108.439
H4	C3	C14	110.732	H5	C3	H6	108.067
H5	C3	C14	110.971	H6	C3	C14	110.425
C7	C11	H12	110.258	C7	C11	H13	109.460
C7	C11	C14	113.692	H8	C7	H9	107.532
H8	C7	H10	107.752	H8	C7	C11	111.337
H9	C7	H10	107.293	H9	C7	C11	110.402
H10	C7	C11	112.310	C11	C14	H15	108.127
H12	C11	H13	106.305	H12	C11	C14	108.623
H13	C11	C14	108.220

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

using model chemistry: B3LYP/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	-0.074
2	N	-0.106
3	C	0.033
4	H	0.036
5	H	0.037
6	H	0.027
7	C	-0.012
8	H	0.022
9	H	0.026
10	H	0.027
11	C	-0.003
12	H	0.022
13	H	0.024
14	C	-0.096
15	H	0.037

	x	y	z	Total
	3.705	1.266	0.472	3.944
CHELPG
AIM
ESP

	x	y	z
x	10.491	0.426	0.226
y	0.426	8.175	0.108
z	0.226	0.108	7.109

<r²>	200.532
(<r²>)^1/2	14.161

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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