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	hartrees
Energy at 0K	-250.650273
Energy at 298.15K	-250.659737
Nuclear repulsion energy	220.467613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3026	13.45
2	A	3162	3019	13.79
3	A	3153	3010	26.32
4	A	3144	3002	27.63
5	A	3114	2973	4.16
6	A	3077	2937	11.12
7	A	3072	2933	22.06
8	A	3064	2925	14.40
9	A	3054	2916	2.34
10	A	2384	2276	11.94
11	A	1512	1443	2.98
12	A	1505	1437	8.34
13	A	1501	1433	6.02
14	A	1494	1427	9.09
15	A	1485	1418	0.25
16	A	1415	1351	2.44
17	A	1411	1347	5.14
18	A	1382	1319	0.26
19	A	1348	1287	1.40
20	A	1318	1258	2.94
21	A	1284	1226	1.36
22	A	1190	1136	2.31
23	A	1150	1098	0.18
24	A	1119	1068	4.99
25	A	1063	1015	1.39
26	A	1003	958	1.72
27	A	975	930	4.71
28	A	910	869	0.39
29	A	816	779	0.39
30	A	770	735	3.67
31	A	577	551	0.17
32	A	547	522	1.26
33	A	396	378	0.26
34	A	329	314	0.89
35	A	279	266	0.12
36	A	220	210	0.16
37	A	208	198	2.43
38	A	165	158	5.76
39	A	84	81	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.516	-0.298	0.114
N2	-2.582	-0.694	-0.086
C3	-0.041	1.645	-0.148
H4	-0.155	1.686	-1.234
H5	-0.808	2.279	0.299
H6	0.936	2.055	0.113
C7	2.306	-0.421	0.080
H8	2.455	-0.393	1.163
H9	2.984	-1.174	-0.328
H10	2.612	0.547	-0.325
C11	0.864	-0.761	-0.272
H12	0.728	-0.759	-1.359
H13	0.634	-1.776	0.065
C14	-0.162	0.201	0.354
H15	-0.017	0.196	1.442

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1541	2.4538	2.7580	2.6793	3.3988	3.8243	4.1082	4.6060	4.2369	2.4553	2.7238	2.6095	1.4630	2.0629
N2	1.1541		3.4541	3.5874	3.4836	4.4690	4.8980	5.1975	5.5915	5.3453	3.4511	3.5465	3.3960	2.6170	3.1153
C3	2.4538	3.4541		1.0926	1.0912	1.0910	3.1341	3.4785	4.1379	2.8763	2.5729	2.7986	3.4928	1.5330	2.1511
H4	2.7580	3.5874	1.0926		1.7684	1.7725	3.4956	4.1088	4.3418	3.1275	2.8194	2.6021	3.7804	2.1739	3.0658
H5	2.6793	3.4836	1.0912	1.7684		1.7674	4.1267	4.3049	5.1662	3.8838	3.5159	3.7861	4.3100	2.1762	2.5040
H6	3.3988	4.4690	1.0910	1.7725	1.7674		2.8300	3.0672	3.8492	2.2974	2.8435	3.1828	3.8435	2.1683	2.4759
C7	3.8243	4.8980	3.1341	3.4956	4.1267	2.8300		1.0943	1.0923	1.0925	1.5230	2.1621	2.1523	2.5602	2.7626
H8	4.1082	5.1975	3.4785	4.1088	4.3049	3.0672	1.0943		1.7643	1.7678	2.1742	3.0786	2.5363	2.8030	2.5561
H9	4.6060	5.5915	4.1379	4.3418	5.1662	3.8492	1.0923	1.7643		1.7601	2.1607	2.5151	2.4576	3.5008	3.7437
H10	4.2369	5.3453	2.8763	3.1275	3.8838	2.2974	1.0925	1.7678	1.7601		2.1839	2.5148	3.0757	2.8773	3.1871
C11	2.4553	3.4511	2.5729	2.8194	3.5159	2.8435	1.5230	2.1742	2.1607	2.1839		1.0950	1.0939	1.5401	2.1521
H12	2.7238	3.5465	2.7986	2.6021	3.7861	3.1828	2.1621	3.0786	2.5151	2.5148	1.0950		1.7520	2.1564	3.0517
H13	2.6095	3.3960	3.4928	3.7804	4.3100	3.8435	2.1523	2.5363	2.4576	3.0757	1.0939	1.7520		2.1513	2.4922
C14	1.4630	2.6170	1.5330	2.1739	2.1762	2.1683	2.5602	2.8030	3.5008	2.8773	1.5401	2.1564	2.1513		1.0974
H15	2.0629	3.1153	2.1511	3.0658	2.5040	2.4759	2.7626	2.5561	3.7437	3.1871	2.1521	3.0517	2.4922	1.0974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.951	C1	C14	C11	109.663
C1	C14	H15	106.476	N2	C1	C14	179.431
C3	C14	C11	113.695	C3	C14	H15	108.592
H4	C3	H5	108.149	H4	C3	H6	108.528
H4	C3	C14	110.665	H5	C3	H6	108.173
H5	C3	C14	110.930	H6	C3	C14	110.309
C7	C11	H12	110.279	C7	C11	H13	109.581
C7	C11	C14	113.399	H8	C7	H9	107.592
H8	C7	H10	107.885	H8	C7	C11	111.291
H9	C7	H10	107.347	H9	C7	C11	110.337
H10	C7	C11	112.188	C11	C14	H15	108.191
H12	C11	H13	106.341	H12	C11	C14	108.653
H13	C11	C14	108.327

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

using model chemistry: mPW1PW91/6-31G(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	0.298
2	N	-0.348
3	C	-0.459
4	H	0.163
5	H	0.168
6	H	0.155
7	C	-0.469
8	H	0.147
9	H	0.155
10	H	0.151
11	C	-0.235
12	H	0.148
13	H	0.153
14	C	-0.190
15	H	0.161

	x	y	z	Total
	3.859	1.304	0.491	4.103
CHELPG
AIM
ESP

	x	y	z
x	10.355	0.444	0.224
y	0.444	7.985	0.097
z	0.224	0.097	6.960

<r²>	197.727
(<r²>)^1/2	14.062

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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