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	hartrees
Energy at 0K	-250.612372
Energy at 298.15K	-250.621804
Nuclear repulsion energy	220.956179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3022	19.27
2	A	3145	3014	22.15
3	A	3134	3005	40.73
4	A	3125	2996	41.35
5	A	3099	2971	3.95
6	A	3067	2940	13.36
7	A	3063	2936	28.06
8	A	3052	2926	18.83
9	A	3045	2919	3.21
10	A	2372	2274	11.28
11	A	1523	1460	2.91
12	A	1515	1453	12.76
13	A	1512	1450	9.23
14	A	1507	1444	12.32
15	A	1495	1434	0.44
16	A	1421	1362	4.71
17	A	1416	1358	6.97
18	A	1385	1327	0.48
19	A	1352	1296	0.99
20	A	1325	1270	1.62
21	A	1286	1233	0.63
22	A	1187	1138	2.22
23	A	1149	1101	0.24
24	A	1120	1074	5.80
25	A	1061	1017	1.42
26	A	1004	963	1.69
27	A	975	935	5.33
28	A	908	870	0.39
29	A	814	781	0.55
30	A	768	736	3.58
31	A	574	550	0.05
32	A	543	520	1.13
33	A	394	378	0.28
34	A	320	306	0.76
35	A	281	269	0.10
36	A	215	206	0.27
37	A	204	195	2.05
38	A	163	156	5.39
39	A	88	84	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	-0.286	0.114
N2	-2.586	-0.669	-0.098
C3	-0.014	1.631	-0.149
H4	-0.099	1.666	-1.237
H5	-0.781	2.282	0.270
H6	0.958	2.034	0.133
C7	2.295	-0.416	0.064
H8	2.459	-0.328	1.142
H9	2.974	-1.184	-0.307
H10	2.592	0.528	-0.396
C11	0.853	-0.780	-0.250
H12	0.699	-0.814	-1.333
H13	0.636	-1.784	0.122
C14	-0.165	0.197	0.362
H15	-0.028	0.198	1.449

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1519	2.4525	2.7667	2.6763	3.3950	3.8184	4.1104	4.6031	4.2233	2.4521	2.7020	2.6259	1.4607	2.0603
N2	1.1519		3.4511	3.5965	3.4783	4.4633	4.8905	5.2063	5.5880	5.3229	3.4446	3.5128	3.4167	2.6125	3.1128
C3	2.4525	3.4511		1.0912	1.0896	1.0896	3.0935	3.4089	4.1088	2.8410	2.5643	2.8088	3.4869	1.5299	2.1474
H4	2.7667	3.5965	1.0912		1.7651	1.7687	3.4288	4.0214	4.2929	3.0401	2.8034	2.6068	3.7792	2.1715	3.0618
H5	2.6763	3.4783	1.0896	1.7651		1.7627	4.0966	4.2505	5.1428	3.8600	3.5091	3.7873	4.3077	2.1756	2.5101
H6	3.3950	4.4633	1.0896	1.7687	1.7627		2.7912	2.9740	3.8224	2.2839	2.8411	3.2130	3.8307	2.1647	2.4651
C7	3.8184	4.8905	3.0935	3.4288	4.0966	2.7912		1.0930	1.0907	1.0910	1.5200	2.1580	2.1508	2.5524	2.7731
H8	4.1104	5.2063	3.4089	4.0214	4.2505	2.9740	1.0930		1.7602	1.7645	2.1726	3.0748	2.5462	2.7869	2.5602
H9	4.6031	5.5880	4.1088	4.2929	5.1428	3.8224	1.0907	1.7602		1.7561	2.1598	2.5225	2.4514	3.4940	3.7425
H10	4.2233	5.3229	2.8410	3.0401	3.8600	2.2839	1.0910	1.7645	1.7561		2.1801	2.5018	3.0715	2.8779	3.2215
C11	2.4521	3.4446	2.5643	2.8034	3.5091	2.8411	1.5200	2.1726	2.1598	2.1801		1.0936	1.0924	1.5379	2.1495
H12	2.7020	3.5128	2.8088	2.6068	3.7873	3.2130	2.1580	3.0748	2.5225	2.5018	1.0936		1.7488	2.1540	3.0481
H13	2.6259	3.4167	3.4869	3.7792	4.3077	3.8307	2.1508	2.5462	2.4514	3.0715	1.0924	1.7488		2.1500	2.4756
C14	1.4607	2.6125	1.5299	2.1715	2.1756	2.1647	2.5524	2.7869	3.4940	2.8779	1.5379	2.1540	2.1500		1.0962
H15	2.0603	3.1128	2.1474	3.0618	2.5101	2.4651	2.7731	2.5602	3.7425	3.2215	2.1495	3.0481	2.4756	1.0962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.166	C1	C14	C11	109.695
C1	C14	H15	106.505	N2	C1	C14	179.134
C3	C14	C11	113.416	C3	C14	H15	108.590
H4	C3	H5	108.072	H4	C3	H6	108.399
H4	C3	C14	110.772	H5	C3	H6	107.974
H5	C3	C14	111.193	H6	C3	C14	110.326
C7	C11	H12	110.250	C7	C11	H13	109.754
C7	C11	C14	113.163	H8	C7	H9	107.419
H8	C7	H10	107.791	H8	C7	C11	111.449
H9	C7	H10	107.209	H9	C7	C11	110.565
H10	C7	C11	112.184	C11	C14	H15	108.211
H12	C11	H13	106.261	H12	C11	C14	108.700
H13	C11	C14	108.462

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	0.160
2	N	-0.258
3	C	-0.641
4	H	0.236
5	H	0.245
6	H	0.239
7	C	-0.662
8	H	0.222
9	H	0.234
10	H	0.229
11	C	-0.423
12	H	0.235
13	H	0.242
14	C	-0.318
15	H	0.260

	x	y	z	Total
	3.845	1.245	0.526	4.076
CHELPG
AIM
ESP

	x	y	z
x	10.565	0.455	0.259
y	0.455	8.167	0.121
z	0.259	0.121	7.147

<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-)