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	hartrees
Energy at 0K	-250.599718
Energy at 298.15K	-250.609152
Nuclear repulsion energy	219.718518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3026	16.52
2	A	3155	3019	17.22
3	A	3144	3008	33.53
4	A	3136	3000	33.00
5	A	3106	2972	5.73
6	A	3075	2942	13.35
7	A	3066	2933	25.24
8	A	3060	2928	15.79
9	A	3044	2913	4.12
10	A	2369	2266	10.89
11	A	1536	1470	3.75
12	A	1529	1463	10.00
13	A	1525	1459	7.13
14	A	1519	1453	9.63
15	A	1509	1444	0.21
16	A	1438	1376	3.08
17	A	1432	1370	5.75
18	A	1395	1335	0.41
19	A	1359	1300	1.31
20	A	1331	1273	2.46
21	A	1295	1239	1.16
22	A	1195	1144	2.48
23	A	1150	1100	0.20
24	A	1126	1077	6.82
25	A	1062	1016	1.24
26	A	1007	964	1.33
27	A	983	940	6.10
28	A	909	870	0.38
29	A	819	784	0.67
30	A	772	739	3.87
31	A	570	545	0.12
32	A	541	518	1.22
33	A	398	380	0.30
34	A	327	312	0.70
35	A	281	269	0.10
36	A	224	214	0.12
37	A	208	199	2.31
38	A	164	157	5.54
39	A	85	81	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	-0.298	0.115
N2	-2.594	-0.696	-0.087
C3	-0.040	1.649	-0.149
H4	-0.155	1.692	-1.237
H5	-0.807	2.287	0.300
H6	0.939	2.060	0.113
C7	2.314	-0.422	0.079
H8	2.465	-0.394	1.165
H9	2.992	-1.179	-0.330
H10	2.622	0.546	-0.330
C11	0.868	-0.763	-0.271
H12	0.731	-0.764	-1.360
H13	0.639	-1.780	0.069
C14	-0.163	0.203	0.355
H15	-0.016	0.199	1.445

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1614	2.4613	2.7669	2.6888	3.4085	3.8370	4.1237	4.6195	4.2515	2.4641	2.7328	2.6202	1.4680	2.0695
N2	1.1614		3.4681	3.6020	3.4990	4.4855	4.9176	5.2202	5.6113	5.3667	3.4667	3.5613	3.4132	2.6294	3.1292
C3	2.4613	3.4681		1.0951	1.0939	1.0937	3.1437	3.4895	4.1501	2.8870	2.5806	2.8083	3.5029	1.5368	2.1555
H4	2.7669	3.6020	1.0951		1.7728	1.7762	3.5061	4.1211	4.3548	3.1377	2.8292	2.6134	3.7935	2.1800	3.0730
H5	2.6888	3.4990	1.0939	1.7728		1.7709	4.1386	4.3178	5.1808	3.8968	3.5265	3.7990	4.3230	2.1825	2.5095
H6	3.4085	4.4855	1.0937	1.7762	1.7709		2.8378	3.0754	3.8602	2.3065	2.8505	3.1920	3.8524	2.1733	2.4806
C7	3.8370	4.9176	3.1437	3.5061	4.1386	2.8378		1.0969	1.0951	1.0950	1.5264	2.1659	2.1558	2.5687	2.7717
H8	4.1237	5.2202	3.4895	4.1211	4.3178	3.0754	1.0969		1.7682	1.7722	2.1800	3.0855	2.5411	2.8137	2.5669
H9	4.6195	5.6113	4.1501	4.3548	5.1808	3.8602	1.0951	1.7682		1.7641	2.1651	2.5186	2.4605	3.5110	3.7547
H10	4.2515	5.3667	2.8870	3.1377	3.8968	2.3065	1.0950	1.7722	1.7641		2.1896	2.5200	3.0822	2.8877	3.1986
C11	2.4641	3.4667	2.5806	2.8292	3.5265	2.8505	1.5264	2.1800	2.1651	2.1896		1.0975	1.0965	1.5450	2.1576
H12	2.7328	3.5613	2.8083	2.6134	3.7990	3.1920	2.1659	3.0855	2.5186	2.5200	1.0975		1.7566	2.1626	3.0593
H13	2.6202	3.4132	3.5029	3.7935	4.3230	3.8524	2.1558	2.5411	2.4605	3.0822	1.0965	1.7566		2.1579	2.4981
C14	1.4680	2.6294	1.5368	2.1800	2.1825	2.1733	2.5687	2.8137	3.5110	2.8877	1.5450	2.1626	2.1579		1.1001
H15	2.0695	3.1292	2.1555	3.0730	2.5095	2.4806	2.7717	2.5669	3.7547	3.1986	2.1576	3.0593	2.4981	1.1001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.967	C1	C14	C11	109.711
C1	C14	H15	106.503	N2	C1	C14	179.410
C3	C14	C11	113.727	C3	C14	H15	108.521
H4	C3	H5	108.165	H4	C3	H6	108.486
H4	C3	C14	110.726	H5	C3	H6	108.096
H5	C3	C14	110.995	H6	C3	C14	110.281
C7	C11	H12	110.198	C7	C11	H13	109.461
C7	C11	C14	113.506	H8	C7	H9	107.545
H8	C7	H10	107.907	H8	C7	C11	111.352
H9	C7	H10	107.315	H9	C7	C11	110.277
H10	C7	C11	112.239	C11	C14	H15	108.135
H12	C11	H13	106.389	H12	C11	C14	108.666
H13	C11	C14	108.360

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	C	0.367	0.220
2	N	-0.493	-0.425
3	C	-0.512	-0.364
4	H	0.189	0.117
5	H	0.195	0.114
6	H	0.184	0.100
7	C	-0.521	-0.244
8	H	0.172	0.070
9	H	0.183	0.081
10	H	0.176	0.069
11	C	-0.309	-0.032
12	H	0.182	0.053
13	H	0.187	0.036
14	C	-0.209	0.149
15	H	0.209	0.055

	x	y	z	Total
	3.855	1.307	0.494	4.100
CHELPG
AIM
ESP	3.869	1.323	0.486	4.118

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	199.062
(<r²>)^1/2	14.109

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

using model chemistry: B3PW91/6-31G*

States and conformations

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