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	hartrees
Energy at 0K	-250.617680
Energy at 298.15K	-250.627011
HF Energy	-250.617680
Nuclear repulsion energy	219.696936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3035	19.73
2	A	3065	3025	21.62
3	A	3054	3014	40.38
4	A	3044	3004	37.62
5	A	3017	2978	5.12
6	A	2992	2953	15.95
7	A	2982	2944	29.05
8	A	2976	2937	17.16
9	A	2957	2919	3.46
10	A	2266	2237	13.46
11	A	1485	1466	2.24
12	A	1478	1459	10.23
13	A	1473	1454	6.03
14	A	1468	1449	7.74
15	A	1459	1440	0.21
16	A	1388	1370	1.78
17	A	1381	1363	4.31
18	A	1347	1329	0.62
19	A	1312	1295	0.96
20	A	1290	1274	3.32
21	A	1256	1239	0.91
22	A	1159	1144	1.94
23	A	1105	1091	0.23
24	A	1093	1079	4.53
25	A	1017	1004	1.28
26	A	970	958	0.68
27	A	955	942	5.04
28	A	877	866	0.61
29	A	796	785	0.76
30	A	750	740	2.43
31	A	558	550	0.05
32	A	528	521	0.85
33	A	391	386	0.14
34	A	319	315	0.57
35	A	280	276	0.17
36	A	217	214	0.13
37	A	200	197	2.25
38	A	159	157	5.49
39	A	75	74	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	-1.522	-0.297	0.121
N2	-2.591	-0.693	-0.091
C3	-0.037	1.650	-0.151
H4	-0.144	1.683	-1.239
H5	-0.807	2.288	0.289
H6	0.941	2.058	0.117
C7	2.314	-0.421	0.077
H8	2.461	-0.381	1.163
H9	2.994	-1.179	-0.322
H10	2.617	0.544	-0.339
C11	0.866	-0.769	-0.272
H12	0.724	-0.766	-1.359
H13	0.637	-1.784	0.070
C14	-0.165	0.201	0.359
H15	-0.016	0.198	1.449

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1597	2.4642	2.7693	2.6875	3.4077	3.8382	4.1178	4.6230	4.2485	2.4654	2.7303	2.6220	1.4652	2.0682
N2	1.1597		3.4673	3.5994	3.4954	4.4821	4.9154	5.2145	5.6113	5.3588	3.4624	3.5500	3.4111	2.6248	3.1302
C3	2.4642	3.4673		1.0941	1.0927	1.0922	3.1411	3.4768	4.1497	2.8810	2.5847	2.8071	3.5066	1.5417	2.1608
H4	2.7693	3.5994	1.0941		1.7727	1.7759	3.4926	4.1002	4.3447	3.1189	2.8223	2.6014	3.7872	2.1797	3.0735
H5	2.6875	3.4954	1.0927	1.7727		1.7712	4.1381	4.3088	5.1812	3.8936	3.5295	3.7937	4.3260	2.1847	2.5182
H6	3.4077	4.4821	1.0922	1.7759	1.7712		2.8344	3.0587	3.8586	2.3043	2.8546	3.1944	3.8544	2.1750	2.4803
C7	3.8382	4.9154	3.1411	3.4926	4.1381	2.8344		1.0961	1.0942	1.0939	1.5296	2.1703	2.1609	2.5712	2.7730
H8	4.1178	5.2145	3.4768	4.1002	4.3088	3.0587	1.0961		1.7684	1.7709	2.1800	3.0862	2.5470	2.8069	2.5590
H9	4.6230	5.6113	4.1497	4.3447	5.1812	3.8586	1.0942	1.7684		1.7639	2.1684	2.5297	2.4653	3.5143	3.7538
H10	4.2485	5.3588	2.8810	3.1189	3.8936	2.3043	1.0939	1.7709	1.7639		2.1897	2.5183	3.0834	2.8886	3.2010
C11	2.4654	3.4624	2.5847	2.8223	3.5295	2.8546	1.5296	2.1800	2.1684	2.1897		1.0965	1.0954	1.5496	2.1610
H12	2.7303	3.5500	2.8071	2.6014	3.7937	3.1944	2.1703	3.0862	2.5297	2.5183	1.0965		1.7567	2.1631	3.0593
H13	2.6220	3.4111	3.5066	3.7872	4.3260	3.8544	2.1609	2.5470	2.4653	3.0834	1.0954	1.7567		2.1602	2.5001
C14	1.4652	2.6248	1.5417	2.1797	2.1847	2.1750	2.5712	2.8069	3.5143	2.8886	1.5496	2.1631	2.1602		1.0995
H15	2.0682	3.1302	2.1608	3.0735	2.5182	2.4803	2.7730	2.5590	3.7538	3.2010	2.1610	3.0593	2.5001	1.0995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.884	C1	C14	C11	109.663
C1	C14	H15	106.344	N2	C1	C14	177.232
C3	C14	C11	113.787	C3	C14	H15	108.695
H4	C3	H5	108.228	H4	C3	H6	108.577
H4	C3	C14	110.485	H5	C3	H6	108.174
H5	C3	C14	111.031	H6	C3	C14	110.265
C7	C11	H12	110.328	C7	C11	H13	109.480
C7	C11	C14	113.470	H8	C7	H9	107.649
H8	C7	H10	107.937	H8	C7	C11	111.155
H9	C7	H10	107.375	H9	C7	C11	110.387
H10	C7	C11	112.148	C11	C14	H15	108.181
H12	C11	H13	106.405	H12	C11	C14	108.522
H13	C11	C14	108.375

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

using model chemistry: B97D3/6-311+G(3df,2p)

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
1	C	0.712
2	N	-1.059
3	C	-0.350
4	H	0.136
5	H	0.130
6	H	0.127
7	C	-0.417
8	H	0.125
9	H	0.119
10	H	0.130
11	C	-0.088
12	H	0.136
13	H	0.124
14	C	0.040
15	H	0.136

	x	y	z	Total
	4.018	1.340	0.522	4.267
CHELPG
AIM
ESP

	x	y	z
x	12.314	0.492	0.235
y	0.492	9.631	0.098
z	0.235	0.098	8.344

<r²>	199.669
(<r²>)^1/2	14.130

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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