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	hartrees
Energy at 0K	-250.492211
Energy at 298.15K	-250.501684
HF Energy	-250.492211
Nuclear repulsion energy	221.026878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3026	13.80
2	A	3139	3017	15.52
3	A	3130	3008	27.97
4	A	3121	3000	30.32
5	A	3093	2973	3.52
6	A	3062	2943	11.16
7	A	3057	2938	22.75
8	A	3049	2930	13.79
9	A	3038	2920	1.61
10	A	2373	2281	13.86
11	A	1505	1446	3.12
12	A	1500	1442	11.34
13	A	1494	1436	7.04
14	A	1489	1431	10.20
15	A	1481	1423	0.34
16	A	1412	1357	3.88
17	A	1408	1353	6.56
18	A	1380	1326	0.39
19	A	1345	1293	1.21
20	A	1317	1266	1.77
21	A	1282	1232	0.72
22	A	1188	1142	2.14
23	A	1148	1103	0.19
24	A	1119	1075	4.92
25	A	1060	1019	1.53
26	A	1002	963	1.74
27	A	975	937	5.13
28	A	908	873	0.58
29	A	815	784	0.45
30	A	770	740	3.72
31	A	577	554	0.09
32	A	545	524	1.03
33	A	396	381	0.22
34	A	327	314	0.67
35	A	275	264	0.14
36	A	222	213	0.16
37	A	206	198	2.21
38	A	164	157	5.57
39	A	84	80	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	-1.494	-0.327	0.127
N2	-2.537	-0.747	-0.115
C3	-0.126	1.658	-0.149
H4	-0.282	1.670	-1.228
H5	-0.906	2.261	0.315
H6	0.831	2.120	0.073
C7	2.345	-0.384	0.048
H8	2.528	-0.348	1.124
H9	3.010	-1.131	-0.383
H10	2.616	0.578	-0.379
C11	0.883	-0.750	-0.237
H12	0.717	-0.803	-1.314
H13	0.705	-1.746	0.173
C14	-0.181	0.204	0.373
H15	-0.027	0.225	1.457

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1506	2.4266	2.7009	2.6607	3.3758	3.8403	4.1438	4.6036	4.2382	2.4416	2.6814	2.6174	1.4375	2.0554
N2	1.1506		3.4057	3.4883	3.4486	4.4272	4.8990	5.2304	5.5676	5.3272	3.4230	3.4689	3.4055	2.5876	3.1173
C3	2.4266	3.4057		1.0901	1.0895	1.0857	3.2119	3.5622	4.2037	2.9557	2.6128	2.8502	3.5189	1.5457	2.1548
H4	2.7009	3.4883	1.0901		1.7665	1.7703	3.5708	4.1833	4.4045	3.2109	2.8634	2.6687	3.8219	2.1731	3.0598
H5	2.6607	3.4486	1.0895	1.7665		1.7592	4.1994	4.3875	5.2277	3.9641	3.5458	3.8307	4.3209	2.1812	2.4939
H6	3.3758	4.4272	1.0857	1.7703	1.7592		2.9263	3.1740	3.9405	2.4015	2.8875	3.2374	3.8694	2.1872	2.4983
C7	3.8403	4.8990	3.2119	3.5708	4.1994	2.9263		1.0914	1.0896	1.0865	1.5340	2.1639	2.1356	2.6141	2.8252
H8	4.1438	5.2304	3.5622	4.1833	4.3875	3.1740	1.0914		1.7657	1.7669	2.1725	3.0708	2.4866	2.8651	2.6398
H9	4.6036	5.5676	4.2037	4.4045	5.2277	3.9405	1.0896	1.7657		1.7540	2.1658	2.4964	2.4495	3.5412	3.8014
H10	4.2382	5.3272	2.9557	3.2109	3.9641	2.4015	1.0865	1.7669	1.7540		2.1876	2.5270	3.0584	2.9199	3.2369
C11	2.4416	3.4230	2.6128	2.8634	3.5458	2.8875	1.5340	2.1725	2.1658	2.1876		1.0910	1.0913	1.5543	2.1560
H12	2.6814	3.4689	2.8502	2.6687	3.8307	3.2374	2.1639	3.0708	2.4964	2.5270	1.0910		1.7605	2.1602	3.0474
H13	2.6174	3.4055	3.5189	3.8219	4.3209	3.8694	2.1356	2.4866	2.4495	3.0584	1.0913	1.7605		2.1516	2.4637
C14	1.4375	2.5876	1.5457	2.1731	2.1812	2.1872	2.6141	2.8651	3.5412	2.9199	1.5543	2.1602	2.1516		1.0949
H15	2.0554	3.1173	2.1548	3.0598	2.4939	2.4983	2.8252	2.6398	3.8014	3.2369	2.1560	3.0474	2.4637	1.0949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	108.811	C1	C14	C11	109.333
C1	C14	H15	107.745	N2	C1	C14	177.705
C3	C14	C11	114.883	C3	C14	H15	108.162
H4	C3	H5	108.279	H4	C3	H6	108.905
H4	C3	C14	109.862	H5	C3	H6	107.942
H5	C3	C14	110.534	H6	C3	C14	111.240
C7	C11	H12	109.895	C7	C11	H13	107.675
C7	C11	C14	115.651	H8	C7	H9	108.113
H8	C7	H10	108.440	H8	C7	C11	110.545
H9	C7	H10	107.425	H9	C7	C11	110.127
H10	C7	C11	112.055	C11	C14	H15	107.676
H12	C11	H13	107.556	H12	C11	C14	108.217
H13	C11	C14	107.547

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.091
2	N	-0.084
3	C	-0.279
4	H	0.106
5	H	0.116
6	H	0.101
7	C	-0.310
8	H	0.096
9	H	0.111
10	H	0.100
11	C	-0.150
12	H	0.103
13	H	0.110
14	C	-0.051
15	H	0.121

	x	y	z	Total
	3.945	1.323	0.505	4.191
CHELPG
AIM
ESP

	x	y	z
x	11.202	0.429	0.223
y	0.429	8.801	0.100
z	0.223	0.100	7.659

<r²>	197.313
(<r²>)^1/2	14.047

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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