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	hartrees
Energy at 0K	-249.044627
Energy at 298.15K	-249.054318
HF Energy	-249.044627
Nuclear repulsion energy	220.077368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3054	13.39
2	A	3162	3046	13.32
3	A	3155	3040	30.86
4	A	3145	3030	19.94
5	A	3122	3007	1.48
6	A	3084	2970	6.23
7	A	3081	2968	18.24
8	A	3071	2958	0.86
9	A	3070	2958	12.97
10	A	2366	2280	5.39
11	A	1576	1518	7.29
12	A	1564	1506	13.89
13	A	1559	1502	16.20
14	A	1555	1498	7.77
15	A	1539	1482	2.28
16	A	1465	1411	11.72
17	A	1453	1400	12.05
18	A	1408	1356	0.29
19	A	1374	1324	0.65
20	A	1361	1311	0.26
21	A	1318	1270	0.11
22	A	1215	1170	2.50
23	A	1161	1119	0.46
24	A	1156	1114	12.41
25	A	1055	1017	1.26
26	A	1025	987	2.56
27	A	1007	970	11.51
28	A	919	885	0.47
29	A	840	809	1.91
30	A	787	758	5.50
31	A	620	598	0.28
32	A	582	561	1.53
33	A	408	393	0.72
34	A	349	336	0.23
35	A	297	286	0.25
36	A	232	223	0.15
37	A	223	215	1.30
38	A	185	178	3.65
39	A	85	82	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.503	-0.324	0.126
N2	-2.566	-0.730	-0.116
C3	-0.110	1.657	-0.151
H4	-0.266	1.660	-1.235
H5	-0.884	2.274	0.314
H6	0.858	2.110	0.069
C7	2.356	-0.384	0.049
H8	2.536	-0.356	1.130
H9	3.028	-1.128	-0.391
H10	2.619	0.586	-0.374
C11	0.884	-0.760	-0.242
H12	0.715	-0.802	-1.323
H13	0.711	-1.762	0.168
C14	-0.185	0.197	0.382
H15	-0.020	0.218	1.470

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1633	2.4378	2.7050	2.6777	3.3909	3.8603	4.1613	4.6302	4.2507	2.4540	2.6925	2.6400	1.4403	2.0732
N2	1.1633		3.4250	3.4997	3.4697	4.4515	4.9368	5.2645	5.6142	5.3554	3.4521	3.4966	3.4470	2.6032	3.1457
C3	2.4378	3.4250		1.0947	1.0943	1.0903	3.2075	3.5622	4.2020	2.9396	2.6152	2.8463	3.5307	1.5564	2.1698
H4	2.7050	3.4997	1.0947		1.7774	1.7790	3.5645	4.1838	4.3973	3.1968	2.8578	2.6520	3.8253	2.1820	3.0749
H5	2.6777	3.4697	1.0943	1.7774		1.7664	4.1997	4.3902	5.2320	3.9488	3.5558	3.8346	4.3425	2.1930	2.5122
H6	3.3909	4.4515	1.0903	1.7790	1.7664		2.9098	3.1653	3.9247	2.3704	2.8868	3.2306	3.8759	2.2008	2.5124
C7	3.8603	4.9368	3.2075	3.5645	4.1997	2.9098		1.0959	1.0942	1.0910	1.5470	2.1796	2.1494	2.6277	2.8329
H8	4.1613	5.2645	3.5622	4.1838	4.3902	3.1653	1.0959		1.7750	1.7762	2.1844	3.0872	2.4966	2.8747	2.6407
H9	4.6302	5.6142	4.2020	4.3973	5.2320	3.9247	1.0942	1.7750		1.7626	2.1801	2.5147	2.4662	3.5597	3.8155
H10	4.2507	5.3554	2.9396	3.1968	3.9488	2.3704	1.0910	1.7762	1.7626		2.2004	2.5406	3.0742	2.9298	3.2399
C11	2.4540	3.4521	2.6152	2.8578	3.5558	2.8868	1.5470	2.1844	2.1801	2.2004		1.0957	1.0961	1.5643	2.1682
H12	2.6925	3.4966	2.8463	2.6520	3.8346	3.2306	2.1796	3.0872	2.5147	2.5406	1.0957		1.7736	2.1717	3.0628
H13	2.6400	3.4470	3.5307	3.8253	4.3425	3.8759	2.1494	2.4966	2.4662	3.0742	1.0961	1.7736		2.1646	2.4795
C14	1.4403	2.6032	1.5564	2.1820	2.1930	2.2008	2.6277	2.8747	3.5597	2.9298	1.5643	2.1717	2.1646		1.1003
H15	2.0732	3.1457	2.1698	3.0749	2.5122	2.5124	2.8329	2.6407	3.8155	3.2399	2.1682	3.0628	2.4795	1.1003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	108.822	C1	C14	C11	109.456
C1	C14	H15	108.641	N2	C1	C14	178.073
C3	C14	C11	113.861	C3	C14	H15	108.291
H4	C3	H5	108.573	H4	C3	H6	109.012
H4	C3	C14	109.554	H5	C3	H6	107.914
H5	C3	C14	110.435	H6	C3	C14	111.290
C7	C11	H12	109.958	C7	C11	H13	107.596
C7	C11	C14	115.249	H8	C7	H9	108.284
H8	C7	H10	108.627	H8	C7	C11	110.323
H9	C7	H10	107.530	H9	C7	C11	110.083
H10	C7	C11	111.882	C11	C14	H15	107.648
H12	C11	H13	108.035	H12	C11	C14	108.163
H13	C11	C14	107.604

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

using model chemistry: HSEh1PBE/3-21G

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	0.402
2	N	-0.501
3	C	-0.589
4	H	0.231
5	H	0.236
6	H	0.229
7	C	-0.632
8	H	0.216
9	H	0.226
10	H	0.220
11	C	-0.399
12	H	0.233
13	H	0.239
14	C	-0.382
15	H	0.273

	x	y	z	Total
	3.675	1.218	0.465	3.899
CHELPG
AIM
ESP

	x	y	z
x	9.374	0.425	0.257
y	0.425	7.067	0.103
z	0.257	0.103	6.224

<r²>	197.946
(<r²>)^1/2	14.069

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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