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	hartrees
Energy at 0K	-250.677180
Energy at 298.15K	-250.686713
HF Energy	-250.677180
Nuclear repulsion energy	220.479531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3018	17.15
2	A	3144	3007	20.66
3	A	3138	3001	35.55
4	A	3128	2992	36.54
5	A	3105	2970	3.58
6	A	3066	2933	14.93
7	A	3063	2930	22.64
8	A	3056	2923	1.09
9	A	3052	2919	20.10
10	A	2392	2288	11.19
11	A	1519	1453	4.26
12	A	1508	1442	9.85
13	A	1505	1440	11.42
14	A	1499	1433	10.12
15	A	1489	1424	0.39
16	A	1428	1366	3.69
17	A	1417	1356	7.50
18	A	1395	1334	0.98
19	A	1353	1294	1.08
20	A	1333	1275	1.96
21	A	1292	1236	0.32
22	A	1190	1139	2.39
23	A	1153	1103	0.31
24	A	1127	1078	5.77
25	A	1060	1014	1.57
26	A	1008	964	1.42
27	A	981	939	5.30
28	A	908	869	0.20
29	A	822	786	0.68
30	A	772	738	3.17
31	A	578	552	0.07
32	A	548	524	1.14
33	A	405	388	0.27
34	A	329	315	0.69
35	A	286	273	0.13
36	A	222	213	0.63
37	A	206	197	1.81
38	A	168	161	5.65
39	A	94	90	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	-1.522	-0.293	0.121
N2	-2.577	-0.696	-0.094
C3	-0.037	1.647	-0.151
H4	-0.147	1.679	-1.237
H5	-0.804	2.286	0.290
H6	0.939	2.057	0.113
C7	2.307	-0.421	0.074
H8	2.456	-0.377	1.158
H9	2.984	-1.179	-0.324
H10	2.609	0.540	-0.348
C11	0.860	-0.767	-0.267
H12	0.719	-0.772	-1.352
H13	0.637	-1.779	0.081
C14	-0.163	0.204	0.360
H15	-0.021	0.200	1.447

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1498	2.4578	2.7615	2.6821	3.4026	3.8314	4.1122	4.6136	4.2401	2.4599	2.7242	2.6213	1.4667	2.0630
N2	1.1498		3.4558	3.5854	3.4902	4.4702	4.8949	5.1968	5.5867	5.3374	3.4427	3.5288	3.3963	2.6162	3.1168
C3	2.4578	3.4558		1.0927	1.0912	1.0908	3.1336	3.4675	4.1404	2.8748	2.5779	2.8047	3.4994	1.5359	2.1551
H4	2.7615	3.5854	1.0927		1.7697	1.7731	3.4861	4.0916	4.3370	3.1118	2.8183	2.6025	3.7837	2.1747	3.0674
H5	2.6821	3.4902	1.0912	1.7697		1.7665	4.1291	4.2980	5.1703	3.8861	3.5214	3.7903	4.3180	2.1799	2.5104
H6	3.4026	4.4702	1.0908	1.7731	1.7665		2.8308	3.0527	3.8534	2.3028	2.8508	3.1937	3.8485	2.1702	2.4795
C7	3.8314	4.8949	3.1336	3.4861	4.1291	2.8308		1.0942	1.0919	1.0922	1.5261	2.1638	2.1531	2.5633	2.7724
H8	4.1122	5.1968	3.4675	4.0916	4.2980	3.0527	1.0942		1.7653	1.7694	2.1745	3.0783	2.5372	2.7988	2.5597
H9	4.6136	5.5867	4.1404	4.3370	5.1703	3.8534	1.0919	1.7653		1.7602	2.1638	2.5208	2.4561	3.5043	3.7502
H10	4.2401	5.3374	2.8748	3.1118	3.8861	2.3028	1.0922	1.7694	1.7602		2.1847	2.5107	3.0748	2.8803	3.2016
C11	2.4599	3.4427	2.5779	2.8183	3.5214	2.8508	1.5261	2.1745	2.1638	2.1847		1.0949	1.0935	1.5432	2.1559
H12	2.7242	3.5288	2.8047	2.6025	3.7903	3.1937	2.1638	3.0783	2.5208	2.5107	1.0949		1.7541	2.1588	3.0541
H13	2.6213	3.3963	3.4994	3.7837	4.3180	3.8485	2.1531	2.5372	2.4561	3.0748	1.0935	1.7541		2.1561	2.4931
C14	1.4667	2.6162	1.5359	2.1747	2.1799	2.1702	2.5633	2.7988	3.5043	2.8803	1.5432	2.1588	2.1561		1.0964
H15	2.0630	3.1168	2.1551	3.0674	2.5104	2.4795	2.7724	2.5597	3.7502	3.2016	2.1559	3.0541	2.4931	1.0964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.863	C1	C14	C11	109.597
C1	C14	H15	106.302	N2	C1	C14	178.375
C3	C14	C11	113.697	C3	C14	H15	108.767
H4	C3	H5	108.256	H4	C3	H6	108.587
H4	C3	C14	110.511	H5	C3	H6	108.112
H5	C3	C14	111.018	H6	C3	C14	110.274
C7	C11	H12	110.200	C7	C11	H13	109.445
C7	C11	C14	113.259	H8	C7	H9	107.703
H8	C7	H10	108.045	H8	C7	C11	111.092
H9	C7	H10	107.398	H9	C7	C11	110.380
H10	C7	C11	112.042	C11	C14	H15	108.334
H12	C11	H13	106.552	H12	C11	C14	108.639
H13	C11	C14	108.512

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	0.083
2	N	-0.242
3	C	-0.296
4	H	0.135
5	H	0.143
6	H	0.132
7	C	-0.324
8	H	0.118
9	H	0.132
10	H	0.123
11	C	-0.237
12	H	0.138
13	H	0.145
14	C	-0.220
15	H	0.171

	x	y	z	Total
	3.917	1.294	0.529	4.159
CHELPG
AIM
ESP

	x	y	z
x	10.562	0.446	0.254
y	0.446	8.236	0.119
z	0.254	0.119	7.235

<r²>	198.081
(<r²>)^1/2	14.074

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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