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	hartrees
Energy at 0K	-250.395909
Energy at 298.15K	-250.405384
HF Energy	-250.126295
Nuclear repulsion energy	219.525938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3022	18.01
2	A	3174	3013	18.45
3	A	3166	3005	35.55
4	A	3156	2996	32.23
5	A	3127	2968	7.75
6	A	3096	2939	12.05
7	A	3087	2930	27.55
8	A	3083	2927	11.21
9	A	3070	2914	3.45
10	A	2296	2179	2.42
11	A	1561	1482	2.85
12	A	1554	1475	8.41
13	A	1549	1470	6.00
14	A	1544	1466	7.94
15	A	1535	1457	0.14
16	A	1463	1389	1.92
17	A	1457	1383	4.35
18	A	1417	1345	0.52
19	A	1381	1311	1.38
20	A	1350	1282	3.06
21	A	1316	1249	1.46
22	A	1216	1154	2.14
23	A	1163	1104	0.11
24	A	1142	1084	6.33
25	A	1067	1013	1.06
26	A	1017	965	0.48
27	A	995	945	4.80
28	A	914	867	0.13
29	A	828	785	0.76
30	A	780	741	2.88
31	A	564	535	0.12
32	A	538	511	1.01
33	A	404	383	0.28
34	A	327	310	0.72
35	A	289	274	0.13
36	A	226	214	0.10
37	A	207	196	2.42
38	A	163	155	5.55
39	A	88	83	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	-1.493	-0.324	0.120
N2	-2.557	-0.737	-0.114
C3	-0.116	1.657	-0.150
H4	-0.272	1.666	-1.230
H5	-0.894	2.265	0.316
H6	0.845	2.115	0.071
C7	2.351	-0.383	0.046
H8	2.536	-0.345	1.122
H9	3.018	-1.129	-0.391
H10	2.613	0.582	-0.384
C11	0.882	-0.759	-0.234
H12	0.717	-0.813	-1.312
H13	0.711	-1.755	0.184
C14	-0.182	0.200	0.379
H15	-0.030	0.223	1.463

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1649	2.4272	2.6973	2.6644	3.3791	3.8459	4.1524	4.6106	4.2348	2.4409	2.6785	2.6285	1.4359	2.0608
N2	1.1649		3.4187	3.4989	3.4583	4.4431	4.9239	5.2559	5.5954	5.3422	3.4416	3.4870	3.4356	2.6006	3.1303
C3	2.4272	3.4187		1.0917	1.0917	1.0877	3.2076	3.5586	4.2002	2.9425	2.6155	2.8542	3.5262	1.5506	2.1597
H4	2.6973	3.4989	1.0917		1.7709	1.7728	3.5652	4.1795	4.3980	3.1960	2.8651	2.6710	3.8303	2.1786	3.0654
H5	2.6644	3.4583	1.0917	1.7709		1.7627	4.1974	4.3855	5.2271	3.9523	3.5501	3.8369	4.3303	2.1849	2.4964
H6	3.3791	4.4431	1.0877	1.7728	1.7627		2.9172	3.1653	3.9318	2.3838	2.8906	3.2412	3.8739	2.1942	2.5063
C7	3.8459	4.9239	3.2076	3.5652	4.1974	2.9172		1.0929	1.0914	1.0880	1.5420	2.1680	2.1433	2.6208	2.8366
H8	4.1524	5.2559	3.5586	4.1795	4.3855	3.1653	1.0929		1.7705	1.7703	2.1784	3.0747	2.4899	2.8704	2.6502
H9	4.6106	5.5954	4.2002	4.3980	5.2271	3.9318	1.0914	1.7705		1.7585	2.1728	2.4984	2.4585	3.5492	3.8148
H10	4.2348	5.3422	2.9425	3.1960	3.9523	2.3838	1.0880	1.7703	1.7585		2.1944	2.5304	3.0661	2.9218	3.2438
C11	2.4409	3.4416	2.6155	2.8651	3.5501	2.8906	1.5420	2.1784	2.1728	2.1944		1.0921	1.0934	1.5583	2.1626
H12	2.6785	3.4870	2.8542	2.6710	3.8369	3.2412	2.1680	3.0747	2.4984	2.5304	1.0921		1.7675	2.1665	3.0551
H13	2.6285	3.4356	3.5262	3.8303	4.3303	3.8739	2.1433	2.4899	2.4585	3.0661	1.0934	1.7675		2.1581	2.4693
C14	1.4359	2.6006	1.5506	2.1786	2.1849	2.1942	2.6208	2.8704	3.5492	2.9218	1.5583	2.1665	2.1581		1.0955
H15	2.0608	3.1303	2.1597	3.0654	2.4964	2.5063	2.8366	2.6502	3.8148	3.2438	2.1626	3.0551	2.4693	1.0955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	108.664	C1	C14	C11	109.148
C1	C14	H15	108.245	N2	C1	C14	178.670
C3	C14	C11	114.553	C3	C14	H15	108.174
H4	C3	H5	108.400	H4	C3	H6	108.864
H4	C3	C14	109.853	H5	C3	H6	107.964
H5	C3	C14	110.350	H6	C3	C14	111.334
C7	C11	H12	109.599	C7	C11	H13	107.610
C7	C11	C14	115.411	H8	C7	H9	108.301
H8	C7	H10	108.532	H8	C7	C11	110.367
H9	C7	H10	107.575	H9	C7	C11	110.012
H10	C7	C11	111.940	C11	C14	H15	107.886
H12	C11	H13	107.951	H12	C11	C14	108.368
H13	C11	C14	107.656

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

using model chemistry: B2PLYP/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
1	C	0.335
2	N	-0.481
3	C	-0.465
4	H	0.173
5	H	0.179
6	H	0.171
7	C	-0.473
8	H	0.156
9	H	0.168
10	H	0.161
11	C	-0.278
12	H	0.166
13	H	0.172
14	C	-0.179
15	H	0.195

	x	y	z
x	9.887	0.484	0.255
y	0.484	7.517	0.110
z	0.255	0.110	6.632

<r²>	199.762
(<r²>)^1/2	14.134

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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