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	hartrees
Energy at 0K	-249.836718
Energy at 298.15K	-249.846219
HF Energy	-249.025294
Nuclear repulsion energy	219.665272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3035	13.50
2	A	3208	3025	13.40
3	A	3205	3022	26.25
4	A	3194	3012	22.36
5	A	3160	2980	8.69
6	A	3116	2939	10.60
7	A	3110	2933	23.89
8	A	3108	2931	6.80
9	A	3094	2918	2.76
10	A	2203	2078	0.21
11	A	1575	1486	3.21
12	A	1567	1477	10.80
13	A	1561	1472	8.02
14	A	1557	1468	7.45
15	A	1548	1460	0.22
16	A	1474	1390	3.29
17	A	1468	1384	5.97
18	A	1426	1345	0.36
19	A	1393	1314	0.99
20	A	1358	1280	1.59
21	A	1326	1251	1.12
22	A	1229	1159	1.86
23	A	1183	1116	0.11
24	A	1150	1085	5.98
25	A	1089	1027	1.09
26	A	1033	974	0.95
27	A	1005	947	5.02
28	A	929	876	0.28
29	A	836	788	0.72
30	A	789	744	3.21
31	A	557	525	0.17
32	A	536	505	0.86
33	A	410	387	0.30
34	A	324	306	0.56
35	A	298	281	0.13
36	A	226	213	0.08
37	A	202	191	2.40
38	A	159	150	5.32
39	A	90	84	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.518	-0.287	0.123
N2	-2.609	-0.677	-0.095
C3	-0.016	1.637	-0.152
H4	-0.138	1.661	-1.238
H5	-0.776	2.283	0.295
H6	0.968	2.038	0.100
C7	2.304	-0.427	0.072
H8	2.455	-0.396	1.156
H9	2.976	-1.184	-0.339
H10	2.603	0.540	-0.341
C11	0.857	-0.769	-0.267
H12	0.710	-0.766	-1.353
H13	0.627	-1.782	0.081
C14	-0.154	0.202	0.365
H15	0.002	0.202	1.453

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1797	2.4558	2.7481	2.6799	3.4036	3.8244	4.1066	4.6058	4.2284	2.4545	2.7153	2.6151	1.4692	2.0776
N2	1.1797		3.4760	3.5891	3.5035	4.4953	4.9223	5.2246	5.6137	5.3582	3.4720	3.5511	3.4247	2.6487	3.1605
C3	2.4558	3.4760		1.0935	1.0926	1.0921	3.1130	3.4572	4.1170	2.8462	2.5619	2.7828	3.4866	1.5317	2.1526
H4	2.7481	3.5891	1.0935		1.7733	1.7764	3.4698	4.0854	4.3134	3.0949	2.7999	2.5736	3.7657	2.1685	3.0644
H5	2.6799	3.5035	1.0926	1.7733		1.7715	4.1076	4.2844	5.1477	3.8548	3.5062	3.7707	4.3051	2.1729	2.5045
H6	3.4036	4.4953	1.0921	1.7764	1.7715		2.8036	3.0419	3.8224	2.2614	2.8329	3.1684	3.8351	2.1680	2.4768
C7	3.8244	4.9223	3.1130	3.4698	4.1076	2.8036		1.0945	1.0933	1.0926	1.5246	2.1646	2.1555	2.5533	2.7566
H8	4.1066	5.2246	3.4572	4.0854	4.2844	3.0419	1.0945		1.7681	1.7712	2.1718	3.0784	2.5332	2.7908	2.5426
H9	4.6058	5.6137	4.1170	4.3134	5.1477	3.8224	1.0933	1.7681		1.7639	2.1604	2.5175	2.4593	3.4946	3.7386
H10	4.2284	5.3582	2.8462	3.0949	3.8548	2.2614	1.0926	1.7712	1.7639		2.1830	2.5122	3.0772	2.8657	3.1775
C11	2.4545	3.4720	2.5619	2.7999	3.5062	2.8329	1.5246	2.1718	2.1604	2.1830		1.0962	1.0953	1.5374	2.1519
H12	2.7153	3.5511	2.7828	2.5736	3.7707	3.1684	2.1646	3.0784	2.5175	2.5122	1.0962		1.7592	2.1532	3.0514
H13	2.6151	3.4247	3.4866	3.7657	4.3051	3.8351	2.1555	2.5332	2.4593	3.0772	1.0953	1.7592		2.1508	2.4919
C14	1.4692	2.6487	1.5317	2.1685	2.1729	2.1680	2.5533	2.7908	3.4946	2.8657	1.5374	2.1532	2.1508		1.0983
H15	2.0776	3.1605	2.1526	3.0644	2.5045	2.4768	2.7566	2.5426	3.7386	3.1775	2.1519	3.0514	2.4919	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.826	C1	C14	C11	109.431
C1	C14	H15	107.154	N2	C1	C14	178.823
C3	C14	C11	113.181	C3	C14	H15	108.748
H4	C3	H5	108.425	H4	C3	H6	108.732
H4	C3	C14	110.269	H5	C3	H6	108.365
H5	C3	C14	110.673	H6	C3	C14	110.314
C7	C11	H12	110.299	C7	C11	H13	109.632
C7	C11	C14	112.995	H8	C7	H9	107.836
H8	C7	H10	108.156	H8	C7	C11	110.972
H9	C7	H10	107.599	H9	C7	C11	110.138
H10	C7	C11	111.984	C11	C14	H15	108.310
H12	C11	H13	106.785	H12	C11	C14	108.527
H13	C11	C14	108.393

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

using model chemistry: MP2/6-31G*

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

using model chemistry: MP2/6-31G*

States and conformations

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