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	hartrees
Energy at 0K	-250.161432
Energy at 298.15K	-250.170877
HF Energy	-249.120923
Nuclear repulsion energy	220.797365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3034	11.24
2	A	3177	3023	17.83
3	A	3175	3021	16.26
4	A	3165	3012	21.80
5	A	3135	2983	5.58
6	A	3090	2940	9.84
7	A	3086	2937	19.10
8	A	3080	2931	7.94
9	A	3078	2929	5.51
10	A	2195	2088	0.08
11	A	1527	1453	2.13
12	A	1517	1443	10.77
13	A	1513	1440	7.23
14	A	1509	1436	8.26
15	A	1496	1423	0.38
16	A	1421	1352	3.15
17	A	1416	1347	5.29
18	A	1381	1314	0.34
19	A	1353	1287	1.05
20	A	1323	1259	1.85
21	A	1288	1225	0.91
22	A	1194	1136	1.71
23	A	1159	1103	0.22
24	A	1124	1070	4.14
25	A	1068	1016	1.39
26	A	1008	959	1.44
27	A	978	931	3.70
28	A	914	870	0.42
29	A	818	779	0.48
30	A	776	738	2.61
31	A	557	530	0.03
32	A	531	505	0.61
33	A	398	379	0.19
34	A	319	303	0.56
35	A	292	278	0.09
36	A	218	207	0.06
37	A	200	190	2.35
38	A	158	150	5.35
39	A	90	85	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.517	-0.269	0.133
N2	-2.588	-0.680	-0.107
C3	-0.007	1.633	-0.155
H4	-0.123	1.647	-1.238
H5	-0.761	2.286	0.279
H6	0.974	2.029	0.096
C7	2.290	-0.429	0.064
H8	2.448	-0.377	1.141
H9	2.959	-1.189	-0.335
H10	2.584	0.526	-0.367
C11	0.844	-0.775	-0.257
H12	0.685	-0.785	-1.337
H13	0.617	-1.779	0.104
C14	-0.154	0.205	0.373
H15	-0.003	0.207	1.456

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1716	2.4458	2.7385	2.6685	3.3888	3.8112	4.0925	4.5934	4.2071	2.4456	2.6979	2.6143	1.4630	2.0659
N2	1.1716		3.4655	3.5735	3.5040	4.4786	4.8874	5.1970	5.5747	5.3166	3.4359	3.4980	3.3947	2.6338	3.1481
C3	2.4458	3.4655		1.0890	1.0875	1.0870	3.0946	3.4278	4.0979	2.8256	2.5563	2.7790	3.4782	1.5294	2.1513
H4	2.7385	3.5735	1.0890		1.7649	1.7683	3.4390	4.0457	4.2843	3.0563	2.7868	2.5650	3.7532	2.1626	3.0570
H5	2.6685	3.5040	1.0875	1.7649		1.7631	4.0897	4.2585	5.1272	3.8344	3.4975	3.7592	4.2956	2.1692	2.5061
H6	3.3888	4.4786	1.0870	1.7683	1.7631		2.7879	3.0089	3.8050	2.2506	2.8290	3.1705	3.8240	2.1615	2.4736
C7	3.8112	4.8874	3.0946	3.4390	4.0897	2.7879		1.0899	1.0880	1.0877	1.5218	2.1597	2.1504	2.5442	2.7573
H8	4.0925	5.1970	3.4278	4.0457	4.2585	3.0089	1.0899		1.7600	1.7631	2.1649	3.0680	2.5284	2.7749	2.5396
H9	4.5934	5.5747	4.0979	4.2843	5.1272	3.8050	1.0880	1.7600		1.7555	2.1568	2.5171	2.4546	3.4838	3.7324
H10	4.2071	5.3166	2.8256	3.0563	3.8344	2.2506	1.0877	1.7631	1.7555		2.1758	2.5026	3.0662	2.8544	3.1808
C11	2.4456	3.4359	2.5563	2.7868	3.4975	2.8290	1.5218	2.1649	2.1568	2.1758		1.0915	1.0901	1.5345	2.1487
H12	2.6979	3.4980	2.7790	2.5650	3.7592	3.1705	2.1597	3.0680	2.5171	2.5026	1.0915		1.7514	2.1473	3.0428
H13	2.6143	3.3947	3.4782	3.7532	4.2956	3.8240	2.1504	2.5284	2.4546	3.0662	1.0901	1.7514		2.1460	2.4818
C14	1.4630	2.6338	1.5294	2.1626	2.1692	2.1615	2.5442	2.7749	3.4838	2.8544	1.5345	2.1473	2.1460		1.0930
H15	2.0659	3.1481	2.1513	3.0570	2.5061	2.4736	2.7573	2.5396	3.7324	3.1808	2.1487	3.0428	2.4818	1.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.614	C1	C14	C11	109.324
C1	C14	H15	106.959	N2	C1	C14	177.022
C3	C14	C11	113.091	C3	C14	H15	109.108
H4	C3	H5	108.368	H4	C3	H6	108.715
H4	C3	C14	110.231	H5	C3	H6	108.357
H5	C3	C14	110.844	H6	C3	C14	110.261
C7	C11	H12	110.381	C7	C11	H13	109.729
C7	C11	C14	112.696	H8	C7	H9	107.824
H8	C7	H10	108.124	H8	C7	C11	110.893
H9	C7	H10	107.580	H9	C7	C11	110.357
H10	C7	C11	111.906	C11	C14	H15	108.555
H12	C11	H13	106.802	H12	C11	C14	108.530
H13	C11	C14	108.510

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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