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	hartrees
Energy at 0K	-169.117647
Energy at 298.15K
HF Energy	-168.836849
Nuclear repulsion energy	99.732252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3167	0.76
2	A'	3404	3026	0.30
3	A'	3383	3007	1.14
4	A'	2122	1886	37.50
5	A'	1729	1537	1.43
6	A'	1685	1498	1.00
7	A'	1614	1435	0.31
8	A'	1507	1340	7.60
9	A'	1213	1078	2.27
10	A'	1116	992	0.47
11	A'	876	779	0.05
12	A'	536	477	0.60
13	A'	210	187	2.10
14	A"	3566	3170	0.77
15	A"	3513	3122	0.00
16	A"	1723	1532	1.98
17	A"	1422	1264	0.02
18	A"	1236	1099	0.39
19	A"	870	774	2.79
20	A"	363	323	0.31
21	A"	216	192	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.544	0.605	0.000
C2	0.000	0.850	0.000
C3	-0.778	-0.450	0.000
N4	-1.397	-1.507	0.000
H5	2.073	1.573	0.000
H6	1.848	0.038	0.896
H7	1.848	0.038	-0.896
H8	-0.292	1.435	0.895
H9	-0.292	1.435	-0.895

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5633	2.5501	3.6211	1.1033	1.1030	1.1030	2.2049	2.2049
C2	1.5633		1.5143	2.7398	2.1954	2.2084	2.2084	1.1084	1.1084
C3	2.5501	1.5143		1.2255	3.4954	2.8169	2.8169	2.1422	2.1422
N4	3.6211	2.7398	1.2255		4.6401	3.7042	3.7042	3.2679	3.2679
H5	1.1033	2.1954	3.4954	4.6401		1.7920	1.7920	2.5321	2.5321
H6	1.1030	2.2084	2.8169	3.7042	1.7920		1.7917	2.5561	3.1208
H7	1.1030	2.2084	2.8169	3.7042	1.7920	1.7917		3.1208	2.5561
H8	2.2049	1.1084	2.1422	3.2679	2.5321	2.5561	3.1208		1.7891
H9	2.2049	1.1084	2.1422	3.2679	2.5321	3.1208	2.5561	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.903	C1	C2	H8	110.061
C1	C2	H9	110.061	C2	C1	H5	109.623
C2	C1	H6	110.649	C2	C1	H7	110.649
C2	C3	N4	179.460	C3	C2	H8	108.540
C3	C2	H9	108.540	H5	C1	H6	108.625
H5	C1	H7	108.625	H6	C1	H7	108.614
H8	C2	H9	107.620

All results from a given calculation for C₂H₅CN (ethyl cyanide)

using model chemistry: MP2=FULL/STO-3G

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 C2H5CN (ethyl cyanide)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₂H₅CN (ethyl cyanide)