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	hartrees
Energy at 0K	-171.657281
Energy at 298.15K
HF Energy	-171.000998
Nuclear repulsion energy	102.279268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3135	3024
2	A'	3067	2959
3	A'	3053	2945
4	A'	2284	2204
5	A'	1516	1462
6	A'	1489	1437
7	A'	1431	1380
8	A'	1363	1315
9	A'	1102	1063
10	A'	1029	993
11	A'	840	810
12	A'	533	514
13	A'	207	199
14	A"	3140	3030
15	A"	3108	2998
16	A"	1511	1457
17	A"	1298	1252
18	A"	1122	1083
19	A"	792	764
20	A"	378	364
21	A"	225	217

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.567	0.000
C2	0.000	0.824	0.000
C3	-0.774	-0.433	0.000
N4	-1.365	-1.439	0.000
H5	2.056	1.522	0.000
H6	1.813	-0.002	0.889
H7	1.813	-0.002	-0.889
H8	-0.295	1.403	0.884
H9	-0.295	1.403	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5398	2.5006	3.5127	1.0960	1.0955	1.0955	2.1833	2.1833
C2	1.5398		1.4764	2.6433	2.1709	2.1812	2.1812	1.0970	1.0970
C3	2.5006	1.4764		1.1670	3.4393	2.7685	2.7685	2.0935	2.0935
N4	3.5127	2.6433	1.1670		4.5247	3.5993	3.5993	3.1632	3.1632
H5	1.0960	2.1709	3.4393	4.5247		1.7809	1.7809	2.5139	2.5139
H6	1.0955	2.1812	2.7685	3.5993	1.7809		1.7777	2.5325	3.0914
H7	1.0955	2.1812	2.7685	3.5993	1.7809	1.7777		3.0914	2.5325
H8	2.1833	1.0970	2.0935	3.1632	2.5139	2.5325	3.0914		1.7683
H9	2.1833	1.0970	2.0935	3.1632	2.5139	3.0914	2.5325	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.987	C1	C2	H8	110.666
C1	C2	H9	110.666	C2	C1	H5	109.748
C2	C1	H6	110.588	C2	C1	H7	110.588
C2	C3	N4	178.854	C3	C2	H8	107.973
C3	C2	H9	107.973	H5	C1	H6	108.707
H5	C1	H7	108.707	H6	C1	H7	108.451
H8	C2	H9	107.406

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

using model chemistry: CCSD(T)/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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All results from a given calculation for C2H5CN (ethyl cyanide)

using model chemistry: CCSD(T)/6-311G**

States and conformations

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