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	hartrees
Energy at 0K	-171.762144
Energy at 298.15K
HF Energy	-171.017704
Nuclear repulsion energy	102.675650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3132	2987
2	A'	3060	2918
3	A'	3049	2908
4	A'	2280	2174
5	A'	1516	1446
6	A'	1486	1417
7	A'	1424	1358
8	A'	1355	1293
9	A'	1096	1045
10	A'	1024	977
11	A'	838	799
12	A'	533	508
13	A'	204	195
14	A"	3136	2990
15	A"	3101	2957
16	A"	1509	1439
17	A"	1293	1234
18	A"	1116	1065
19	A"	785	749
20	A"	375	358
21	A"	223	213

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.560	0.000
C2	0.000	0.824	0.000
C3	-0.772	-0.429	0.000
N4	-1.359	-1.432	0.000
H5	2.052	1.508	0.000
H6	1.805	-0.007	0.885
H7	1.805	-0.007	-0.885
H8	-0.293	1.401	0.880
H9	-0.293	1.401	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5347	2.4886	3.4946	1.0912	1.0910	1.0910	2.1772	2.1772
C2	1.5347		1.4712	2.6335	2.1630	2.1753	2.1753	1.0929	1.0929
C3	2.4886	1.4712		1.1625	3.4242	2.7571	2.7571	2.0866	2.0866
N4	3.4946	2.6335	1.1625		4.5034	3.5814	3.5814	3.1528	3.1528
H5	1.0912	2.1630	3.4242	4.5034		1.7721	1.7721	2.5067	2.5067
H6	1.0910	2.1753	2.7571	3.5814	1.7721		1.7691	2.5273	3.0824
H7	1.0910	2.1753	2.7571	3.5814	1.7721	1.7691		3.0824	2.5273
H8	2.1772	1.0929	2.0866	3.1528	2.5067	2.5273	3.0824		1.7602
H9	2.1772	1.0929	2.0866	3.1528	2.5067	3.0824	2.5273	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.753	C1	C2	H8	110.786
C1	C2	H9	110.786	C2	C1	H5	109.764
C2	C1	H6	110.743	C2	C1	H7	110.743
C2	C3	N4	178.712	C3	C2	H8	108.031
C3	C2	H9	108.031	H5	C1	H6	108.594
H5	C1	H7	108.594	H6	C1	H7	108.340
H8	C2	H9	107.286

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

using model chemistry: QCISD(T)/6-311+G(3df,2p)

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: QCISD(T)/6-311+G(3df,2p)

States and conformations

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