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	hartrees
Energy at 0K	-171.628574
Energy at 298.15K
HF Energy	-170.978055
Nuclear repulsion energy	101.598366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3121	3052
2	A'	3049	2981
3	A'	3036	2968
4	A'	2246	2196
5	A'	1484	1451
6	A'	1456	1424
7	A'	1397	1366
8	A'	1330	1300
9	A'	1083	1059
10	A'	1020	997
11	A'	830	812
12	A'	520	508
13	A'	199	195
14	A"	3126	3056
15	A"	3094	3025
16	A"	1479	1446
17	A"	1273	1245
18	A"	1099	1075
19	A"	775	758
20	A"	365	357
21	A"	217	212

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	0.572	0.000
C2	0.000	0.832	0.000
C3	-0.777	-0.435	0.000
N4	-1.370	-1.454	0.000
H5	2.063	1.535	0.000
H6	1.822	0.001	0.895
H7	1.822	0.001	-0.895
H8	-0.298	1.414	0.891
H9	-0.298	1.414	-0.891

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5449	2.5106	3.5319	1.1039	1.1036	1.1036	2.1944	2.1944
C2	1.5449		1.4861	2.6651	2.1795	2.1935	2.1935	1.1048	1.1048
C3	2.5106	1.4861		1.1792	3.4562	2.7828	2.7828	2.1074	2.1074
N4	3.5319	2.6651	1.1792		4.5519	3.6200	3.6200	3.1888	3.1888
H5	1.1039	2.1795	3.4562	4.5519		1.7929	1.7929	2.5258	2.5258
H6	1.1036	2.1935	2.7828	3.6200	1.7929		1.7908	2.5473	3.1111
H7	1.1036	2.1935	2.7828	3.6200	1.7929	1.7908		3.1111	2.5473
H8	2.1944	1.1048	2.1074	3.1888	2.5258	2.5473	3.1111		1.7813
H9	2.1944	1.1048	2.1074	3.1888	2.5258	3.1111	2.5473	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.840	C1	C2	H8	110.735
C1	C2	H9	110.735	C2	C1	H5	109.611
C2	C1	H6	110.735	C2	C1	H7	110.735
C2	C3	N4	178.678	C3	C2	H8	107.955
C3	C2	H9	107.955	H5	C1	H6	108.622
H5	C1	H7	108.622	H6	C1	H7	108.458
H8	C2	H9	107.454

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ

States and conformations

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