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	hartrees
Energy at 0K	-171.779732
Energy at 298.15K
HF Energy	-171.021731
Nuclear repulsion energy	102.668124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3129	3025
2	A'	3061	2960
3	A'	3047	2946
4	A'	2277	2201
5	A'	1515	1465
6	A'	1486	1437
7	A'	1423	1376
8	A'	1354	1309
9	A'	1098	1061
10	A'	1025	991
11	A'	838	810
12	A'	531	513
13	A'	203	197
14	A"	3133	3029
15	A"	3101	2998
16	A"	1509	1459
17	A"	1297	1254
18	A"	1118	1081
19	A"	786	760
20	A"	372	360
21	A"	222	215

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.562	0.000
C2	0.000	0.823	0.000
C3	-0.771	-0.430	0.000
N4	-1.360	-1.433	0.000
H5	2.050	1.511	0.000
H6	1.805	-0.006	0.885
H7	1.805	-0.006	-0.885
H8	-0.293	1.400	0.880
H9	-0.293	1.400	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5344	2.4887	3.4966	1.0912	1.0910	1.0910	2.1764	2.1764
C2	1.5344		1.4706	2.6339	2.1623	2.1744	2.1744	1.0925	1.0925
C3	2.4887	1.4706		1.1634	3.4238	2.7566	2.7566	2.0853	2.0853
N4	3.4966	2.6339	1.1634		4.5049	3.5832	3.5832	3.1519	3.1519
H5	1.0912	2.1623	3.4238	4.5049		1.7728	1.7728	2.5057	2.5057
H6	1.0910	2.1744	2.7566	3.5832	1.7728		1.7692	2.5257	3.0813
H7	1.0910	2.1744	2.7566	3.5832	1.7728	1.7692		3.0813	2.5257
H8	2.1764	1.0925	2.0853	3.1519	2.5057	2.5257	3.0813		1.7606
H9	2.1764	1.0925	2.0853	3.1519	2.5057	3.0813	2.5257	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.806	C1	C2	H8	110.766
C1	C2	H9	110.766	C2	C1	H5	109.729
C2	C1	H6	110.700	C2	C1	H7	110.700
C2	C3	N4	178.823	C3	C2	H8	107.983
C3	C2	H9	107.983	H5	C1	H6	108.652
H5	C1	H7	108.652	H6	C1	H7	108.348
H8	C2	H9	107.367

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

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

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-pVTZ

States and conformations

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