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	hartrees
Energy at 0K	-171.613409
Energy at 298.15K
HF Energy	-170.980014
Nuclear repulsion energy	101.979523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	20.51
2	A'	3077	3077	7.69
3	A'	3061	3061	17.12
4	A'	2321	2321	1.57
5	A'	1498	1498	3.83
6	A'	1474	1474	3.56
7	A'	1416	1416	0.84
8	A'	1350	1350	4.79
9	A'	1098	1098	2.57
10	A'	1035	1035	0.85
11	A'	843	843	0.62
12	A'	535	535	0.48
13	A'	207	207	4.47
14	A"	3149	3149	20.36
15	A"	3121	3121	0.38
16	A"	1492	1492	5.84
17	A"	1289	1289	0.03
18	A"	1114	1114	0.47
19	A"	786	786	1.79
20	A"	380	380	0.49
21	A"	222	222	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.572	0.000
C2	0.000	0.827	0.000
C3	-0.774	-0.437	0.000
N4	-1.367	-1.446	0.000
H5	2.057	1.532	0.000
H6	1.819	0.002	0.893
H7	1.819	0.002	-0.893
H8	-0.298	1.407	0.888
H9	-0.298	1.407	-0.888

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5403	2.5048	3.5212	1.1012	1.1009	1.1009	2.1885	2.1885
C2	1.5403		1.4823	2.6525	2.1744	2.1881	2.1881	1.1018	1.1018
C3	2.5048	1.4823		1.1704	3.4484	2.7773	2.7773	2.1012	2.1012
N4	3.5212	2.6525	1.1704		4.5380	3.6117	3.6117	3.1733	3.1733
H5	1.1012	2.1744	3.4484	4.5380		1.7879	1.7879	2.5203	2.5203
H6	1.1009	2.1881	2.7773	3.6117	1.7879		1.7859	2.5413	3.1033
H7	1.1009	2.1881	2.7773	3.6117	1.7879	1.7859		3.1033	2.5413
H8	2.1885	1.1018	2.1012	3.1733	2.5203	2.5413	3.1033		1.7764
H9	2.1885	1.1018	2.1012	3.1733	2.5203	3.1033	2.5413	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.918	C1	C2	H8	110.757
C1	C2	H9	110.757	C2	C1	H5	109.686
C2	C1	H6	110.777	C2	C1	H7	110.777
C2	C3	N4	178.975	C3	C2	H8	107.898
C3	C2	H9	107.898	H5	C1	H6	108.567
H5	C1	H7	108.567	H6	C1	H7	108.402
H8	C2	H9	107.437

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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