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	hartrees
Energy at 0K	-171.734347
Energy at 298.15K
HF Energy	-171.021460
Nuclear repulsion energy	102.970952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2967	17.40
2	A'	3089	2908	6.12
3	A'	3073	2892	14.88
4	A'	2357	2219	1.93
5	A'	1526	1437	4.74
6	A'	1500	1411	4.11
7	A'	1438	1353	1.16
8	A'	1375	1294	3.62
9	A'	1112	1046	3.05
10	A'	1039	978	0.75
11	A'	849	799	0.46
12	A'	545	513	0.56
13	A'	212	199	4.19
14	A"	3157	2971	16.99
15	A"	3127	2943	0.17
16	A"	1520	1430	6.43
17	A"	1311	1234	0.01
18	A"	1132	1066	0.48
19	A"	797	750	2.29
20	A"	388	365	0.41
21	A"	226	213	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.564	0.000
C2	0.000	0.818	0.000
C3	-0.768	-0.434	0.000
N4	-1.359	-1.426	0.000
H5	2.044	1.513	0.000
H6	1.807	-0.000	0.882
H7	1.807	-0.000	-0.882
H8	-0.296	1.393	0.877
H9	-0.296	1.393	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5308	2.4870	3.4920	1.0889	1.0886	1.0886	2.1714	2.1714
C2	1.5308		1.4690	2.6239	2.1592	2.1705	2.1705	1.0898	1.0898
C3	2.4870	1.4690		1.1550	3.4206	2.7559	2.7559	2.0811	2.0811
N4	3.4920	2.6239	1.1550		4.4971	3.5826	3.5826	3.1383	3.1383
H5	1.0889	2.1592	3.4206	4.4971		1.7676	1.7676	2.5018	2.5018
H6	1.0886	2.1705	2.7559	3.5826	1.7676		1.7643	2.5217	3.0750
H7	1.0886	2.1705	2.7559	3.5826	1.7676	1.7643		3.0750	2.5217
H8	2.1714	1.0898	2.0811	3.1383	2.5018	2.5217	3.0750		1.7550
H9	2.1714	1.0898	2.0811	3.1383	2.5018	3.0750	2.5217	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.986	C1	C2	H8	110.783
C1	C2	H9	110.783	C2	C1	H5	109.869
C2	C1	H6	110.785	C2	C1	H7	110.785
C2	C3	N4	179.274	C3	C2	H8	107.923
C3	C2	H9	107.923	H5	C1	H6	108.539
H5	C1	H7	108.539	H6	C1	H7	108.256
H8	C2	H9	107.258

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

using model chemistry: CCSD/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: CCSD/cc-pVTZ

States and conformations

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