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	hartrees
Energy at 0K	-171.829358
Energy at 298.15K
HF Energy	-171.020920
Nuclear repulsion energy	103.108123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3140	3008
2	A'	3083	2953
3	A'	3075	2945
4	A'	2312	2214
5	A'	1526	1462
6	A'	1496	1433
7	A'	1431	1371
8	A'	1366	1309
9	A'	1105	1059
10	A'	1038	994
11	A'	849	813
12	A'	540	517
13	A'	210	201
14	A"	3142	3010
15	A"	3106	2976
16	A"	1520	1456
17	A"	1307	1252
18	A"	1125	1078
19	A"	792	759
20	A"	392	376
21	A"	241	231

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.562	0.000
C2	0.000	0.817	0.000
C3	-0.766	-0.430	0.000
N4	-1.357	-1.427	0.000
H5	2.040	1.509	0.000
H6	1.799	-0.002	0.881
H7	1.799	-0.002	-0.881
H8	-0.293	1.392	0.876
H9	-0.293	1.392	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5274	2.4788	3.4858	1.0866	1.0866	1.0866	2.1660	2.1660
C2	1.5274		1.4630	2.6219	2.1539	2.1644	2.1644	1.0879	1.0879
C3	2.4788	1.4630		1.1590	3.4100	2.7454	2.7454	2.0755	2.0755
N4	3.4858	2.6219	1.1590		4.4892	3.5728	3.5728	3.1371	3.1371
H5	1.0866	2.1539	3.4100	4.4892		1.7655	1.7655	2.4946	2.4946
H6	1.0866	2.1644	2.7454	3.5728	1.7655		1.7617	2.5140	3.0671
H7	1.0866	2.1644	2.7454	3.5728	1.7655	1.7617		3.0671	2.5140
H8	2.1660	1.0879	2.0755	3.1371	2.4946	2.5140	3.0671		1.7521
H9	2.1660	1.0879	2.0755	3.1371	2.4946	3.0671	2.5140	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.958	C1	C2	H8	110.708
C1	C2	H9	110.708	C2	C1	H5	109.824
C2	C1	H6	110.657	C2	C1	H7	110.657
C2	C3	N4	179.105	C3	C2	H8	108.006
C3	C2	H9	108.006	H5	C1	H6	108.660
H5	C1	H7	108.660	H6	C1	H7	108.323
H8	C2	H9	107.281

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

using model chemistry: CCSD(T)=FULL/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(T)=FULL/cc-pVTZ

States and conformations

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