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	hartrees
Energy at 0K	-171.600444
Energy at 298.15K
HF Energy	-170.980746
Nuclear repulsion energy	101.974331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	19.95
2	A'	3073	3073	7.92
3	A'	3058	3058	16.25
4	A'	2337	2337	1.40
5	A'	1498	1498	4.02
6	A'	1470	1470	3.68
7	A'	1414	1414	0.86
8	A'	1352	1352	4.71
9	A'	1098	1098	2.64
10	A'	1036	1036	0.94
11	A'	845	845	0.59
12	A'	536	536	0.51
13	A'	209	209	4.40
14	A"	3148	3148	19.65
15	A"	3118	3118	0.48
16	A"	1492	1492	5.90
17	A"	1289	1289	0.03
18	A"	1115	1115	0.48
19	A"	782	782	1.85
20	A"	380	380	0.48
21	A"	221	221	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.572	0.000
C2	0.000	0.826	0.000
C3	-0.775	-0.438	0.000
N4	-1.368	-1.445	0.000
H5	2.057	1.534	0.000
H6	1.822	0.003	0.893
H7	1.822	0.003	-0.893
H8	-0.299	1.406	0.888
H9	-0.299	1.406	-0.888

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5416	2.5077	3.5233	1.1013	1.1010	1.1010	2.1894	2.1894
C2	1.5416		1.4824	2.6511	2.1755	2.1895	2.1895	1.1020	1.1020
C3	2.5077	1.4824		1.1688	3.4507	2.7810	2.7810	2.1015	2.1015
N4	3.5233	2.6511	1.1688		4.5394	3.6152	3.6152	3.1720	3.1720
H5	1.1013	2.1755	3.4507	4.5394		1.7880	1.7880	2.5207	2.5207
H6	1.1010	2.1895	2.7810	3.6152	1.7880		1.7860	2.5428	3.1044
H7	1.1010	2.1895	2.7810	3.6152	1.7880	1.7860		3.1044	2.5428
H8	2.1894	1.1020	2.1015	3.1720	2.5207	2.5428	3.1044		1.7760
H9	2.1894	1.1020	2.1015	3.1720	2.5207	3.1044	2.5428	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.035	C1	C2	H8	110.729
C1	C2	H9	110.729	C2	C1	H5	109.679
C2	C1	H6	110.793	C2	C1	H7	110.793
C2	C3	N4	179.007	C3	C2	H8	107.899
C3	C2	H9	107.899	H5	C1	H6	108.558
H5	C1	H7	108.558	H6	C1	H7	108.395
H8	C2	H9	107.369

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

using model chemistry: CCD/daug-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: CCD/daug-cc-pVDZ

States and conformations

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