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	hartrees
Energy at 0K	-171.576144
Energy at 298.15K
HF Energy	-170.972697
Nuclear repulsion energy	101.922440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	2998	18.52
2	A'	3091	2928	7.85
3	A'	3076	2914	18.49
4	A'	2341	2217	0.47
5	A'	1504	1424	4.16
6	A'	1478	1400	3.30
7	A'	1424	1349	0.43
8	A'	1363	1291	4.90
9	A'	1105	1047	2.45
10	A'	1043	988	1.05
11	A'	850	805	0.67
12	A'	535	507	0.61
13	A'	210	199	3.51
14	A"	3170	3003	18.40
15	A"	3137	2972	1.14
16	A"	1496	1417	5.81
17	A"	1295	1226	0.01
18	A"	1118	1059	0.58
19	A"	790	748	2.19
20	A"	384	364	0.19
21	A"	229	217	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.578	0.000
C2	0.000	0.825	0.000
C3	-0.772	-0.441	0.000
N4	-1.368	-1.448	0.000
H5	2.055	1.542	0.000
H6	1.823	0.007	0.894
H7	1.823	0.007	-0.894
H8	-0.302	1.407	0.888
H9	-0.302	1.407	-0.888

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5386	2.5069	3.5264	1.1035	1.1035	1.1035	2.1892	2.1892
C2	1.5386		1.4823	2.6528	2.1764	2.1886	2.1886	1.1044	1.1044
C3	2.5069	1.4823		1.1705	3.4530	2.7810	2.7810	2.1032	2.1032
N4	3.5264	2.6528	1.1705		4.5449	3.6192	3.6192	3.1744	3.1744
H5	1.1035	2.1764	3.4530	4.5449		1.7914	1.7914	2.5225	2.5225
H6	1.1035	2.1886	2.7810	3.6192	1.7914		1.7889	2.5444	3.1069
H7	1.1035	2.1886	2.7810	3.6192	1.7914	1.7889		3.1069	2.5444
H8	2.1892	1.1044	2.1032	3.1744	2.5225	2.5444	3.1069		1.7770
H9	2.1892	1.1044	2.1032	3.1744	2.5225	3.1069	2.5444	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.157	C1	C2	H8	110.778
C1	C2	H9	110.778	C2	C1	H5	109.832
C2	C1	H6	110.791	C2	C1	H7	110.791
C2	C3	N4	179.190	C3	C2	H8	107.904
C3	C2	H9	107.904	H5	C1	H6	108.528
H5	C1	H7	108.528	H6	C1	H7	108.301
H8	C2	H9	107.124

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

using model chemistry: CCSD/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/cc-pVDZ

States and conformations

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