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	hartrees
Energy at 0K	-171.510312
Energy at 298.15K
HF Energy	-170.996986
Nuclear repulsion energy	103.190813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	2982	23.11
2	A'	3162	2926	7.22
3	A'	3143	2908	19.38
4	A'	2458	2274	4.71
5	A'	1576	1458	8.10
6	A'	1555	1439	4.81
7	A'	1494	1383	2.76
8	A'	1424	1318	3.18
9	A'	1148	1062	4.60
10	A'	1066	986	1.68
11	A'	872	807	1.09
12	A'	573	530	0.89
13	A'	224	207	4.57
14	A"	3230	2989	23.65
15	A"	3201	2962	0.35
16	A"	1570	1453	9.04
17	A"	1354	1253	0.00
18	A"	1175	1087	0.37
19	A"	821	760	3.29
20	A"	411	380	0.43
21	A"	232	215	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.563	0.000
C2	0.000	0.814	0.000
C3	-0.769	-0.436	0.000
N4	-1.358	-1.420	0.000
H5	2.042	1.512	0.000
H6	1.810	0.001	0.881
H7	1.810	0.001	-0.881
H8	-0.296	1.389	0.876
H9	-0.296	1.389	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5300	2.4878	3.4865	1.0879	1.0873	1.0873	2.1701	2.1701
C2	1.5300		1.4679	2.6147	2.1578	2.1708	2.1708	1.0887	1.0887
C3	2.4878	1.4679		1.1468	3.4199	2.7601	2.7601	2.0790	2.0790
N4	3.4865	2.6147	1.1468		4.4896	3.5824	3.5824	3.1283	3.1283
H5	1.0879	2.1578	3.4199	4.4896		1.7639	1.7639	2.4999	2.4999
H6	1.0873	2.1708	2.7601	3.5824	1.7639		1.7621	2.5223	3.0737
H7	1.0873	2.1708	2.7601	3.5824	1.7639	1.7621		3.0737	2.5223
H8	2.1701	1.0887	2.0790	3.1283	2.4999	2.5223	3.0737		1.7513
H9	2.1701	1.0887	2.0790	3.1283	2.4999	3.0737	2.5223	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.155	C1	C2	H8	110.802
C1	C2	H9	110.802	C2	C1	H5	109.880
C2	C1	H6	110.943	C2	C1	H7	110.943
C2	C3	N4	179.321	C3	C2	H8	107.897
C3	C2	H9	107.897	H5	C1	H6	108.370
H5	C1	H7	108.370	H6	C1	H7	108.251
H8	C2	H9	107.086

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

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

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