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	hartrees
Energy at 0K	-170.418360
Energy at 298.15K
HF Energy	-170.007784
Nuclear repulsion energy	101.793799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3036	18.42
2	A'	3058	2974	6.49
3	A'	3054	2969	13.00
4	A'	2321	2256	0.28
5	A'	1583	1539	6.15
6	A'	1560	1517	6.30
7	A'	1485	1444	3.68
8	A'	1405	1366	0.80
9	A'	1135	1103	6.67
10	A'	998	970	0.76
11	A'	827	804	0.41
12	A'	572	556	1.57
13	A'	237	231	2.55
14	A"	3130	3043	18.50
15	A"	3092	3006	1.24
16	A"	1579	1535	6.99
17	A"	1353	1316	0.00
18	A"	1179	1146	0.83
19	A"	825	802	3.64
20	A"	433	421	0.00
21	A"	231	225	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.536	0.554	0.000
C2	0.000	0.827	0.000
C3	-0.780	-0.430	0.000
N4	-1.387	-1.430	0.000
H5	2.079	1.509	0.000
H6	1.822	-0.017	0.892
H7	1.822	-0.017	-0.892
H8	-0.276	1.414	0.887
H9	-0.276	1.414	-0.887

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5602	2.5165	3.5333	1.0979	1.0971	1.0971	2.1939	2.1939
C2	1.5602		1.4791	2.6494	2.1879	2.1971	2.1971	1.0995	1.0995
C3	2.5165	1.4791		1.1704	3.4541	2.7814	2.7814	2.1076	2.1076
N4	3.5333	2.6494	1.1704		4.5444	3.6183	3.6183	3.1801	3.1801
H5	1.0979	2.1879	3.4541	4.5444		1.7855	1.7855	2.5190	2.5190
H6	1.0971	2.1971	2.7814	3.6183	1.7855		1.7844	2.5398	3.1013
H7	1.0971	2.1971	2.7814	3.6183	1.7855	1.7844		3.1013	2.5398
H8	2.1939	1.0995	2.1076	3.1801	2.5190	2.5398	3.1013		1.7750
H9	2.1939	1.0995	2.1076	3.1801	2.5190	3.1013	2.5398	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.750	C1	C2	H8	109.933
C1	C2	H9	109.933	C2	C1	H5	109.569
C2	C1	H6	110.328	C2	C1	H7	110.328
C2	C3	N4	179.439	C3	C2	H8	108.741
C3	C2	H9	108.741	H5	C1	H6	108.876
H5	C1	H7	108.876	H6	C1	H7	108.830
H8	C2	H9	107.639

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

using model chemistry: CCD/3-21G

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/3-21G

States and conformations

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