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	hartrees
Energy at 0K	-170.423551
Energy at 298.15K
HF Energy	-170.007122
Nuclear repulsion energy	101.646056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2989	18.93
2	A'	3048	2929	6.05
3	A'	3041	2923	13.95
4	A'	2288	2199	0.11
5	A'	1579	1518	5.87
6	A'	1555	1495	6.22
7	A'	1480	1423	3.21
8	A'	1399	1344	0.80
9	A'	1130	1086	6.69
10	A'	988	950	0.70
11	A'	818	787	0.46
12	A'	569	547	1.61
13	A'	236	227	2.53
14	A"	3117	2996	19.02
15	A"	3081	2961	1.02
16	A"	1575	1514	6.80
17	A"	1349	1296	0.01
18	A"	1175	1129	0.85
19	A"	822	790	3.56
20	A"	431	414	0.00
21	A"	230	222	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	0.556	0.000
C2	0.000	0.829	0.000
C3	-0.780	-0.430	0.000
N4	-1.389	-1.434	0.000
H5	2.081	1.511	0.000
H6	1.823	-0.015	0.893
H7	1.823	-0.015	-0.893
H8	-0.277	1.416	0.888
H9	-0.277	1.416	-0.888

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5618	2.5187	3.5387	1.0985	1.0977	1.0977	2.1960	2.1960
C2	1.5618		1.4814	2.6550	2.1895	2.1989	2.1989	1.1000	1.1000
C3	2.5187	1.4814		1.1737	3.4570	2.7833	2.7833	2.1095	2.1095
N4	3.5387	2.6550	1.1737		4.5504	3.6230	3.6230	3.1852	3.1852
H5	1.0985	2.1895	3.4570	4.5504		1.7866	1.7866	2.5214	2.5214
H6	1.0977	2.1989	2.7833	3.6230	1.7866		1.7855	2.5418	3.1036
H7	1.0977	2.1989	2.7833	3.6230	1.7866	1.7855		3.1036	2.5418
H8	2.1960	1.1000	2.1095	3.1852	2.5214	2.5418	3.1036		1.7763
H9	2.1960	1.1000	2.1095	3.1852	2.5214	3.1036	2.5418	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.692	C1	C2	H8	109.963
C1	C2	H9	109.963	C2	C1	H5	109.548
C2	C1	H6	110.323	C2	C1	H7	110.323
C2	C3	N4	179.465	C3	C2	H8	108.716
C3	C2	H9	108.716	H5	C1	H6	108.886
H5	C1	H7	108.886	H6	C1	H7	108.842
H8	C2	H9	107.690

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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