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	hartrees
Energy at 0K	-171.631676
Energy at 298.15K
HF Energy	-171.002367
Nuclear repulsion energy	102.526955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3150	21.50
2	A'	3087	3087	8.09
3	A'	3070	3070	17.40
4	A'	2349	2349	0.56
5	A'	1527	1527	4.80
6	A'	1503	1503	3.62
7	A'	1446	1446	1.09
8	A'	1380	1380	3.52
9	A'	1115	1115	2.69
10	A'	1041	1041	0.90
11	A'	850	850	0.77
12	A'	544	544	0.61
13	A'	213	213	3.95
14	A"	3156	3156	22.34
15	A"	3127	3127	0.48
16	A"	1522	1522	6.32
17	A"	1311	1311	0.03
18	A"	1135	1135	0.52
19	A"	801	801	1.82
20	A"	389	389	0.28
21	A"	231	231	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.568	0.000
C2	0.000	0.820	0.000
C3	-0.771	-0.437	0.000
N4	-1.365	-1.433	0.000
H5	2.051	1.524	0.000
H6	1.813	0.001	0.887
H7	1.813	0.001	-0.887
H8	-0.296	1.397	0.883
H9	-0.296	1.397	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5371	2.4986	3.5081	1.0947	1.0942	1.0942	2.1799	2.1799
C2	1.5371		1.4748	2.6345	2.1680	2.1787	2.1787	1.0953	1.0953
C3	2.4986	1.4748		1.1597	3.4361	2.7677	2.7677	2.0901	2.0901
N4	3.5081	2.6345	1.1597		4.5176	3.5982	3.5982	3.1514	3.1514
H5	1.0947	2.1680	3.4361	4.5176		1.7780	1.7780	2.5107	2.5107
H6	1.0942	2.1787	2.7677	3.5982	1.7780		1.7748	2.5298	3.0876
H7	1.0942	2.1787	2.7677	3.5982	1.7780	1.7748		3.0876	2.5298
H8	2.1799	1.0953	2.0901	3.1514	2.5107	2.5298	3.0876		1.7652
H9	2.1799	1.0953	2.0901	3.1514	2.5107	3.0876	2.5298	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.095	C1	C2	H8	110.685
C1	C2	H9	110.685	C2	C1	H5	109.786
C2	C1	H6	110.661	C2	C1	H7	110.661
C2	C3	N4	179.261	C3	C2	H8	107.911
C3	C2	H9	107.911	H5	C1	H6	108.641
H5	C1	H7	108.641	H6	C1	H7	108.393
H8	C2	H9	107.373

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

using model chemistry: CCSD/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: CCSD/6-311G**

States and conformations

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