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	hartrees
Energy at 0K	-170.882303
Energy at 298.15K
HF Energy	-170.746726
Nuclear repulsion energy	102.257386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3013	16.36
2	A'	3094	2946	15.23
3	A'	3093	2944	3.63
4	A'	2273	2164	0.14
5	A'	1589	1512	7.02
6	A'	1559	1484	7.74
7	A'	1486	1415	4.05
8	A'	1401	1333	1.17
9	A'	1138	1083	7.65
10	A'	1005	957	0.36
11	A'	839	799	0.11
12	A'	587	559	1.89
13	A'	241	230	2.34
14	A"	3173	3020	15.54
15	A"	3128	2978	0.83
16	A"	1584	1508	8.38
17	A"	1358	1293	0.00
18	A"	1178	1122	0.88
19	A"	830	790	4.79
20	A"	448	427	0.05
21	A"	229	218	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.549	0.000
C2	0.000	0.822	0.000
C3	-0.774	-0.422	0.000
N4	-1.382	-1.424	0.000
H5	2.069	1.498	0.000
H6	1.813	-0.019	0.888
H7	1.813	-0.019	-0.888
H8	-0.274	1.408	0.883
H9	-0.274	1.408	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5524	2.4988	3.5158	1.0924	1.0916	1.0916	2.1830	2.1830
C2	1.5524		1.4651	2.6370	2.1768	2.1869	2.1869	1.0946	1.0946
C3	2.4988	1.4651		1.1720	3.4309	2.7649	2.7649	2.0925	2.0925
N4	3.5158	2.6370	1.1720		4.5219	3.6013	3.6013	3.1667	3.1667
H5	1.0924	2.1768	3.4309	4.5219		1.7763	1.7763	2.5055	2.5055
H6	1.0916	2.1869	2.7649	3.6013	1.7763		1.7751	2.5284	3.0867
H7	1.0916	2.1869	2.7649	3.6013	1.7763	1.7751		3.0867	2.5284
H8	2.1830	1.0946	2.0925	3.1667	2.5055	2.5284	3.0867		1.7660
H9	2.1830	1.0946	2.0925	3.1667	2.5055	3.0867	2.5284	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.775	C1	C2	H8	109.906
C1	C2	H9	109.906	C2	C1	H5	109.551
C2	C1	H6	110.391	C2	C1	H7	110.391
C2	C3	N4	179.317	C3	C2	H8	108.803
C3	C2	H9	108.803	H5	C1	H6	108.840
H5	C1	H7	108.840	H6	C1	H7	108.791
H8	C2	H9	107.540

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/3-21G

States and conformations

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