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	hartrees
Energy at 0K	-171.740172
Energy at 298.15K
HF Energy	-171.027109
Nuclear repulsion energy	102.950178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3151	17.39
2	A'	3089	3089	5.89
3	A'	3072	3072	15.00
4	A'	2346	2346	2.46
5	A'	1525	1525	4.81
6	A'	1498	1498	4.19
7	A'	1440	1440	1.14
8	A'	1373	1373	3.72
9	A'	1109	1109	3.09
10	A'	1038	1038	0.74
11	A'	849	849	0.46
12	A'	545	545	0.56
13	A'	212	212	4.39
14	A"	3156	3156	16.76
15	A"	3127	3127	0.09
16	A"	1518	1518	6.57
17	A"	1310	1310	0.01
18	A"	1130	1130	0.46
19	A"	795	795	2.23
20	A"	388	388	0.51
21	A"	225	225	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.564	0.000
C2	0.000	0.818	0.000
C3	-0.768	-0.434	0.000
N4	-1.360	-1.427	0.000
H5	2.044	1.513	0.000
H6	1.806	-0.001	0.882
H7	1.806	-0.001	-0.882
H8	-0.295	1.393	0.878
H9	-0.295	1.393	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5312	2.4869	3.4923	1.0890	1.0887	1.0887	2.1718	2.1718
C2	1.5312		1.4693	2.6248	2.1588	2.1708	2.1708	1.0899	1.0899
C3	2.4869	1.4693		1.1555	3.4203	2.7556	2.7556	2.0813	2.0813
N4	3.4923	2.6248	1.1555		4.4974	3.5826	3.5826	3.1389	3.1389
H5	1.0890	2.1588	3.4203	4.4974		1.7680	1.7680	2.5017	2.5017
H6	1.0887	2.1708	2.7556	3.5826	1.7680		1.7650	2.5216	3.0753
H7	1.0887	2.1708	2.7556	3.5826	1.7680	1.7650		3.0753	2.5216
H8	2.1718	1.0899	2.0813	3.1389	2.5017	2.5216	3.0753		1.7559
H9	2.1718	1.0899	2.0813	3.1389	2.5017	3.0753	2.5216	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.943	C1	C2	H8	110.785
C1	C2	H9	110.785	C2	C1	H5	109.811
C2	C1	H6	110.773	C2	C1	H7	110.773
C2	C3	N4	179.284	C3	C2	H8	107.912
C3	C2	H9	107.912	H5	C1	H6	108.556
H5	C1	H7	108.556	H6	C1	H7	108.304
H8	C2	H9	107.325

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

using model chemistry: QCISD/Def2TZVPP

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/Def2TZVPP

States and conformations

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