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	hartrees
Energy at 0K	-171.510499
Energy at 298.15K
HF Energy	-170.982994
Nuclear repulsion energy	102.682046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3225	20.49
2	A'	3157	3157	6.45
3	A'	3139	3139	16.93
4	A'	2445	2445	7.00
5	A'	1540	1540	4.36
6	A'	1511	1511	4.11
7	A'	1458	1458	0.94
8	A'	1393	1393	5.22
9	A'	1131	1131	3.03
10	A'	1062	1062	1.18
11	A'	868	868	1.03
12	A'	562	562	0.71
13	A'	219	219	5.03
14	A"	3230	3230	19.84
15	A"	3202	3202	0.13
16	A"	1533	1533	6.43
17	A"	1326	1326	0.02
18	A"	1149	1149	0.39
19	A"	805	805	2.28
20	A"	402	402	0.78
21	A"	228	228	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.569	0.000
C2	0.000	0.819	0.000
C3	-0.771	-0.439	0.000
N4	-1.362	-1.432	0.000
H5	2.043	1.526	0.000
H6	1.815	0.005	0.887
H7	1.815	0.005	-0.887
H8	-0.299	1.394	0.882
H9	-0.299	1.394	-0.882

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5339	2.4965	3.5028	1.0939	1.0936	1.0936	2.1774	2.1774
C2	1.5339		1.4750	2.6304	2.1623	2.1776	2.1776	1.0944	1.0944
C3	2.4965	1.4750		1.1555	3.4321	2.7688	2.7688	2.0878	2.0878
N4	3.5028	2.6304	1.1555		4.5104	3.5971	3.5971	3.1450	3.1450
H5	1.0939	2.1623	3.4321	4.5104		1.7759	1.7759	2.5060	2.5060
H6	1.0936	2.1776	2.7688	3.5971	1.7759		1.7739	2.5287	3.0861
H7	1.0936	2.1776	2.7688	3.5971	1.7759	1.7739		3.0861	2.5287
H8	2.1774	1.0944	2.0878	3.1450	2.5060	2.5287	3.0861		1.7642
H9	2.1774	1.0944	2.0878	3.1450	2.5060	3.0861	2.5287	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.125	C1	C2	H8	110.772
C1	C2	H9	110.772	C2	C1	H5	109.608
C2	C1	H6	110.837	C2	C1	H7	110.837
C2	C3	N4	179.278	C3	C2	H8	107.779
C3	C2	H9	107.779	H5	C1	H6	108.548
H5	C1	H7	108.548	H6	C1	H7	108.397
H8	C2	H9	107.425

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

using model chemistry: CID/daug-cc-pVDZ

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: CID/daug-cc-pVDZ

States and conformations

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