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	hartrees
Energy at 0K	-171.622097
Energy at 298.15K
HF Energy	-171.020770
Nuclear repulsion energy	103.683408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	2992	16.79
2	A'	3171	2930	4.79
3	A'	3155	2915	14.24
4	A'	2475	2287	9.28
5	A'	1574	1454	5.42
6	A'	1546	1429	4.85
7	A'	1488	1375	1.23
8	A'	1420	1312	4.47
9	A'	1146	1059	3.65
10	A'	1065	984	0.97
11	A'	874	807	0.85
12	A'	574	531	0.85
13	A'	223	206	5.32
14	A"	3243	2996	15.54
15	A"	3212	2968	0.03
16	A"	1566	1447	7.37
17	A"	1348	1246	0.00
18	A"	1168	1079	0.33
19	A"	820	758	2.79
20	A"	413	381	1.00
21	A"	234	216	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.557	0.000
C2	0.000	0.812	0.000
C3	-0.767	-0.433	0.000
N4	-1.352	-1.411	0.000
H5	2.035	1.500	0.000
H6	1.799	-0.003	0.877
H7	1.799	-0.003	-0.877
H8	-0.294	1.383	0.873
H9	-0.294	1.383	-0.873

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5249	2.4767	3.4682	1.0823	1.0821	1.0821	2.1620	2.1620
C2	1.5249		1.4624	2.6021	2.1478	2.1610	2.1610	1.0834	1.0834
C3	2.4767	1.4624		1.1397	3.4036	2.7449	2.7449	2.0696	2.0696
N4	3.4682	2.6021	1.1397		4.4661	3.5607	3.5607	3.1124	3.1124
H5	1.0823	2.1478	3.4036	4.4661		1.7567	1.7567	2.4896	2.4896
H6	1.0821	2.1610	2.7449	3.5607	1.7567		1.7541	2.5104	3.0600
H7	1.0821	2.1610	2.7449	3.5607	1.7567	1.7541		3.0600	2.5104
H8	2.1620	1.0834	2.0696	3.1124	2.4896	2.5104	3.0600		1.7454
H9	2.1620	1.0834	2.0696	3.1124	2.4896	3.0600	2.5104	1.7454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.988	C1	C2	H8	110.834
C1	C2	H9	110.834	C2	C1	H5	109.769
C2	C1	H6	110.837	C2	C1	H7	110.837
C2	C3	N4	179.307	C3	C2	H8	107.839
C3	C2	H9	107.839	H5	C1	H6	108.518
H5	C1	H7	108.518	H6	C1	H7	108.292
H8	C2	H9	107.318

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

using model chemistry: CID/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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