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	hartrees
Energy at 0K	-171.577515
Energy at 298.15K
HF Energy	-170.972460
Nuclear repulsion energy	101.880800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3035	18.83
2	A'	3089	2964	8.05
3	A'	3073	2949	18.74
4	A'	2326	2232	0.76
5	A'	1503	1442	4.11
6	A'	1477	1417	3.26
7	A'	1424	1366	0.41
8	A'	1362	1307	4.93
9	A'	1104	1059	2.41
10	A'	1042	1000	1.04
11	A'	848	814	0.67
12	A'	534	513	0.60
13	A'	210	202	3.54
14	A"	3168	3039	18.84
15	A"	3135	3008	1.18
16	A"	1496	1435	5.77
17	A"	1294	1241	0.01
18	A"	1117	1072	0.57
19	A"	789	757	2.18
20	A"	384	368	0.21
21	A"	229	220	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.578	0.000
C2	0.000	0.825	0.000
C3	-0.772	-0.441	0.000
N4	-1.368	-1.450	0.000
H5	2.055	1.543	0.000
H6	1.823	0.008	0.895
H7	1.823	0.008	-0.895
H8	-0.302	1.407	0.889
H9	-0.302	1.407	-0.889

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5387	2.5074	3.5282	1.1036	1.1036	1.1036	2.1894	2.1894
C2	1.5387		1.4827	2.6545	2.1767	2.1889	2.1889	1.1045	1.1045
C3	2.5074	1.4827		1.1718	3.4536	2.7816	2.7816	2.1036	2.1036
N4	3.5282	2.6545	1.1718		4.5469	3.6209	3.6209	3.1760	3.1760
H5	1.1036	2.1767	3.4536	4.5469		1.7916	1.7916	2.5228	2.5228
H6	1.1036	2.1889	2.7816	3.6209	1.7916		1.7891	2.5447	3.1072
H7	1.1036	2.1889	2.7816	3.6209	1.7916	1.7891		3.1072	2.5447
H8	2.1894	1.1045	2.1036	3.1760	2.5228	2.5447	3.1072		1.7772
H9	2.1894	1.1045	2.1036	3.1760	2.5228	3.1072	2.5447	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.160	C1	C2	H8	110.777
C1	C2	H9	110.777	C2	C1	H5	109.837
C2	C1	H6	110.796	C2	C1	H7	110.796
C2	C3	N4	179.199	C3	C2	H8	107.903
C3	C2	H9	107.903	H5	C1	H6	108.523
H5	C1	H7	108.523	H6	C1	H7	108.298
H8	C2	H9	107.122

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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