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	hartrees
Energy at 0K	-171.590297
Energy at 298.15K	-171.595366
HF Energy	-170.973003
Nuclear repulsion energy	102.875939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3015	19.14
2	A'	3158	2942	7.26
3	A'	3146	2931	18.01
4	A'	2440	2273	4.80
5	A'	1559	1452	5.60
6	A'	1535	1430	4.24
7	A'	1479	1378	1.54
8	A'	1405	1309	3.64
9	A'	1133	1056	3.38
10	A'	1059	986	0.98
11	A'	866	806	0.88
12	A'	547	510	0.75
13	A'	211	197	4.10
14	A"	3241	3019	18.55
15	A"	3206	2986	0.77
16	A"	1551	1445	7.29
17	A"	1327	1236	0.06
18	A"	1152	1073	0.49
19	A"	810	755	1.68
20	A"	387	361	0.18
21	A"	229	213	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.571	0.000
C2	0.000	0.813	0.000
C3	-0.778	-0.431	0.000
N4	-1.357	-1.434	0.000
H5	2.045	1.518	0.000
H6	1.819	0.011	0.878
H7	1.819	0.011	-0.878
H8	-0.296	1.392	0.872
H9	-0.296	1.392	-0.872

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5321	2.5000	3.5011	1.0863	1.0859	1.0859	2.1699	2.1699
C2	1.5321		1.4668	2.6254	2.1631	2.1735	2.1735	1.0880	1.0880
C3	2.5000	1.4668		1.1590	3.4300	2.7767	2.7767	2.0770	2.0770
N4	3.5011	2.6254	1.1590		4.5045	3.5984	3.5984	3.1424	3.1424
H5	1.0863	2.1631	3.4300	4.5045		1.7590	1.7590	2.5018	2.5018
H6	1.0859	2.1735	2.7767	3.5984	1.7590		1.7570	2.5266	3.0737
H7	1.0859	2.1735	2.7767	3.5984	1.7590	1.7570		3.0737	2.5266
H8	2.1699	1.0880	2.0770	3.1424	2.5018	2.5266	3.0737		1.7441
H9	2.1699	1.0880	2.0770	3.1424	2.5018	3.0737	2.5266	1.7441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.931	C1	C2	H8	110.683
C1	C2	H9	110.683	C2	C1	H5	110.246
C2	C1	H6	111.099	C2	C1	H7	111.099
C2	C3	N4	177.964	C3	C2	H8	107.862
C3	C2	H9	107.862	H5	C1	H6	108.148
H5	C1	H7	108.148	H6	C1	H7	107.988
H8	C2	H9	106.557

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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