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	hartrees
Energy at 0K	-171.596269
Energy at 298.15K
HF Energy	-170.994763
Nuclear repulsion energy	102.483657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3000	22.17
2	A'	3071	2940	8.33
3	A'	3054	2924	18.61
4	A'	2333	2234	1.00
5	A'	1534	1469	8.34
6	A'	1516	1451	4.38
7	A'	1453	1391	3.10
8	A'	1383	1324	2.58
9	A'	1115	1067	4.15
10	A'	1041	997	1.45
11	A'	848	812	0.63
12	A'	545	522	0.82
13	A'	213	204	3.98
14	A"	3141	3007	23.01
15	A"	3110	2977	0.72
16	A"	1529	1463	8.79
17	A"	1316	1260	0.00
18	A"	1141	1092	0.44
19	A"	799	765	2.98
20	A"	386	369	0.23
21	A"	227	217	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.570	0.000
C2	0.000	0.820	0.000
C3	-0.771	-0.437	0.000
N4	-1.365	-1.435	0.000
H5	2.051	1.525	0.000
H6	1.818	0.004	0.887
H7	1.818	0.004	-0.887
H8	-0.299	1.399	0.882
H9	-0.299	1.399	-0.882

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5360	2.4985	3.5098	1.0953	1.0946	1.0946	2.1807	2.1807
C2	1.5360		1.4746	2.6357	2.1689	2.1808	2.1808	1.0963	1.0963
C3	2.4985	1.4746		1.1611	3.4372	2.7718	2.7718	2.0910	2.0910
N4	3.5098	2.6357	1.1611		4.5204	3.6042	3.6042	3.1536	3.1536
H5	1.0953	2.1689	3.4372	4.5204		1.7763	1.7763	2.5125	2.5125
H6	1.0946	2.1808	2.7718	3.6042	1.7763		1.7743	2.5344	3.0906
H7	1.0946	2.1808	2.7718	3.6042	1.7763	1.7743		3.0906	2.5344
H8	2.1807	1.0963	2.0910	3.1536	2.5125	2.5344	3.0906		1.7632
H9	2.1807	1.0963	2.0910	3.1536	2.5125	3.0906	2.5344	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.159	C1	C2	H8	110.768
C1	C2	H9	110.768	C2	C1	H5	109.894
C2	C1	H6	110.875	C2	C1	H7	110.875
C2	C3	N4	179.284	C3	C2	H8	107.946
C3	C2	H9	107.946	H5	C1	H6	108.416
H5	C1	H7	108.416	H6	C1	H7	108.286
H8	C2	H9	107.056

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

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

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