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	hartrees
Energy at 0K	-171.663311
Energy at 298.15K
HF Energy	-170.979438
Nuclear repulsion energy	102.735185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3015	13.74
2	A'	3110	2946	5.32
3	A'	3099	2936	12.50
4	A'	2357	2233	1.99
5	A'	1535	1455	4.37
6	A'	1508	1429	3.52
7	A'	1448	1372	1.11
8	A'	1378	1305	3.65
9	A'	1113	1055	3.67
10	A'	1041	986	0.79
11	A'	851	806	0.43
12	A'	547	519	0.80
13	A'	214	203	4.63
14	A"	3188	3021	12.81
15	A"	3153	2987	0.56
16	A"	1528	1447	5.76
17	A"	1311	1242	0.00
18	A"	1134	1074	0.33
19	A"	799	757	3.19
20	A"	397	376	0.80
21	A"	228	216	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.562	0.000
C2	0.000	0.820	0.000
C3	-0.769	-0.433	0.000
N4	-1.364	-1.428	0.000
H5	2.051	1.512	0.000
H6	1.810	-0.004	0.884
H7	1.810	-0.004	-0.884
H8	-0.294	1.398	0.879
H9	-0.294	1.398	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5349	2.4893	3.4985	1.0916	1.0912	1.0912	2.1765	2.1765
C2	1.5349		1.4697	2.6292	2.1645	2.1764	2.1764	1.0928	1.0928
C3	2.4893	1.4697		1.1595	3.4253	2.7596	2.7596	2.0862	2.0862
N4	3.4985	2.6292	1.1595		4.5062	3.5896	3.5896	3.1473	3.1473
H5	1.0916	2.1645	3.4253	4.5062		1.7717	1.7717	2.5066	2.5066
H6	1.0912	2.1764	2.7596	3.5896	1.7717		1.7686	2.5283	3.0827
H7	1.0912	2.1764	2.7596	3.5896	1.7717	1.7686		3.0827	2.5283
H8	2.1765	1.0928	2.0862	3.1473	2.5066	2.5283	3.0827		1.7587
H9	2.1765	1.0928	2.0862	3.1473	2.5066	3.0827	2.5283	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.875	C1	C2	H8	110.723
C1	C2	H9	110.723	C2	C1	H5	109.851
C2	C1	H6	110.810	C2	C1	H7	110.810
C2	C3	N4	179.378	C3	C2	H8	108.098
C3	C2	H9	108.098	H5	C1	H6	108.518
H5	C1	H7	108.518	H6	C1	H7	108.265
H8	C2	H9	107.151

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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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