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	hartrees
Energy at 0K	-171.657071
Energy at 298.15K
HF Energy	-170.979933
Nuclear repulsion energy	102.858977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3029	12.05
2	A'	3121	2956	5.05
3	A'	3111	2947	11.12
4	A'	2389	2263	1.61
5	A'	1539	1457	4.60
6	A'	1511	1431	3.66
7	A'	1452	1375	1.24
8	A'	1382	1309	3.65
9	A'	1117	1058	3.82
10	A'	1045	990	0.83
11	A'	856	811	0.42
12	A'	551	522	0.84
13	A'	215	204	4.66
14	A"	3203	3034	10.98
15	A"	3166	2999	0.50
16	A"	1531	1450	5.97
17	A"	1315	1245	0.00
18	A"	1137	1077	0.32
19	A"	801	758	3.34
20	A"	400	379	0.82
21	A"	228	216	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.560	0.000
C2	0.000	0.818	0.000
C3	-0.769	-0.432	0.000
N4	-1.363	-1.424	0.000
H5	2.050	1.509	0.000
H6	1.809	-0.006	0.884
H7	1.809	-0.006	-0.884
H8	-0.293	1.397	0.879
H9	-0.293	1.397	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5345	2.4880	3.4940	1.0908	1.0905	1.0905	2.1754	2.1754
C2	1.5345		1.4682	2.6244	2.1636	2.1754	2.1754	1.0922	1.0922
C3	2.4880	1.4682		1.1562	3.4231	2.7581	2.7581	2.0847	2.0847
N4	3.4940	2.6244	1.1562		4.5008	3.5854	3.5854	3.1428	3.1428
H5	1.0908	2.1636	3.4231	4.5008		1.7705	1.7705	2.5051	2.5051
H6	1.0905	2.1754	2.7581	3.5854	1.7705		1.7675	2.5270	3.0809
H7	1.0905	2.1754	2.7581	3.5854	1.7705	1.7675		3.0809	2.5270
H8	2.1754	1.0922	2.0847	3.1428	2.5051	2.5270	3.0809		1.7575
H9	2.1754	1.0922	2.0847	3.1428	2.5051	3.0809	2.5270	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.889	C1	C2	H8	110.701
C1	C2	H9	110.701	C2	C1	H5	109.851
C2	C1	H6	110.803	C2	C1	H7	110.803
C2	C3	N4	179.364	C3	C2	H8	108.121
C3	C2	H9	108.121	H5	C1	H6	108.522
H5	C1	H7	108.522	H6	C1	H7	108.270
H8	C2	H9	107.134

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

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

States and conformations

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