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	hartrees
Energy at 0K	-171.661830
Energy at 298.15K
HF Energy	-170.979623
Nuclear repulsion energy	102.776762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3013	13.31
2	A'	3113	2943	5.11
3	A'	3103	2934	12.17
4	A'	2370	2241	1.59
5	A'	1536	1452	4.43
6	A'	1509	1426	3.57
7	A'	1449	1370	1.13
8	A'	1379	1304	3.66
9	A'	1114	1054	3.73
10	A'	1042	985	0.79
11	A'	852	806	0.43
12	A'	548	518	0.80
13	A'	215	203	4.60
14	A"	3192	3018	12.30
15	A"	3156	2984	0.52
16	A"	1528	1445	5.83
17	A"	1312	1241	0.00
18	A"	1135	1073	0.34
19	A"	799	756	3.21
20	A"	398	376	0.78
21	A"	228	215	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.562	0.000
C2	0.000	0.819	0.000
C3	-0.769	-0.433	0.000
N4	-1.364	-1.427	0.000
H5	2.050	1.511	0.000
H6	1.809	-0.005	0.884
H7	1.809	-0.005	-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		1.5347	2.4889	3.4970	1.0913	1.0910	1.0910	2.1762	2.1762
C2	1.5347		1.4693	2.6276	2.1641	2.1760	2.1760	1.0926	1.0926
C3	2.4889	1.4693		1.1583	3.4246	2.7590	2.7590	2.0857	2.0857
N4	3.4970	2.6276	1.1583		4.5043	3.5880	3.5880	3.1458	3.1458
H5	1.0913	2.1641	3.4246	4.5043		1.7714	1.7714	2.5061	2.5061
H6	1.0910	2.1760	2.7590	3.5880	1.7714		1.7683	2.5278	3.0821
H7	1.0910	2.1760	2.7590	3.5880	1.7714	1.7683		3.0821	2.5278
H8	2.1762	1.0926	2.0857	3.1458	2.5061	2.5278	3.0821		1.7583
H9	2.1762	1.0926	2.0857	3.1458	2.5061	3.0821	2.5278	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.876	C1	C2	H8	110.721
C1	C2	H9	110.721	C2	C1	H5	109.841
C2	C1	H6	110.804	C2	C1	H7	110.804
C2	C3	N4	179.371	C3	C2	H8	108.096
C3	C2	H9	108.096	H5	C1	H6	108.526
H5	C1	H7	108.526	H6	C1	H7	108.271
H8	C2	H9	107.156

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

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

States and conformations

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