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	hartrees
Energy at 0K	-171.849642
Energy at 298.15K
HF Energy	-171.026498
Nuclear repulsion energy	102.912851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3137	3137
2	A'	3070	3070
3	A'	3057	3057
4	A'	2300	2300
5	A'	1512	1512
6	A'	1482	1482
7	A'	1426	1426
8	A'	1358	1358
9	A'	1098	1098
10	A'	1031	1031
11	A'	843	843
12	A'	535	535
13	A'	206	206
14	A"	3140	3140
15	A"	3110	3110
16	A"	1507	1507
17	A"	1302	1302
18	A"	1120	1120
19	A"	788	788
20	A"	379	379
21	A"	225	225

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.560	0.000
C2	0.000	0.821	0.000
C3	-0.770	-0.429	0.000
N4	-1.357	-1.429	0.000
H5	2.046	1.506	0.000
H6	1.801	-0.006	0.882
H7	1.801	-0.006	-0.882
H8	-0.292	1.397	0.878
H9	-0.292	1.397	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5314	2.4842	3.4885	1.0881	1.0880	1.0880	2.1715	2.1715
C2	1.5314		1.4684	2.6279	2.1576	2.1692	2.1692	1.0896	1.0896
C3	2.4842	1.4684		1.1596	3.4168	2.7507	2.7507	2.0813	2.0813
N4	3.4885	2.6279	1.1596		4.4940	3.5744	3.5744	3.1447	3.1447
H5	1.0881	2.1576	3.4168	4.4940		1.7677	1.7677	2.5000	2.5000
H6	1.0880	2.1692	2.7507	3.5744	1.7677		1.7646	2.5195	3.0735
H7	1.0880	2.1692	2.7507	3.5744	1.7677	1.7646		3.0735	2.5195
H8	2.1715	1.0896	2.0813	3.1447	2.5000	2.5195	3.0735		1.7557
H9	2.1715	1.0896	2.0813	3.1447	2.5000	3.0735	2.5195	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.798	C1	C2	H8	110.761
C1	C2	H9	110.761	C2	C1	H5	109.748
C2	C1	H6	110.676	C2	C1	H7	110.676
C2	C3	N4	178.790	C3	C2	H8	107.998
C3	C2	H9	107.998	H5	C1	H6	108.651
H5	C1	H7	108.651	H6	C1	H7	108.382
H8	C2	H9	107.357

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

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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(T)=FULL/Def2TZVPP

States and conformations

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