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	hartrees
Energy at 0K	-171.850385
Energy at 298.15K
HF Energy	-171.026400
Nuclear repulsion energy	102.891440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3136	3136
2	A'	3069	3069
3	A'	3055	3055
4	A'	2295	2295
5	A'	1512	1512
6	A'	1482	1482
7	A'	1425	1425
8	A'	1357	1357
9	A'	1098	1098
10	A'	1030	1030
11	A'	843	843
12	A'	535	535
13	A'	206	206
14	A"	3139	3139
15	A"	3109	3109
16	A"	1507	1507
17	A"	1301	1301
18	A"	1119	1119
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	0.822	0.000
C3	-0.770	-0.429	0.000
N4	-1.357	-1.430	0.000
H5	2.046	1.507	0.000
H6	1.801	-0.005	0.882
H7	1.801	-0.005	-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		1.5315	2.4845	3.4894	1.0881	1.0881	1.0881	2.1716	2.1716
C2	1.5315		1.4686	2.6287	2.1577	2.1694	2.1694	1.0896	1.0896
C3	2.4845	1.4686		1.1602	3.4172	2.7510	2.7510	2.0816	2.0816
N4	3.4894	2.6287	1.1602		4.4950	3.5752	3.5752	3.1455	3.1455
H5	1.0881	2.1577	3.4172	4.4950		1.7678	1.7678	2.5002	2.5002
H6	1.0881	2.1694	2.7510	3.5752	1.7678		1.7648	2.5197	3.0737
H7	1.0881	2.1694	2.7510	3.5752	1.7678	1.7648		3.0737	2.5197
H8	2.1716	1.0896	2.0816	3.1455	2.5002	2.5197	3.0737		1.7559
H9	2.1716	1.0896	2.0816	3.1455	2.5002	3.0737	2.5197	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.799	C1	C2	H8	110.760
C1	C2	H9	110.760	C2	C1	H5	109.749
C2	C1	H6	110.677	C2	C1	H7	110.677
C2	C3	N4	178.794	C3	C2	H8	107.999
C3	C2	H9	107.999	H5	C1	H6	108.650
H5	C1	H7	108.650	H6	C1	H7	108.381
H8	C2	H9	107.358

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

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

States and conformations

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