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	hartrees
Energy at 0K	-171.569055
Energy at 298.15K
HF Energy	-170.968270
Nuclear repulsion energy	102.625995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3022	19.96
2	A'	3142	2946	8.57
3	A'	3133	2938	16.02
4	A'	2385	2236	0.54
5	A'	1566	1468	3.92
6	A'	1539	1443	3.07
7	A'	1479	1387	0.70
8	A'	1407	1319	3.63
9	A'	1132	1061	3.20
10	A'	1056	990	0.86
11	A'	863	809	0.70
12	A'	542	508	0.66
13	A'	211	198	4.36
14	A"	3228	3027	20.12
15	A"	3189	2990	2.15
16	A"	1559	1461	5.23
17	A"	1332	1249	0.01
18	A"	1154	1082	0.32
19	A"	810	760	2.19
20	A"	386	362	0.49
21	A"	230	216	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.574	0.000
C2	0.000	0.819	0.000
C3	-0.768	-0.438	0.000
N4	-1.363	-1.439	0.000
H5	2.041	1.526	0.000
H6	1.813	0.012	0.883
H7	1.813	0.012	-0.883
H8	-0.296	1.395	0.877
H9	-0.296	1.395	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5323	2.4949	3.5101	1.0889	1.0885	1.0885	2.1716	2.1716
C2	1.5323		1.4730	2.6371	2.1599	2.1715	2.1715	1.0905	1.0905
C3	2.4949	1.4730		1.1642	3.4273	2.7640	2.7640	2.0862	2.0862
N4	3.5101	2.6371	1.1642		4.5141	3.6012	3.6012	3.1523	3.1523
H5	1.0889	2.1599	3.4273	4.5141		1.7674	1.7674	2.4998	2.4998
H6	1.0885	2.1715	2.7640	3.6012	1.7674		1.7652	2.5219	3.0753
H7	1.0885	2.1715	2.7640	3.6012	1.7674	1.7652		3.0753	2.5219
H8	2.1716	1.0905	2.0862	3.1523	2.4998	2.5219	3.0753		1.7545
H9	2.1716	1.0905	2.0862	3.1523	2.4998	3.0753	2.5219	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.217	C1	C2	H8	110.652
C1	C2	H9	110.652	C2	C1	H5	109.816
C2	C1	H6	110.766	C2	C1	H7	110.766
C2	C3	N4	179.345	C3	C2	H8	108.011
C3	C2	H9	108.011	H5	C1	H6	108.530
H5	C1	H7	108.530	H6	C1	H7	108.365
H8	C2	H9	107.107

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

using model chemistry: CCD/6-31G**

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**

States and conformations

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