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	hartrees
Energy at 0K	-171.451819
Energy at 298.15K
HF Energy	-170.961702
Nuclear repulsion energy	103.033466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3004	18.48
2	A'	3178	2935	5.90
3	A'	3170	2928	16.49
4	A'	2482	2293	4.79
5	A'	1592	1470	6.12
6	A'	1569	1449	4.21
7	A'	1511	1396	1.90
8	A'	1437	1327	3.29
9	A'	1157	1068	4.90
10	A'	1075	993	1.43
11	A'	880	813	1.00
12	A'	567	524	0.95
13	A'	221	204	4.91
14	A"	3259	3010	17.92
15	A"	3221	2975	1.20
16	A"	1585	1464	7.30
17	A"	1357	1253	0.00
18	A"	1180	1090	0.27
19	A"	830	767	3.53
20	A"	406	375	0.68
21	A"	232	215	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.566	0.000
C2	0.000	0.816	0.000
C3	-0.768	-0.437	0.000
N4	-1.359	-1.426	0.000
H5	2.040	1.517	0.000
H6	1.809	0.004	0.882
H7	1.809	0.004	-0.882
H8	-0.296	1.392	0.876
H9	-0.296	1.392	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5295	2.4877	3.4923	1.0887	1.0882	1.0882	2.1697	2.1697
C2	1.5295		1.4686	2.6213	2.1569	2.1702	2.1702	1.0898	1.0898
C3	2.4877	1.4686		1.1527	3.4201	2.7592	2.7592	2.0815	2.0815
N4	3.4923	2.6213	1.1527		4.4959	3.5866	3.5866	3.1363	3.1363
H5	1.0887	2.1569	3.4201	4.4959		1.7661	1.7661	2.4978	2.4978
H6	1.0882	2.1702	2.7592	3.5866	1.7661		1.7643	2.5213	3.0740
H7	1.0882	2.1702	2.7592	3.5866	1.7661	1.7643		3.0740	2.5213
H8	2.1697	1.0898	2.0815	3.1363	2.4978	2.5213	3.0740		1.7529
H9	2.1697	1.0898	2.0815	3.1363	2.4978	3.0740	2.5213	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.133	C1	C2	H8	110.739
C1	C2	H9	110.739	C2	C1	H5	109.789
C2	C1	H6	110.879	C2	C1	H7	110.879
C2	C3	N4	179.376	C3	C2	H8	107.981
C3	C2	H9	107.981	H5	C1	H6	108.449
H5	C1	H7	108.449	H6	C1	H7	108.321
H8	C2	H9	107.073

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

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

States and conformations

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