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	hartrees
Energy at 0K	-171.903536
Energy at 298.15K
HF Energy	-171.704131
Nuclear repulsion energy	102.534749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3020	18.63
2	A'	3095	2943	9.78
3	A'	3091	2940	17.47
4	A'	2294	2181	3.78
5	A'	1532	1457	6.31
6	A'	1503	1429	5.17
7	A'	1446	1375	1.58
8	A'	1371	1304	3.70
9	A'	1110	1056	3.86
10	A'	1030	980	0.52
11	A'	848	806	0.33
12	A'	540	514	0.96
13	A'	209	199	3.93
14	A"	3181	3025	17.44
15	A"	3137	2984	1.06
16	A"	1526	1451	8.45
17	A"	1305	1241	0.01
18	A"	1130	1075	0.46
19	A"	801	762	2.60
20	A"	383	365	0.13
21	A"	229	218	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.571	0.000
C2	0.000	0.816	0.000
C3	-0.769	-0.433	0.000
N4	-1.366	-1.437	0.000
H5	2.042	1.526	0.000
H6	1.818	0.009	0.884
H7	1.818	0.009	-0.884
H8	-0.296	1.395	0.878
H9	-0.296	1.395	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5351	2.4957	3.5126	1.0909	1.0904	1.0904	2.1751	2.1751
C2	1.5351		1.4673	2.6355	2.1623	2.1769	2.1769	1.0929	1.0929
C3	2.4957	1.4673		1.1683	3.4272	2.7700	2.7700	2.0831	2.0831
N4	3.5126	2.6355	1.1683		4.5170	3.6078	3.6078	3.1531	3.1531
H5	1.0909	2.1623	3.4272	4.5170		1.7701	1.7701	2.5011	2.5011
H6	1.0904	2.1769	2.7700	3.6078	1.7701		1.7679	2.5280	3.0816
H7	1.0904	2.1769	2.7700	3.6078	1.7701	1.7679		3.0816	2.5280
H8	2.1751	1.0929	2.0831	3.1531	2.5011	2.5280	3.0816		1.7568
H9	2.1751	1.0929	2.0831	3.1531	2.5011	3.0816	2.5280	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.438	C1	C2	H8	110.594
C1	C2	H9	110.594	C2	C1	H5	109.703
C2	C1	H6	110.889	C2	C1	H7	110.889
C2	C3	N4	179.106	C3	C2	H8	108.017
C3	C2	H9	108.017	H5	C1	H6	108.483
H5	C1	H7	108.483	H6	C1	H7	108.322
H8	C2	H9	106.975

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

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

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