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	hartrees
Energy at 0K	-171.632684
Energy at 298.15K
HF Energy	-170.976941
Nuclear repulsion energy	102.701636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3220	3041	8.62	61.01	0.72	0.84
2	A'	3127	2953	5.44	48.10	0.14	0.25
3	A'	3121	2948	8.37	138.28	0.01	0.02
4	A'	2218	2095	0.03	39.34	0.25	0.40
5	A'	1534	1449	4.77	7.95	0.74	0.85
6	A'	1499	1416	4.38	13.64	0.72	0.83
7	A'	1435	1355	1.53	1.62	0.63	0.77
8	A'	1361	1286	3.01	3.74	0.59	0.75
9	A'	1108	1047	3.93	4.14	0.11	0.20
10	A'	1043	986	0.54	4.36	0.52	0.69
11	A'	856	809	0.06	5.13	0.13	0.22
12	A'	541	511	0.76	1.14	0.33	0.50
13	A'	209	198	4.08	1.95	0.72	0.84
14	A"	3225	3046	7.23	24.95	0.75	0.86
15	A"	3179	3002	0.31	75.92	0.75	0.86
16	A"	1527	1442	6.57	14.45	0.75	0.86
17	A"	1305	1232	0.02	5.68	0.75	0.86
18	A"	1125	1063	0.36	0.21	0.75	0.86
19	A"	796	752	3.82	0.27	0.75	0.86
20	A"	392	370	0.46	1.87	0.75	0.86
21	A"	229	216	1.08	0.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.556	0.000
C2	0.000	0.822	0.000
C3	-0.766	-0.422	0.000
N4	-1.363	-1.432	0.000
H5	2.053	1.501	0.000
H6	1.801	-0.012	0.883
H7	1.801	-0.012	-0.883
H8	-0.289	1.404	0.878
H9	-0.289	1.404	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5324	2.4760	3.4928	1.0898	1.0895	1.0895	2.1729	2.1729
C2	1.5324		1.4607	2.6340	2.1620	2.1719	2.1719	1.0921	1.0921
C3	2.4760	1.4607		1.1734	3.4116	2.7445	2.7445	2.0812	2.0812
N4	3.4928	2.6340	1.1734		4.5017	3.5780	3.5780	3.1569	3.1569
H5	1.0898	2.1620	3.4116	4.5017		1.7694	1.7694	2.5025	2.5025
H6	1.0895	2.1719	2.7445	3.5780	1.7694		1.7660	2.5235	3.0773
H7	1.0895	2.1719	2.7445	3.5780	1.7694	1.7660		3.0773	2.5235
H8	2.1729	1.0921	2.0812	3.1569	2.5025	2.5235	3.0773		1.7564
H9	2.1729	1.0921	2.0812	3.1569	2.5025	3.0773	2.5235	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.606	C1	C2	H8	110.652
C1	C2	H9	110.652	C2	C1	H5	109.923
C2	C1	H6	110.726	C2	C1	H7	110.726
C2	C3	N4	178.979	C3	C2	H8	108.360
C3	C2	H9	108.360	H5	C1	H6	108.563
H5	C1	H7	108.563	H6	C1	H7	108.275
H8	C2	H9	107.059

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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