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	hartrees
Energy at 0K	-171.601824
Energy at 298.15K
HF Energy	-170.999889
Nuclear repulsion energy	102.487681

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'	3187	3028	15.98	69.54	0.71	0.83
2	A'	3104	2949	7.68	95.03	0.09	0.16
3	A'	3092	2938	14.72	134.41	0.01	0.02
4	A'	2204	2094	0.44	40.08	0.25	0.40
5	A'	1526	1450	5.40	6.47	0.75	0.85
6	A'	1496	1422	4.62	12.37	0.74	0.85
7	A'	1434	1363	1.65	1.84	0.25	0.40
8	A'	1366	1298	2.71	2.50	0.54	0.70
9	A'	1111	1055	2.93	3.97	0.15	0.26
10	A'	1043	991	0.63	4.91	0.50	0.67
11	A'	854	812	0.13	5.06	0.13	0.22
12	A'	539	512	0.66	1.55	0.33	0.50
13	A'	208	198	3.52	2.55	0.73	0.85
14	A"	3191	3032	15.49	23.45	0.75	0.86
15	A"	3152	2995	0.78	91.66	0.75	0.86
16	A"	1521	1445	7.44	11.15	0.75	0.86
17	A"	1307	1242	0.00	5.23	0.75	0.86
18	A"	1128	1072	0.51	0.16	0.75	0.86
19	A"	799	759	2.36	0.27	0.75	0.86
20	A"	383	364	0.12	2.41	0.75	0.86
21	A"	231	219	0.78	0.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.563	0.000
C2	0.000	0.822	0.000
C3	-0.769	-0.426	0.000
N4	-1.363	-1.438	0.000
H5	2.052	1.513	0.000
H6	1.805	-0.005	0.886
H7	1.805	-0.005	-0.886
H8	-0.291	1.402	0.881
H9	-0.291	1.402	-0.881

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5345	2.4865	3.5034	1.0924	1.0920	1.0920	2.1757	2.1757
C2	1.5345		1.4659	2.6398	2.1652	2.1738	2.1738	1.0941	1.0941
C3	2.4865	1.4659		1.1740	3.4229	2.7540	2.7540	2.0843	2.0843
N4	3.5034	2.6398	1.1740		4.5136	3.5878	3.5878	3.1609	3.1609
H5	1.0924	2.1652	3.4229	4.5136		1.7748	1.7748	2.5061	2.5061
H6	1.0920	2.1738	2.7540	3.5878	1.7748		1.7712	2.5244	3.0812
H7	1.0920	2.1738	2.7540	3.5878	1.7748	1.7712		3.0812	2.5244
H8	2.1757	1.0941	2.0843	3.1609	2.5061	2.5244	3.0812		1.7621
H9	2.1757	1.0941	2.0843	3.1609	2.5061	3.0812	2.5244	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.911	C1	C2	H8	110.609
C1	C2	H9	110.609	C2	C1	H5	109.874
C2	C1	H6	110.586	C2	C1	H7	110.586
C2	C3	N4	178.761	C3	C2	H8	108.137
C3	C2	H9	108.137	H5	C1	H6	108.675
H5	C1	H7	108.675	H6	C1	H7	108.388
H8	C2	H9	107.276

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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