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	hartrees
Energy at 0K	-170.405416
Energy at 298.15K
HF Energy	-170.004978
Nuclear repulsion energy	101.616553

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'	3176	3033	15.92	57.29	0.73	0.84
2	A'	3103	2962	7.43	46.47	0.18	0.30
3	A'	3100	2960	10.20	118.45	0.02	0.04
4	A'	2146	2049	3.51	19.77	0.29	0.45
5	A'	1604	1532	5.95	14.48	0.74	0.85
6	A'	1576	1505	6.47	19.98	0.72	0.84
7	A'	1499	1431	3.38	2.80	0.75	0.86
8	A'	1414	1350	0.88	7.16	0.70	0.82
9	A'	1145	1093	6.29	2.06	0.21	0.35
10	A'	1002	957	0.36	6.92	0.43	0.61
11	A'	827	789	0.11	5.78	0.18	0.31
12	A'	569	543	1.75	1.64	0.34	0.50
13	A'	235	225	2.21	2.18	0.72	0.84
14	A"	3185	3041	15.39	22.37	0.75	0.86
15	A"	3142	3000	1.20	81.17	0.75	0.86
16	A"	1600	1528	7.23	22.95	0.75	0.86
17	A"	1366	1304	0.00	11.54	0.75	0.86
18	A"	1190	1136	0.78	0.24	0.75	0.86
19	A"	834	796	4.00	0.33	0.75	0.86
20	A"	429	410	0.03	2.91	0.75	0.86
21	A"	237	227	0.48	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.534	0.560	0.000
C2	0.000	0.829	0.000
C3	-0.775	-0.426	0.000
N4	-1.388	-1.443	0.000
H5	2.072	1.513	0.000
H6	1.820	-0.007	0.889
H7	1.820	-0.007	-0.889
H8	-0.275	1.415	0.885
H9	-0.275	1.415	-0.885

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5570	2.5105	3.5429	1.0942	1.0932	1.0932	2.1872	2.1872
C2	1.5570		1.4749	2.6625	2.1818	2.1912	2.1912	1.0961	1.0961
C3	2.5105	1.4749		1.1877	3.4444	2.7744	2.7744	2.1027	2.1027
N4	3.5429	2.6625	1.1877		4.5510	3.6252	3.6252	3.1921	3.1921
H5	1.0942	2.1818	3.4444	4.5510		1.7797	1.7797	2.5098	2.5098
H6	1.0932	2.1912	2.7744	3.6252	1.7797		1.7786	2.5318	3.0914
H7	1.0932	2.1912	2.7744	3.6252	1.7797	1.7786		3.0914	2.5318
H8	2.1872	1.0961	2.1027	3.1921	2.5098	2.5318	3.0914		1.7694
H9	2.1872	1.0961	2.1027	3.1921	2.5098	3.0914	2.5318	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.766	C1	C2	H8	109.827
C1	C2	H9	109.827	C2	C1	H5	109.523
C2	C1	H6	110.312	C2	C1	H7	110.312
C2	C3	N4	179.404	C3	C2	H8	108.846
C3	C2	H9	108.846	H5	C1	H6	108.896
H5	C1	H7	108.896	H6	C1	H7	108.868
H8	C2	H9	107.628

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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G

States and conformations

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