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	hartrees
Energy at 0K	-171.279735
Energy at 298.15K
HF Energy	-170.875879
Nuclear repulsion energy	101.107394

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'	3165	3007	22.88	66.00	0.72	0.84
2	A'	3076	2923	18.80	85.17	0.01	0.03
3	A'	3073	2920	9.08	110.41	0.08	0.15
4	A'	2104	1999	1.86	24.85	0.28	0.44
5	A'	1577	1498	6.75	11.31	0.74	0.85
6	A'	1556	1478	5.32	22.55	0.72	0.84
7	A'	1491	1417	2.20	2.56	0.74	0.85
8	A'	1411	1340	1.39	6.49	0.67	0.81
9	A'	1134	1077	5.40	2.96	0.22	0.36
10	A'	1035	983	0.52	7.24	0.45	0.62
11	A'	831	790	0.30	6.45	0.18	0.30
12	A'	510	485	1.56	1.52	0.35	0.51
13	A'	188	179	2.77	3.12	0.74	0.85
14	A"	3170	3012	22.98	29.77	0.75	0.86
15	A"	3116	2961	4.10	85.25	0.75	0.86
16	A"	1570	1492	7.38	22.17	0.75	0.86
17	A"	1335	1269	0.01	11.81	0.75	0.86
18	A"	1170	1112	0.70	0.20	0.75	0.86
19	A"	824	783	3.03	0.23	0.75	0.86
20	A"	341	324	0.00	2.80	0.75	0.86
21	A"	214	203	0.73	1.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.533	0.585	0.000
C2	0.000	0.828	0.000
C3	-0.777	-0.434	0.000
N4	-1.384	-1.470	0.000
H5	2.060	1.547	0.000
H6	1.837	0.020	0.890
H7	1.837	0.020	-0.890
H8	-0.287	1.417	0.883
H9	-0.287	1.417	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5518	2.5246	3.5681	1.0975	1.0970	1.0970	2.1873	2.1873
C2	1.5518		1.4822	2.6830	2.1822	2.1951	2.1951	1.0999	1.0999
C3	2.5246	1.4822		1.2009	3.4608	2.7986	2.7986	2.1089	2.1089
N4	3.5681	2.6830	1.2009		4.5793	3.6590	3.6590	3.2127	3.2127
H5	1.0975	2.1822	3.4608	4.5793		1.7815	1.7815	2.5114	2.5114
H6	1.0970	2.1951	2.7986	3.6590	1.7815		1.7799	2.5422	3.0995
H7	1.0970	2.1951	2.7986	3.6590	1.7815	1.7799		3.0995	2.5422
H8	2.1873	1.0999	2.1089	3.2127	2.5114	2.5422	3.0995		1.7667
H9	2.1873	1.0999	2.1089	3.2127	2.5114	3.0995	2.5422	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.611	C1	C2	H8	109.982
C1	C2	H9	109.982	C2	C1	H5	109.720
C2	C1	H6	110.768	C2	C1	H7	110.768
C2	C3	N4	178.722	C3	C2	H8	108.614
C3	C2	H9	108.614	H5	C1	H6	108.544
H5	C1	H7	108.544	H6	C1	H7	108.433
H8	C2	H9	106.856

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

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