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	hartrees
Energy at 0K	-170.398805
Energy at 298.15K
HF Energy	-170.004931
Nuclear repulsion energy	101.600824

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	3031	16.01	57.32	0.73	0.84
2	A'	3102	2961	7.31	48.44	0.17	0.29
3	A'	3099	2958	10.40	116.59	0.02	0.04
4	A'	2146	2048	3.52	19.75	0.29	0.45
5	A'	1604	1531	5.93	14.47	0.74	0.85
6	A'	1577	1505	6.44	20.01	0.72	0.84
7	A'	1498	1430	3.34	2.80	0.75	0.86
8	A'	1414	1350	0.88	7.16	0.69	0.82
9	A'	1145	1092	6.28	2.07	0.21	0.35
10	A'	1002	956	0.36	6.93	0.44	0.61
11	A'	827	789	0.12	5.79	0.18	0.31
12	A'	569	543	1.75	1.64	0.33	0.50
13	A'	235	225	2.21	2.18	0.72	0.84
14	A"	3184	3039	15.50	22.29	0.75	0.86
15	A"	3142	2999	1.20	81.34	0.75	0.86
16	A"	1600	1527	7.20	22.96	0.75	0.86
17	A"	1366	1304	0.00	11.55	0.75	0.86
18	A"	1190	1136	0.78	0.24	0.75	0.86
19	A"	834	796	3.98	0.33	0.75	0.86
20	A"	429	410	0.03	2.91	0.75	0.86
21	A"	237	226	0.49	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.534	0.561	0.000
C2	0.000	0.829	0.000
C3	-0.775	-0.426	0.000
N4	-1.388	-1.444	0.000
H5	2.072	1.514	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		1.5573	2.5111	3.5435	1.0944	1.0934	1.0934	2.1875	2.1875
C2	1.5573		1.4752	2.6629	2.1821	2.1915	2.1915	1.0963	1.0963
C3	2.5111	1.4752		1.1878	3.4450	2.7749	2.7749	2.1030	2.1030
N4	3.5435	2.6629	1.1878		4.5516	3.6257	3.6257	3.1925	3.1925
H5	1.0944	2.1821	3.4450	4.5516		1.7800	1.7800	2.5101	2.5101
H6	1.0934	2.1915	2.7749	3.6257	1.7800		1.7789	2.5321	3.0919
H7	1.0934	2.1915	2.7749	3.6257	1.7800	1.7789		3.0919	2.5321
H8	2.1875	1.0963	2.1030	3.1925	2.5101	2.5321	3.0919		1.7697
H9	2.1875	1.0963	2.1030	3.1925	2.5101	3.0919	2.5321	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.769	C1	C2	H8	109.828
C1	C2	H9	109.828	C2	C1	H5	109.513
C2	C1	H6	110.310	C2	C1	H7	110.310
C2	C3	N4	179.395	C3	C2	H8	108.841
C3	C2	H9	108.841	H5	C1	H6	108.901
H5	C1	H7	108.901	H6	C1	H7	108.874
H8	C2	H9	107.634

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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