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	hartrees
Energy at 0K	-29.607156
Energy at 298.15K
HF Energy	-29.055608
Nuclear repulsion energy	55.258628

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'	3184	3034	21.92	68.93	0.72	0.84
2	A'	3103	2957	9.74	116.22	0.07	0.14
3	A'	3083	2937	20.39	123.53	0.01	0.02
4	A'	2145	2044	0.41	45.43	0.21	0.34
5	A'	1541	1468	7.20	5.21	0.75	0.86
6	A'	1518	1447	4.80	14.62	0.75	0.86
7	A'	1453	1384	2.31	2.18	0.15	0.26
8	A'	1374	1309	2.95	2.71	0.57	0.73
9	A'	1111	1058	3.77	4.50	0.16	0.27
10	A'	1031	982	1.24	6.47	0.50	0.66
11	A'	840	800	0.47	6.35	0.12	0.22
12	A'	526	501	1.13	1.77	0.26	0.42
13	A'	199	190	3.17	2.70	0.74	0.85
14	A"	3193	3042	21.93	19.76	0.75	0.86
15	A"	3160	3011	1.02	94.50	0.75	0.86
16	A"	1537	1465	8.39	11.58	0.75	0.86
17	A"	1306	1245	0.05	6.59	0.75	0.86
18	A"	1136	1082	0.57	0.33	0.75	0.86
19	A"	792	755	2.01	0.23	0.75	0.86
20	A"	361	344	0.00	2.54	0.75	0.86
21	A"	225	215	0.68	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.569	0.000
C2	0.000	0.834	0.000
C3	-0.773	-0.429	0.000
N4	-1.368	-1.455	0.000
H5	2.059	1.521	0.000
H6	1.811	0.001	0.887
H7	1.811	0.001	-0.887
H8	-0.295	1.409	0.884
H9	-0.295	1.409	-0.884

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5430	2.5010	3.5266	1.0940	1.0931	1.0931	2.1865	2.1865
C2	1.5430		1.4812	2.6671	2.1707	2.1823	2.1823	1.0949	1.0949
C3	2.5010	1.4812		1.1861	3.4388	2.7663	2.7663	2.0948	2.0948
N4	3.5266	2.6671	1.1861		4.5390	3.6077	3.6077	3.1838	3.1838
H5	1.0940	2.1707	3.4388	4.5390		1.7773	1.7773	2.5172	2.5172
H6	1.0931	2.1823	2.7663	3.6077	1.7773		1.7750	2.5334	3.0913
H7	1.0931	2.1823	2.7663	3.6077	1.7773	1.7750		3.0913	2.5334
H8	2.1865	1.0949	2.0948	3.1838	2.5172	2.5334	3.0913		1.7682
H9	2.1865	1.0949	2.0948	3.1838	2.5172	3.0913	2.5334	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.567	C1	C2	H8	110.829
C1	C2	H9	110.829	C2	C1	H5	109.635
C2	C1	H6	110.598	C2	C1	H7	110.598
C2	C3	N4	178.615	C3	C2	H8	107.880
C3	C2	H9	107.880	H5	C1	H6	108.700
H5	C1	H7	108.700	H6	C1	H7	108.559
H8	C2	H9	107.698

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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