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	hartrees
Energy at 0K	-171.542538
Energy at 298.15K
HF Energy	-170.970053
Nuclear repulsion energy	101.885220

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'	3202	3050	13.38	73.78	0.72	0.84
2	A'	3109	2961	7.15	114.35	0.07	0.14
3	A'	3099	2952	15.86	115.14	0.01	0.02
4	A'	2195	2090	0.65	37.09	0.26	0.41
5	A'	1504	1432	4.75	7.98	0.74	0.85
6	A'	1472	1402	4.12	14.13	0.73	0.85
7	A'	1414	1346	0.71	1.59	0.41	0.58
8	A'	1352	1287	3.91	2.52	0.51	0.68
9	A'	1103	1051	2.60	5.10	0.16	0.28
10	A'	1046	997	0.79	3.83	0.60	0.75
11	A'	856	815	0.11	5.29	0.12	0.22
12	A'	531	506	0.68	1.26	0.34	0.50
13	A'	206	196	3.09	2.33	0.73	0.84
14	A"	3207	3054	12.23	29.97	0.75	0.86
15	A"	3164	3014	1.14	94.15	0.75	0.86
16	A"	1496	1425	6.81	14.09	0.75	0.86
17	A"	1292	1231	0.00	4.93	0.75	0.86
18	A"	1113	1060	0.61	0.15	0.75	0.86
19	A"	789	752	2.82	0.30	0.75	0.86
20	A"	380	362	0.07	2.08	0.75	0.86
21	A"	232	221	0.72	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.573	0.000
C2	0.000	0.827	0.000
C3	-0.770	-0.430	0.000
N4	-1.366	-1.454	0.000
H5	2.056	1.532	0.000
H6	1.814	0.002	0.892
H7	1.814	0.002	-0.892
H8	-0.298	1.411	0.887
H9	-0.298	1.411	-0.887

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5358	2.4947	3.5222	1.1012	1.1012	1.1012	2.1847	2.1847
C2	1.5358		1.4734	2.6582	2.1735	2.1837	2.1837	1.1031	1.1031
C3	2.4947	1.4734		1.1850	3.4398	2.7676	2.7676	2.0974	2.0974
N4	3.5222	2.6582	1.1850		4.5414	3.6097	3.6097	3.1838	3.1838
H5	1.1012	2.1735	3.4398	4.5414		1.7879	1.7879	2.5177	2.5177
H6	1.1012	2.1837	2.7676	3.6097	1.7879		1.7849	2.5390	3.1004
H7	1.1012	2.1837	2.7676	3.6097	1.7879	1.7849		3.1004	2.5390
H8	2.1847	1.1031	2.0974	3.1838	2.5177	2.5390	3.1004		1.7735
H9	2.1847	1.1031	2.0974	3.1838	2.5177	3.1004	2.5390	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.986	C1	C2	H8	110.702
C1	C2	H9	110.702	C2	C1	H5	109.927
C2	C1	H6	110.736	C2	C1	H7	110.736
C2	C3	N4	178.725	C3	C2	H8	108.129
C3	C2	H9	108.129	H5	C1	H6	108.544
H5	C1	H7	108.544	H6	C1	H7	108.285
H8	C2	H9	107.010

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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