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	hartrees
Energy at 0K	-171.582021
Energy at 298.15K
HF Energy	-170.977209
Nuclear repulsion energy	101.944393

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	3086	14.93	63.38	0.70	0.82
2	A'	3096	3000	7.27	110.77	0.06	0.11
3	A'	3085	2990	14.83	182.38	0.00	0.01
4	A'	2171	2104	0.02	62.07	0.16	0.28
5	A'	1497	1451	4.33	2.68	0.74	0.85
6	A'	1466	1420	4.50	7.53	0.72	0.83
7	A'	1402	1359	1.28	0.88	0.26	0.41
8	A'	1334	1293	3.78	2.13	0.37	0.54
9	A'	1095	1061	2.68	7.39	0.12	0.21
10	A'	1036	1004	0.60	3.22	0.56	0.72
11	A'	849	823	0.09	7.01	0.06	0.11
12	A'	529	512	0.52	1.23	0.14	0.24
13	A'	202	196	3.88	1.90	0.72	0.84
14	A"	3187	3089	13.69	21.20	0.75	0.86
15	A"	3149	3052	0.54	77.77	0.75	0.86
16	A"	1491	1445	6.86	5.02	0.75	0.86
17	A"	1284	1244	0.01	1.93	0.75	0.86
18	A"	1107	1073	0.55	0.12	0.75	0.86
19	A"	783	759	2.16	0.34	0.75	0.86
20	A"	374	362	0.19	1.07	0.75	0.86
21	A"	224	217	1.00	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.567	0.000
C2	0.000	0.830	0.000
C3	-0.770	-0.426	0.000
N4	-1.365	-1.452	0.000
H5	2.058	1.522	0.000
H6	1.810	-0.004	0.891
H7	1.810	-0.004	-0.891
H8	-0.294	1.411	0.887
H9	-0.294	1.411	-0.887

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5372	2.4912	3.5164	1.0990	1.0986	1.0986	2.1840	2.1840
C2	1.5372		1.4728	2.6583	2.1710	2.1827	2.1827	1.1005	1.1005
C3	2.4912	1.4728		1.1857	3.4339	2.7621	2.7621	2.0948	2.0948
N4	3.5164	2.6583	1.1857		4.5339	3.6010	3.6010	3.1829	3.1829
H5	1.0990	2.1710	3.4339	4.5339		1.7847	1.7847	2.5153	2.5153
H6	1.0986	2.1827	2.7621	3.6010	1.7847		1.7821	2.5354	3.0965
H7	1.0986	2.1827	2.7621	3.6010	1.7847	1.7821		3.0965	2.5354
H8	2.1840	1.1005	2.0948	3.1829	2.5153	2.5354	3.0965		1.7733
H9	2.1840	1.1005	2.0948	3.1829	2.5153	3.0965	2.5354	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.696	C1	C2	H8	110.695
C1	C2	H9	110.695	C2	C1	H5	109.759
C2	C1	H6	110.706	C2	C1	H7	110.706
C2	C3	N4	178.544	C3	C2	H8	108.121
C3	C2	H9	108.121	H5	C1	H6	108.604
H5	C1	H7	108.604	H6	C1	H7	108.403
H8	C2	H9	107.358

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

using model chemistry: MP2=FULL/aug-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=FULL/aug-cc-pVDZ

States and conformations

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