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	hartrees
Energy at 0K	-171.562088
Energy at 298.15K
HF Energy	-170.965565
Nuclear repulsion energy	102.582499

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'	3247	3034	15.02	64.24	0.73	0.84
2	A'	3151	2944	9.06	52.13	0.14	0.25
3	A'	3147	2940	11.97	140.29	0.01	0.03
4	A'	2227	2081	0.35	33.92	0.29	0.45
5	A'	1566	1464	4.31	9.95	0.74	0.85
6	A'	1533	1433	3.81	17.09	0.72	0.84
7	A'	1472	1375	1.00	2.40	0.65	0.78
8	A'	1396	1305	3.01	4.27	0.61	0.76
9	A'	1130	1056	3.41	3.68	0.17	0.28
10	A'	1057	988	0.52	4.88	0.53	0.69
11	A'	865	808	0.11	4.99	0.16	0.28
12	A'	539	504	0.76	1.51	0.40	0.58
13	A'	209	195	3.94	2.58	0.73	0.84
14	A"	3254	3040	14.32	28.73	0.75	0.86
15	A"	3205	2995	1.77	80.37	0.75	0.86
16	A"	1560	1458	6.04	17.85	0.75	0.86
17	A"	1330	1242	0.00	7.90	0.75	0.86
18	A"	1149	1074	0.30	0.23	0.75	0.86
19	A"	810	757	2.86	0.25	0.75	0.86
20	A"	386	361	0.31	2.78	0.75	0.86
21	A"	235	220	1.08	0.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.573	0.000
C2	0.000	0.819	0.000
C3	-0.762	-0.430	0.000
N4	-1.363	-1.445	0.000
H5	2.039	1.522	0.000
H6	1.806	0.011	0.881
H7	1.806	0.011	-0.881
H8	-0.294	1.397	0.876
H9	-0.294	1.397	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5285	2.4825	3.5098	1.0872	1.0865	1.0865	2.1665	2.1665
C2	1.5285		1.4636	2.6427	2.1570	2.1660	2.1660	1.0894	1.0894
C3	2.4825	1.4636		1.1791	3.4146	2.7508	2.7508	2.0795	2.0795
N4	3.5098	2.6427	1.1791		4.5142	3.5973	3.5973	3.1598	3.1598
H5	1.0872	2.1570	3.4146	4.5142		1.7645	1.7645	2.4952	2.4952
H6	1.0865	2.1660	2.7508	3.5973	1.7645		1.7619	2.5159	3.0686
H7	1.0865	2.1660	2.7508	3.5973	1.7645	1.7619		3.0686	2.5159
H8	2.1665	1.0894	2.0795	3.1598	2.4952	2.5159	3.0686		1.7518
H9	2.1665	1.0894	2.0795	3.1598	2.4952	3.0686	2.5159	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.110	C1	C2	H8	110.577
C1	C2	H9	110.577	C2	C1	H5	109.955
C2	C1	H6	110.713	C2	C1	H7	110.713
C2	C3	N4	179.276	C3	C2	H8	108.186
C3	C2	H9	108.186	H5	C1	H6	108.526
H5	C1	H7	108.526	H6	C1	H7	108.341
H8	C2	H9	107.026

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)