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	hartrees
Energy at 0K	-29.558478
Energy at 298.15K
HF Energy	-29.039969
Nuclear repulsion energy	54.842023

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'	3203	3041	25.72	62.28	0.73	0.85
2	A'	3124	2966	12.25	115.51	0.07	0.13
3	A'	3102	2945	23.25	122.20	0.02	0.04
4	A'	2175	2065	0.06	39.50	0.23	0.37
5	A'	1529	1451	6.82	6.30	0.75	0.86
6	A'	1509	1432	4.57	15.63	0.74	0.85
7	A'	1448	1375	1.77	4.19	0.10	0.18
8	A'	1372	1303	4.04	2.72	0.75	0.86
9	A'	1116	1059	4.76	6.47	0.26	0.42
10	A'	1039	987	1.28	7.02	0.51	0.68
11	A'	847	804	0.33	7.02	0.14	0.25
12	A'	524	498	1.60	1.60	0.34	0.50
13	A'	201	191	2.79	2.83	0.73	0.85
14	A"	3213	3051	30.34	9.46	0.75	0.86
15	A"	3190	3028	0.31	92.57	0.75	0.86
16	A"	1525	1448	8.13	14.87	0.75	0.86
17	A"	1313	1247	0.04	11.20	0.75	0.86
18	A"	1136	1078	1.23	0.08	0.75	0.86
19	A"	797	757	3.35	0.12	0.75	0.86
20	A"	362	343	0.01	2.17	0.75	0.86
21	A"	223	212	0.66	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.527	0.575	0.000
C2	0.000	0.843	0.000
C3	-0.775	-0.431	0.000
N4	-1.374	-1.471	0.000
H5	2.069	1.536	0.000
H6	1.820	0.002	0.895
H7	1.820	0.002	-0.895
H8	-0.299	1.419	0.892
H9	-0.299	1.419	-0.892

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5501	2.5125	3.5504	1.1035	1.1026	1.1026	2.1997	2.1997
C2	1.5501		1.4912	2.6915	2.1821	2.1958	2.1958	1.1028	1.1028
C3	2.5125	1.4912		1.2005	3.4584	2.7797	2.7797	2.1080	2.1080
N4	3.5504	2.6915	1.2005		4.5720	3.6302	3.6302	3.2101	3.2101
H5	1.1035	2.1821	3.4584	4.5720		1.7936	1.7936	2.5327	2.5327
H6	1.1026	2.1958	2.7797	3.6302	1.7936		1.7901	2.5488	3.1128
H7	1.1026	2.1958	2.7797	3.6302	1.7936	1.7901		3.1128	2.5488
H8	2.1997	1.1028	2.1080	3.2101	2.5327	2.5488	3.1128		1.7836
H9	2.1997	1.1028	2.1080	3.2101	2.5327	3.1128	2.5488	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.391	C1	C2	H8	110.908
C1	C2	H9	110.908	C2	C1	H5	109.483
C2	C1	H6	110.607	C2	C1	H7	110.607
C2	C3	N4	178.599	C3	C2	H8	107.772
C3	C2	H9	107.772	H5	C1	H6	108.780
H5	C1	H7	108.780	H6	C1	H7	108.537
H8	C2	H9	107.938

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

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

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