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	hartrees
Energy at 0K	-171.570817
Energy at 298.15K
HF Energy	-170.969411
Nuclear repulsion energy	102.517004

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'	3236	3039	15.67	70.61	0.71	0.83
2	A'	3144	2953	7.67	93.60	0.09	0.16
3	A'	3136	2945	16.81	146.63	0.01	0.02
4	A'	2211	2077	0.00	53.00	0.19	0.32
5	A'	1552	1458	5.77	5.66	0.73	0.84
6	A'	1523	1431	4.84	11.26	0.75	0.86
7	A'	1465	1376	1.89	2.15	0.27	0.43
8	A'	1388	1304	3.10	2.91	0.61	0.76
9	A'	1126	1057	3.26	4.70	0.13	0.22
10	A'	1052	988	0.58	5.52	0.49	0.66
11	A'	860	808	0.21	5.32	0.11	0.21
12	A'	533	500	0.97	1.89	0.29	0.44
13	A'	204	192	3.54	3.05	0.74	0.85
14	A"	3243	3046	14.45	26.66	0.75	0.86
15	A"	3199	3004	0.90	82.83	0.75	0.86
16	A"	1545	1451	8.04	10.65	0.75	0.86
17	A"	1318	1238	0.02	5.27	0.75	0.86
18	A"	1142	1072	0.49	0.18	0.75	0.86
19	A"	807	758	1.93	0.26	0.75	0.86
20	A"	373	351	0.05	2.50	0.75	0.86
21	A"	230	216	0.82	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.574	0.000
C2	0.000	0.820	0.000
C3	-0.762	-0.430	0.000
N4	-1.363	-1.446	0.000
H5	2.039	1.524	0.000
H6	1.807	0.012	0.882
H7	1.807	0.012	-0.882
H8	-0.296	1.395	0.877
H9	-0.296	1.395	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5293	2.4836	3.5116	1.0880	1.0872	1.0872	2.1685	2.1685
C2	1.5293		1.4646	2.6449	2.1571	2.1673	2.1673	1.0898	1.0898
C3	2.4836	1.4646		1.1803	3.4158	2.7524	2.7524	2.0784	2.0784
N4	3.5116	2.6449	1.1803		4.5164	3.5993	3.5993	3.1596	3.1596
H5	1.0880	2.1571	3.4158	4.5164		1.7658	1.7658	2.4975	2.4975
H6	1.0872	2.1673	2.7524	3.5993	1.7658		1.7637	2.5171	3.0709
H7	1.0872	2.1673	2.7524	3.5993	1.7658	1.7637		3.0709	2.5171
H8	2.1685	1.0898	2.0784	3.1596	2.4975	2.5171	3.0709		1.7548
H9	2.1685	1.0898	2.0784	3.1596	2.4975	3.0709	2.5171	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.085	C1	C2	H8	110.661
C1	C2	H9	110.661	C2	C1	H5	109.860
C2	C1	H6	110.716	C2	C1	H7	110.716
C2	C3	N4	179.233	C3	C2	H8	108.007
C3	C2	H9	108.007	H5	C1	H6	108.540
H5	C1	H7	108.540	H6	C1	H7	108.404
H8	C2	H9	107.242

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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