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	hartrees
Energy at 0K	-171.666686
Energy at 298.15K
HF Energy	-170.977755
Nuclear repulsion energy	103.050372

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'	3230	3036	8.38	60.23	0.72	0.84
2	A'	3136	2948	5.52	43.33	0.16	0.27
3	A'	3132	2943	8.12	142.47	0.01	0.02
4	A'	2240	2105	0.00	39.84	0.25	0.40
5	A'	1546	1453	4.85	8.17	0.74	0.85
6	A'	1510	1419	4.65	13.25	0.72	0.83
7	A'	1444	1357	1.74	1.65	0.62	0.77
8	A'	1373	1290	2.89	3.64	0.59	0.74
9	A'	1118	1051	3.89	4.23	0.12	0.21
10	A'	1056	993	0.60	4.06	0.54	0.70
11	A'	867	814	0.05	4.96	0.13	0.23
12	A'	558	525	0.88	1.22	0.34	0.51
13	A'	220	207	4.08	1.86	0.72	0.84
14	A"	3236	3042	6.90	25.38	0.75	0.86
15	A"	3189	2997	0.27	74.71	0.75	0.86
16	A"	1541	1448	6.73	14.51	0.75	0.86
17	A"	1325	1245	0.02	5.41	0.75	0.86
18	A"	1138	1070	0.35	0.20	0.75	0.86
19	A"	805	756	4.07	0.30	0.75	0.86
20	A"	420	395	0.53	1.94	0.75	0.86
21	A"	235	221	1.03	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.554	0.000
C2	0.000	0.818	0.000
C3	-0.760	-0.422	0.000
N4	-1.361	-1.425	0.000
H5	2.048	1.496	0.000
H6	1.796	-0.012	0.881
H7	1.796	-0.012	-0.881
H8	-0.289	1.398	0.877
H9	-0.289	1.398	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5270	2.4655	3.4816	1.0879	1.0874	1.0874	2.1666	2.1666
C2	1.5270		1.4545	2.6235	2.1569	2.1660	2.1660	1.0900	1.0900
C3	2.4655	1.4545		1.1691	3.4004	2.7345	2.7345	2.0743	2.0743
N4	3.4816	2.6235	1.1691		4.4887	3.5685	3.5685	3.1444	3.1444
H5	1.0879	2.1569	3.4004	4.4887		1.7653	1.7653	2.4971	2.4971
H6	1.0874	2.1660	2.7345	3.5685	1.7653		1.7625	2.5168	3.0699
H7	1.0874	2.1660	2.7345	3.5685	1.7653	1.7625		3.0699	2.5168
H8	2.1666	1.0900	2.0743	3.1444	2.4971	2.5168	3.0699		1.7533
H9	2.1666	1.0900	2.0743	3.1444	2.4971	3.0699	2.5168	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.547	C1	C2	H8	110.658
C1	C2	H9	110.658	C2	C1	H5	110.011
C2	C1	H6	110.759	C2	C1	H7	110.759
C2	C3	N4	179.380	C3	C2	H8	108.371
C3	C2	H9	108.371	H5	C1	H6	108.488
H5	C1	H7	108.488	H6	C1	H7	108.264
H8	C2	H9	107.088

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)

States and conformations

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