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	hartrees
Energy at 0K	-171.793800
Energy at 298.15K
HF Energy	-171.021306
Nuclear repulsion energy	103.312195

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'	3180	3025	11.23	60.63	0.69	0.81
2	A'	3106	2955	6.28	69.91	0.09	0.16
3	A'	3098	2947	10.97	219.74	0.00	0.01
4	A'	2226	2118	0.33	65.09	0.15	0.27
5	A'	1530	1455	4.96	2.78	0.74	0.85
6	A'	1492	1420	5.81	6.89	0.70	0.82
7	A'	1430	1360	1.65	0.73	0.31	0.48
8	A'	1359	1293	3.00	2.26	0.42	0.59
9	A'	1108	1054	3.12	6.20	0.12	0.21
10	A'	1050	999	0.40	3.22	0.50	0.67
11	A'	862	820	0.04	6.46	0.06	0.11
12	A'	539	512	0.54	1.08	0.14	0.25
13	A'	208	198	4.15	1.69	0.71	0.83
14	A"	3181	3027	9.72	20.03	0.75	0.86
15	A"	3144	2992	0.10	74.72	0.75	0.86
16	A"	1528	1454	7.57	4.62	0.75	0.86
17	A"	1310	1246	0.00	1.79	0.75	0.86
18	A"	1127	1073	0.47	0.10	0.75	0.86
19	A"	789	751	2.82	0.32	0.75	0.86
20	A"	380	361	0.37	0.98	0.75	0.86
21	A"	217	206	1.06	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.555	0.000
C2	0.000	0.815	0.000
C3	-0.762	-0.419	0.000
N4	-1.353	-1.424	0.000
H5	2.037	1.499	0.000
H6	1.791	-0.010	0.880
H7	1.791	-0.010	-0.880
H8	-0.286	1.394	0.875
H9	-0.286	1.394	-0.875

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5223	2.4635	3.4729	1.0857	1.0855	1.0855	2.1584	2.1584
C2	1.5223		1.4505	2.6161	2.1488	2.1592	2.1592	1.0875	1.0875
C3	2.4635	1.4505		1.1658	3.3936	2.7317	2.7317	2.0687	2.0687
N4	3.4729	2.6161	1.1658		4.4766	3.5585	3.5585	3.1376	3.1376
H5	1.0857	2.1488	3.3936	4.4766		1.7639	1.7639	2.4846	2.4846
H6	1.0855	2.1592	2.7317	3.5585	1.7639		1.7599	2.5068	3.0601
H7	1.0855	2.1592	2.7317	3.5585	1.7639	1.7599		3.0601	2.5068
H8	2.1584	1.0875	2.0687	3.1376	2.4846	2.5068	3.0601		1.7502
H9	2.1584	1.0875	2.0687	3.1376	2.4846	3.0601	2.5068	1.7502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.901	C1	C2	H8	110.477
C1	C2	H9	110.477	C2	C1	H5	109.826
C2	C1	H6	110.660	C2	C1	H7	110.660
C2	C3	N4	178.755	C3	C2	H8	108.338
C3	C2	H9	108.338	H5	C1	H6	108.661
H5	C1	H7	108.661	H6	C1	H7	108.315
H8	C2	H9	107.153

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

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

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-pVTZ

States and conformations

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