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	hartrees
Energy at 0K	-171.710477
Energy at 298.15K	-171.715505
HF Energy	-171.018814
Nuclear repulsion energy	102.883565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3026	12.09
2	A'	3103	2946	6.03
3	A'	3092	2936	12.25
4	A'	2204	2093	0.01
5	A'	1523	1446	4.98
6	A'	1489	1413	5.00
7	A'	1422	1350	1.55
8	A'	1355	1287	2.80
9	A'	1104	1048	3.10
10	A'	1039	987	0.51
11	A'	853	810	0.05
12	A'	536	509	0.52
13	A'	205	195	3.65
14	A"	3190	3028	10.88
15	A"	3150	2991	0.28
16	A"	1516	1440	7.21
17	A"	1302	1237	0.00
18	A"	1121	1064	0.52
19	A"	792	752	2.64
20	A"	378	359	0.16
21	A"	226	215	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.560	0.000
C2	0.000	0.817	0.000
C3	-0.774	-0.419	0.000
N4	-1.354	-1.434	0.000
H5	2.050	1.502	0.000
H6	1.807	-0.005	0.879
H7	1.807	-0.005	-0.879
H8	-0.292	1.399	0.874
H9	-0.292	1.399	-0.874

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5282	2.4819	3.4871	1.0875	1.0873	1.0873	2.1680	2.1680
C2	1.5282		1.4578	2.6267	2.1617	2.1706	2.1706	1.0898	1.0898
C3	2.4819	1.4578		1.1694	3.4156	2.7578	2.7578	2.0739	2.0739
N4	3.4871	2.6267	1.1694		4.4955	3.5785	3.5785	3.1497	3.1497
H5	1.0875	2.1617	3.4156	4.4955		1.7615	1.7615	2.5014	2.5014
H6	1.0873	2.1706	2.7578	3.5785	1.7615		1.7581	2.5246	3.0734
H7	1.0873	2.1706	2.7578	3.5785	1.7615	1.7581		3.0734	2.5246
H8	2.1680	1.0898	2.0739	3.1497	2.5014	2.5246	3.0734		1.7474
H9	2.1680	1.0898	2.0739	3.1497	2.5014	3.0734	2.5246	1.7474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.421	C1	C2	H8	110.691
C1	C2	H9	110.691	C2	C1	H5	110.335
C2	C1	H6	111.061	C2	C1	H7	111.061
C2	C3	N4	177.635	C3	C2	H8	108.114
C3	C2	H9	108.114	H5	C1	H6	108.185
H5	C1	H7	108.185	H6	C1	H7	107.902
H8	C2	H9	106.584

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

using model chemistry: MP2/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/cc-pVTZ

States and conformations

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