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	hartrees
Energy at 0K	-171.796150
Energy at 298.15K
HF Energy	-171.022006
Nuclear repulsion energy	103.375028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2993	17.21
2	A'	3105	2944	5.82
3	A'	3093	2933	14.21
4	A'	2380	2256	2.44
5	A'	1539	1459	5.04
6	A'	1512	1434	4.31
7	A'	1448	1373	1.41
8	A'	1386	1314	3.34
9	A'	1119	1061	3.04
10	A'	1050	995	0.69
11	A'	858	814	0.36
12	A'	553	524	0.59
13	A'	216	205	4.25
14	A"	3160	2996	16.22
15	A"	3127	2965	0.25
16	A"	1533	1454	6.68
17	A"	1321	1252	0.00
18	A"	1140	1081	0.44
19	A"	802	760	2.46
20	A"	403	382	0.40
21	A"	240	228	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.563	0.000
C2	0.000	0.813	0.000
C3	-0.764	-0.433	0.000
N4	-1.355	-1.420	0.000
H5	2.036	1.509	0.000
H6	1.799	-0.000	0.879
H7	1.799	-0.000	-0.879
H8	-0.294	1.386	0.874
H9	-0.294	1.386	-0.874

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5248	2.4769	3.4799	1.0851	1.0850	1.0850	2.1625	2.1625
C2	1.5248		1.4613	2.6126	2.1514	2.1615	2.1615	1.0859	1.0859
C3	2.4769	1.4613		1.1513	3.4070	2.7442	2.7442	2.0717	2.0717
N4	3.4799	2.6126	1.1513		4.4811	3.5697	3.5697	3.1250	3.1250
H5	1.0851	2.1514	3.4070	4.4811		1.7623	1.7623	2.4919	2.4919
H6	1.0850	2.1615	2.7442	3.5697	1.7623		1.7585	2.5109	3.0627
H7	1.0850	2.1615	2.7442	3.5697	1.7623	1.7585		3.0627	2.5109
H8	2.1625	1.0859	2.0717	3.1250	2.4919	2.5109	3.0627		1.7489
H9	2.1625	1.0859	2.0717	3.1250	2.4919	3.0627	2.5109	1.7489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.070	C1	C2	H8	110.728
C1	C2	H9	110.728	C2	C1	H5	109.899
C2	C1	H6	110.710	C2	C1	H7	110.710
C2	C3	N4	179.392	C3	C2	H8	107.933
C3	C2	H9	107.933	H5	C1	H6	108.598
H5	C1	H7	108.598	H6	C1	H7	108.262
H8	C2	H9	107.265

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVTZ

States and conformations

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