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	hartrees
Energy at 0K	-171.581721
Energy at 298.15K
HF Energy	-170.971775
Nuclear repulsion energy	102.472989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	2989	21.53
2	A'	3128	2921	8.24
3	A'	3115	2909	19.94
4	A'	2349	2194	1.48
5	A'	1551	1448	5.01
6	A'	1528	1427	3.72
7	A'	1471	1373	1.21
8	A'	1396	1304	3.86
9	A'	1126	1051	3.09
10	A'	1047	978	0.88
11	A'	853	797	0.93
12	A'	534	499	0.80
13	A'	207	193	3.97
14	A"	3208	2995	21.32
15	A"	3173	2963	0.98
16	A"	1543	1441	6.70
17	A"	1318	1231	0.08
18	A"	1145	1069	0.49
19	A"	806	753	1.44
20	A"	374	349	0.17
21	A"	225	210	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.576	0.000
C2	0.000	0.821	0.000
C3	-0.768	-0.439	0.000
N4	-1.364	-1.443	0.000
H5	2.041	1.531	0.000
H6	1.815	0.015	0.884
H7	1.815	0.015	-0.884
H8	-0.299	1.394	0.879
H9	-0.299	1.394	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5335	2.4976	3.5156	1.0901	1.0896	1.0896	2.1744	2.1744
C2	1.5335		1.4753	2.6427	2.1607	2.1735	2.1735	1.0913	1.0913
C3	2.4976	1.4753		1.1674	3.4305	2.7671	2.7671	2.0865	2.0865
N4	3.5156	2.6427	1.1674		4.5204	3.6069	3.6069	3.1552	3.1552
H5	1.0901	2.1607	3.4305	4.5204		1.7695	1.7695	2.5030	2.5030
H6	1.0896	2.1735	2.7671	3.6069	1.7695		1.7678	2.5240	3.0787
H7	1.0896	2.1735	2.7671	3.6069	1.7695	1.7678		3.0787	2.5240
H8	2.1744	1.0913	2.0865	3.1552	2.5030	2.5240	3.0787		1.7580
H9	2.1744	1.0913	2.0865	3.1552	2.5030	3.0787	2.5240	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.199	C1	C2	H8	110.741
C1	C2	H9	110.741	C2	C1	H5	109.724
C2	C1	H6	110.770	C2	C1	H7	110.770
C2	C3	N4	179.338	C3	C2	H8	107.827
C3	C2	H9	107.827	H5	C1	H6	108.543
H5	C1	H7	108.543	H6	C1	H7	108.426
H8	C2	H9	107.313

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

using model chemistry: CCSD/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: CCSD/6-31+G**

States and conformations

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