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	hartrees
Energy at 0K	-171.714117
Energy at 298.15K
HF Energy	-171.016818
Nuclear repulsion energy	102.956690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	2997	21.85
2	A'	3098	2936	7.95
3	A'	3081	2919	17.48
4	A'	2366	2242	1.17
5	A'	1530	1450	4.87
6	A'	1507	1428	4.19
7	A'	1456	1380	0.99
8	A'	1390	1317	3.40
9	A'	1120	1061	3.01
10	A'	1039	984	0.77
11	A'	851	807	0.78
12	A'	544	515	0.56
13	A'	210	199	4.05
14	A"	3168	3001	22.36
15	A"	3139	2974	0.30
16	A"	1525	1445	6.38
17	A"	1312	1243	0.13
18	A"	1140	1081	0.55
19	A"	806	763	1.36
20	A"	384	364	0.28
21	A"	228	216	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.561	0.000
C2	0.000	0.819	0.000
C3	-0.771	-0.431	0.000
N4	-1.357	-1.426	0.000
H5	2.046	1.510	0.000
H6	1.805	-0.004	0.883
H7	1.805	-0.004	-0.883
H8	-0.293	1.394	0.879
H9	-0.293	1.394	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5316	2.4876	3.4889	1.0899	1.0895	1.0895	2.1716	2.1716
C2	1.5316		1.4683	2.6234	2.1599	2.1713	2.1713	1.0907	1.0907
C3	2.4876	1.4683		1.1553	3.4214	2.7565	2.7565	2.0810	2.0810
N4	3.4889	2.6234	1.1553		4.4952	3.5779	3.5779	3.1399	3.1399
H5	1.0899	2.1599	3.4214	4.4952		1.7698	1.7698	2.5016	2.5016
H6	1.0895	2.1713	2.7565	3.5779	1.7698		1.7663	2.5210	3.0759
H7	1.0895	2.1713	2.7565	3.5779	1.7698	1.7663		3.0759	2.5210
H8	2.1716	1.0907	2.0810	3.1399	2.5016	2.5210	3.0759		1.7585
H9	2.1716	1.0907	2.0810	3.1399	2.5016	3.0759	2.5210	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.025	C1	C2	H8	110.689
C1	C2	H9	110.689	C2	C1	H5	109.812
C2	C1	H6	110.739	C2	C1	H7	110.739
C2	C3	N4	178.787	C3	C2	H8	107.914
C3	C2	H9	107.914	H5	C1	H6	108.593
H5	C1	H7	108.593	H6	C1	H7	108.303
H8	C2	H9	107.436

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

using model chemistry: CCSD=FULL/TZVP

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/TZVP

States and conformations

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