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	hartrees
Energy at 0K	-171.740205
Energy at 298.15K
HF Energy	-171.015606
Nuclear repulsion energy	102.701253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3145	3006
2	A'	3076	2941
3	A'	3061	2926
4	A'	2303	2202
5	A'	1517	1450
6	A'	1491	1426
7	A'	1441	1378
8	A'	1373	1313
9	A'	1106	1058
10	A'	1027	981
11	A'	841	804
12	A'	532	509
13	A'	204	195
14	A"	3150	3011
15	A"	3118	2981
16	A"	1513	1447
17	A"	1297	1240
18	A"	1127	1077
19	A"	796	761
20	A"	371	354
21	A"	224	214

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.561	0.000
C2	0.000	0.822	0.000
C3	-0.774	-0.428	0.000
N4	-1.358	-1.432	0.000
H5	2.051	1.510	0.000
H6	1.805	-0.007	0.885
H7	1.805	-0.007	-0.885
H8	-0.291	1.399	0.881
H9	-0.291	1.399	-0.881

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5345	2.4900	3.4942	1.0915	1.0911	1.0911	2.1752	2.1752
C2	1.5345		1.4700	2.6321	2.1632	2.1743	2.1743	1.0925	1.0925
C3	2.4900	1.4700		1.1623	3.4251	2.7581	2.7581	2.0845	2.0845
N4	3.4942	2.6321	1.1623		4.5031	3.5803	3.5803	3.1511	3.1511
H5	1.0915	2.1632	3.4251	4.5031		1.7729	1.7729	2.5052	2.5052
H6	1.0911	2.1743	2.7581	3.5803	1.7729		1.7694	2.5239	3.0803
H7	1.0911	2.1743	2.7581	3.5803	1.7729	1.7694		3.0803	2.5239
H8	2.1752	1.0925	2.0845	3.1511	2.5052	2.5239	3.0803		1.7622
H9	2.1752	1.0925	2.0845	3.1511	2.5052	3.0803	2.5239	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.923	C1	C2	H8	110.665
C1	C2	H9	110.665	C2	C1	H5	109.775
C2	C1	H6	110.679	C2	C1	H7	110.679
C2	C3	N4	178.454	C3	C2	H8	107.959
C3	C2	H9	107.959	H5	C1	H6	108.646
H5	C1	H7	108.646	H6	C1	H7	108.357
H8	C2	H9	107.506

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

using model chemistry: CCSD(T)=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(T)=FULL/TZVP

States and conformations

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