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	hartrees
Energy at 0K	-171.634707
Energy at 298.15K
HF Energy	-171.028831
Nuclear repulsion energy	103.671708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3238	17.32
2	A'	3176	3176	5.11
3	A'	3158	3158	14.99
4	A'	2473	2473	7.93
5	A'	1569	1569	5.26
6	A'	1543	1543	4.52
7	A'	1486	1486	1.18
8	A'	1418	1418	4.23
9	A'	1145	1145	3.55
10	A'	1065	1065	0.97
11	A'	874	874	0.86
12	A'	574	574	0.76
13	A'	223	223	5.02
14	A"	3244	3244	16.27
15	A"	3216	3216	0.01
16	A"	1563	1563	7.12
17	A"	1349	1349	0.00
18	A"	1167	1167	0.35
19	A"	820	820	2.71
20	A"	413	413	0.84
21	A"	231	231	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.559	0.000
C2	0.000	0.812	0.000
C3	-0.766	-0.434	0.000
N4	-1.352	-1.413	0.000
H5	2.033	1.502	0.000
H6	1.798	-0.002	0.877
H7	1.798	-0.002	-0.877
H8	-0.294	1.382	0.872
H9	-0.294	1.382	-0.872

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5243	2.4767	3.4697	1.0819	1.0816	1.0816	2.1608	2.1608
C2	1.5243		1.4626	2.6035	2.1470	2.1599	2.1599	1.0827	1.0827
C3	2.4767	1.4626		1.1409	3.4033	2.7444	2.7444	2.0691	2.0691
N4	3.4697	2.6035	1.1409		4.4671	3.5617	3.5617	3.1131	3.1131
H5	1.0819	2.1470	3.4033	4.4671		1.7562	1.7562	2.4883	2.4883
H6	1.0816	2.1599	2.7444	3.5617	1.7562		1.7534	2.5088	3.0582
H7	1.0816	2.1599	2.7444	3.5617	1.7562	1.7534		3.0582	2.5088
H8	2.1608	1.0827	2.0691	3.1131	2.4883	2.5088	3.0582		1.7446
H9	2.1608	1.0827	2.0691	3.1131	2.4883	3.0582	2.5088	1.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.014	C1	C2	H8	110.818
C1	C2	H9	110.818	C2	C1	H5	109.771
C2	C1	H6	110.818	C2	C1	H7	110.818
C2	C3	N4	179.326	C3	C2	H8	107.830
C3	C2	H9	107.830	H5	C1	H6	108.534
H5	C1	H7	108.534	H6	C1	H7	108.298
H8	C2	H9	107.342

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

using model chemistry: CISD/Def2TZVPP

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: CISD/Def2TZVPP

States and conformations

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