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	hartrees
Energy at 0K	-171.643038
Energy at 298.15K
HF Energy	-171.016661
Nuclear repulsion energy	102.887721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3018	22.25
2	A'	3099	2958	8.07
3	A'	3081	2941	17.68
4	A'	2362	2254	1.08
5	A'	1529	1460	4.77
6	A'	1507	1438	4.07
7	A'	1455	1389	0.93
8	A'	1389	1326	3.50
9	A'	1118	1067	2.98
10	A'	1037	990	0.77
11	A'	850	811	0.82
12	A'	542	517	0.56
13	A'	209	200	4.03
14	A"	3168	3023	22.80
15	A"	3139	2996	0.32
16	A"	1524	1455	6.27
17	A"	1310	1250	0.14
18	A"	1140	1088	0.56
19	A"	805	768	1.29
20	A"	381	364	0.27
21	A"	227	217	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.562	0.000
C2	0.000	0.819	0.000
C3	-0.772	-0.431	0.000
N4	-1.358	-1.428	0.000
H5	2.047	1.511	0.000
H6	1.806	-0.004	0.884
H7	1.806	-0.004	-0.884
H8	-0.293	1.395	0.880
H9	-0.293	1.395	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5325	2.4891	3.4907	1.0906	1.0903	1.0903	2.1730	2.1730
C2	1.5325		1.4695	2.6254	2.1609	2.1726	2.1726	1.0914	1.0914
C3	2.4891	1.4695		1.1561	3.4234	2.7580	2.7580	2.0824	2.0824
N4	3.4907	2.6254	1.1561		4.4978	3.5795	3.5795	3.1422	3.1422
H5	1.0906	2.1609	3.4234	4.4978		1.7711	1.7711	2.5031	2.5031
H6	1.0903	2.1726	2.7580	3.5795	1.7711		1.7677	2.5224	3.0779
H7	1.0903	2.1726	2.7580	3.5795	1.7711	1.7677		3.0779	2.5224
H8	2.1730	1.0914	2.0824	3.1422	2.5031	2.5224	3.0779		1.7599
H9	2.1730	1.0914	2.0824	3.1422	2.5031	3.0779	2.5224	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.007	C1	C2	H8	110.698
C1	C2	H9	110.698	C2	C1	H5	109.789
C2	C1	H6	110.730	C2	C1	H7	110.730
C2	C3	N4	178.749	C3	C2	H8	107.902
C3	C2	H9	107.902	H5	C1	H6	108.604
H5	C1	H7	108.604	H6	C1	H7	108.322
H8	C2	H9	107.461

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

using model chemistry: CCSD/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/TZVP

States and conformations

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