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	hartrees
Energy at 0K	-171.729121
Energy at 298.15K
HF Energy	-171.021776
Nuclear repulsion energy	103.057407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	2952	16.24
2	A'	3095	2890	6.06
3	A'	3079	2875	14.14
4	A'	2378	2221	2.01
5	A'	1528	1427	4.92
6	A'	1501	1402	4.20
7	A'	1440	1344	1.28
8	A'	1377	1286	3.60
9	A'	1114	1040	3.13
10	A'	1042	973	0.80
11	A'	853	797	0.45
12	A'	548	512	0.58
13	A'	213	199	4.25
14	A"	3165	2955	15.77
15	A"	3135	2927	0.21
16	A"	1521	1420	6.60
17	A"	1313	1226	0.00
18	A"	1134	1059	0.47
19	A"	798	745	2.39
20	A"	390	364	0.44
21	A"	226	211	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.562	0.000
C2	0.000	0.817	0.000
C3	-0.768	-0.434	0.000
N4	-1.359	-1.424	0.000
H5	2.045	1.510	0.000
H6	1.806	-0.002	0.882
H7	1.806	-0.002	-0.882
H8	-0.295	1.392	0.877
H9	-0.295	1.392	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5306	2.4858	3.4887	1.0884	1.0882	1.0882	2.1707	2.1707
C2	1.5306		1.4678	2.6204	2.1589	2.1700	2.1700	1.0895	1.0895
C3	2.4858	1.4678		1.1527	3.4192	2.7548	2.7548	2.0802	2.0802
N4	3.4887	2.6204	1.1527		4.4934	3.5795	3.5795	3.1353	3.1353
H5	1.0884	2.1589	3.4192	4.4934		1.7669	1.7669	2.5011	2.5011
H6	1.0882	2.1700	2.7548	3.5795	1.7669		1.7635	2.5211	3.0740
H7	1.0882	2.1700	2.7548	3.5795	1.7669	1.7635		3.0740	2.5211
H8	2.1707	1.0895	2.0802	3.1353	2.5011	2.5211	3.0740		1.7542
H9	2.1707	1.0895	2.0802	3.1353	2.5011	3.0740	2.5211	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.990	C1	C2	H8	110.764
C1	C2	H9	110.764	C2	C1	H5	109.888
C2	C1	H6	110.786	C2	C1	H7	110.786
C2	C3	N4	179.262	C3	C2	H8	107.952
C3	C2	H9	107.952	H5	C1	H6	108.531
H5	C1	H7	108.531	H6	C1	H7	108.248
H8	C2	H9	107.235

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

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

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