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	hartrees
Energy at 0K	-171.633324
Energy at 298.15K
HF Energy	-171.002147
Nuclear repulsion energy	102.482083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3003	21.87
2	A'	3084	2943	8.27
3	A'	3067	2926	17.64
4	A'	2334	2227	0.83
5	A'	1527	1457	4.74
6	A'	1503	1434	3.58
7	A'	1445	1379	1.07
8	A'	1379	1316	3.54
9	A'	1114	1063	2.65
10	A'	1040	992	0.89
11	A'	848	809	0.76
12	A'	543	518	0.60
13	A'	212	203	3.98
14	A"	3153	3009	22.85
15	A"	3124	2981	0.50
16	A"	1521	1452	6.26
17	A"	1310	1250	0.03
18	A"	1134	1082	0.52
19	A"	800	763	1.80
20	A"	388	370	0.29
21	A"	231	220	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.569	0.000
C2	0.000	0.821	0.000
C3	-0.771	-0.437	0.000
N4	-1.365	-1.434	0.000
H5	2.051	1.525	0.000
H6	1.814	0.002	0.888
H7	1.814	0.002	-0.888
H8	-0.296	1.398	0.883
H9	-0.296	1.398	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5373	2.4992	3.5099	1.0949	1.0944	1.0944	2.1802	2.1802
C2	1.5373		1.4751	2.6361	2.1684	2.1791	2.1791	1.0955	1.0955
C3	2.4992	1.4751		1.1611	3.4368	2.7684	2.7684	2.0905	2.0905
N4	3.5099	2.6361	1.1611		4.5196	3.6000	3.6000	3.1532	3.1532
H5	1.0949	2.1684	3.4368	4.5196		1.7783	1.7783	2.5111	2.5111
H6	1.0944	2.1791	2.7684	3.6000	1.7783		1.7751	2.5303	3.0881
H7	1.0944	2.1791	2.7684	3.6000	1.7783	1.7751		3.0881	2.5303
H8	2.1802	1.0955	2.0905	3.1532	2.5111	2.5303	3.0881		1.7655
H9	2.1802	1.0955	2.0905	3.1532	2.5111	3.0881	2.5303	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.101	C1	C2	H8	110.682
C1	C2	H9	110.682	C2	C1	H5	109.791
C2	C1	H6	110.665	C2	C1	H7	110.665
C2	C3	N4	179.267	C3	C2	H8	107.914
C3	C2	H9	107.914	H5	C1	H6	108.636
H5	C1	H7	108.636	H6	C1	H7	108.389
H8	C2	H9	107.369

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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