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	hartrees
Energy at 0K	-171.539215
Energy at 298.15K	-171.544290
HF Energy	-170.960881
Nuclear repulsion energy	102.769354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3007	16.11
2	A'	3125	2932	7.58
3	A'	3121	2928	12.45
4	A'	2453	2302	3.43
5	A'	1564	1467	6.71
6	A'	1541	1446	4.63
7	A'	1480	1389	2.36
8	A'	1407	1320	2.70
9	A'	1134	1064	4.83
10	A'	1063	998	1.25
11	A'	869	816	0.56
12	A'	553	519	0.83
13	A'	214	200	4.44
14	A"	3209	3011	15.45
15	A"	3167	2971	1.42
16	A"	1557	1461	7.60
17	A"	1331	1249	0.00
18	A"	1156	1085	0.34
19	A"	815	765	3.63
20	A"	395	370	0.43
21	A"	231	216	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.567	0.000
C2	0.000	0.814	0.000
C3	-0.779	-0.429	0.000
N4	-1.358	-1.433	0.000
H5	2.052	1.517	0.000
H6	1.821	0.003	0.883
H7	1.821	0.003	-0.883
H8	-0.296	1.399	0.876
H9	-0.296	1.399	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5337	2.5002	3.4995	1.0921	1.0916	1.0916	2.1759	2.1759
C2	1.5337		1.4671	2.6249	2.1693	2.1798	2.1798	1.0941	1.0941
C3	2.5002	1.4671		1.1583	3.4359	2.7797	2.7797	2.0839	2.0839
N4	3.4995	2.6249	1.1583		4.5090	3.5981	3.5981	3.1484	3.1484
H5	1.0921	2.1693	3.4359	4.5090		1.7679	1.7679	2.5088	2.5088
H6	1.0916	2.1798	2.7797	3.5981	1.7679		1.7654	2.5357	3.0857
H7	1.0916	2.1798	2.7797	3.5981	1.7679	1.7654		3.0857	2.5357
H8	2.1759	1.0941	2.0839	3.1484	2.5088	2.5357	3.0857		1.7513
H9	2.1759	1.0941	2.0839	3.1484	2.5088	3.0857	2.5357	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.837	C1	C2	H8	110.679
C1	C2	H9	110.679	C2	C1	H5	110.276
C2	C1	H6	111.143	C2	C1	H7	111.143
C2	C3	N4	177.891	C3	C2	H8	108.027
C3	C2	H9	108.027	H5	C1	H6	108.117
H5	C1	H7	108.117	H6	C1	H7	107.928
H8	C2	H9	106.326

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

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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