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	hartrees
Energy at 0K	-171.770835
Energy at 298.15K	-171.775918
HF Energy	-171.019543
Nuclear repulsion energy	103.282678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3029	11.75
2	A'	3117	2959	6.85
3	A'	3110	2953	10.79
4	A'	2228	2115	0.02
5	A'	1534	1456	5.28
6	A'	1500	1424	5.27
7	A'	1432	1359	1.83
8	A'	1366	1297	2.66
9	A'	1112	1056	3.06
10	A'	1051	997	0.50
11	A'	862	818	0.03
12	A'	543	516	0.56
13	A'	209	199	3.69
14	A"	3192	3030	10.36
15	A"	3150	2990	0.27
16	A"	1528	1451	7.48
17	A"	1312	1245	0.00
18	A"	1128	1071	0.47
19	A"	797	757	2.83
20	A"	393	373	0.16
21	A"	240	228	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.559	0.000
C2	0.000	0.813	0.000
C3	-0.768	-0.418	0.000
N4	-1.350	-1.429	0.000
H5	2.040	1.499	0.000
H6	1.798	-0.004	0.877
H7	1.798	-0.004	-0.877
H8	-0.291	1.392	0.871
H9	-0.291	1.392	-0.871

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5215	2.4702	3.4749	1.0840	1.0838	1.0838	2.1590	2.1590
C2	1.5215		1.4509	2.6165	2.1528	2.1609	2.1609	1.0862	1.0862
C3	2.4702	1.4509		1.1660	3.4007	2.7437	2.7437	2.0652	2.0652
N4	3.4749	2.6165	1.1660		4.4795	3.5650	3.5650	3.1368	3.1368
H5	1.0840	2.1528	3.4007	4.4795		1.7569	1.7569	2.4911	2.4911
H6	1.0838	2.1609	2.7437	3.5650	1.7569		1.7533	2.5129	3.0611
H7	1.0838	2.1609	2.7437	3.5650	1.7569	1.7533		3.0611	2.5129
H8	2.1590	1.0862	2.0652	3.1368	2.4911	2.5129	3.0611		1.7426
H9	2.1590	1.0862	2.0652	3.1368	2.4911	3.0611	2.5129	1.7426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.391	C1	C2	H8	110.667
C1	C2	H9	110.667	C2	C1	H5	110.300
C2	C1	H6	110.962	C2	C1	H7	110.962
C2	C3	N4	177.926	C3	C2	H8	108.112
C3	C2	H9	108.112	H5	C1	H6	108.275
H5	C1	H7	108.275	H6	C1	H7	107.963
H8	C2	H9	106.674

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVTZ

States and conformations

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