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	hartrees
Energy at 0K	-132.375876
Energy at 298.15K	-132.378396
HF Energy	-131.921985
Nuclear repulsion energy	57.760297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3081	2942
2	A₁	2219	2119
3	A₁	1454	1388
4	A₁	929	887
5	E	3169	3026
5	E	3169	3025
6	E	1521	1452
6	E	1521	1452
7	E	1080	1031
7	E	1080	1031
8	E	347	331
8	E	347	331

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.193
C2	0.000	0.000	0.277
N3	0.000	0.000	1.457
H4	0.000	1.029	-1.568
H5	0.891	-0.515	-1.568
H6	-0.891	-0.515	-1.568

	C1	C2	N3	H4	H5	H6
C1		1.4695	2.6494	1.0956	1.0956	1.0956
C2	1.4695		1.1798	2.1125	2.1125	2.1125
N3	2.6494	1.1798		3.1950	3.1950	3.1950
H4	1.0956	2.1125	3.1950		1.7830	1.7830
H5	1.0956	2.1125	3.1950	1.7830		1.7830
H6	1.0956	2.1125	3.1950	1.7830	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.026
C2	C1	H5	110.026	C2	C1	H6	110.026
H4	C1	H5	108.910	H4	C1	H6	108.910
H5	C1	H6	108.910

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP4/6-31G*

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 CH3CN (Acetonitrile)

using model chemistry: MP4/6-31G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)