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	hartrees
Energy at 0K	-132.375162
Energy at 298.15K	-132.377734
HF Energy	-131.927620
Nuclear repulsion energy	58.044877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	2946	3.16
2	A₁	2240	2093	0.19
3	A₁	1465	1369	1.62
4	A₁	947	885	1.53
5	E	3255	3041	1.18
5	E	3255	3041	1.18
6	E	1537	1437	9.16
6	E	1537	1437	9.16
7	E	1091	1020	1.79
7	E	1091	1020	1.79
8	E	364	340	0.59
8	E	364	340	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.187
C2	0.000	0.000	0.273
N3	0.000	0.000	1.451
H4	0.000	1.021	-1.559
H5	0.884	-0.510	-1.559
H6	-0.884	-0.510	-1.559

	C1	C2	N3	H4	H5	H6
C1		1.4598	2.6380	1.0863	1.0863	1.0863
C2	1.4598		1.1782	2.0970	2.0970	2.0970
N3	2.6380	1.1782		3.1784	3.1784	3.1784
H4	1.0863	2.0970	3.1784		1.7677	1.7677
H5	1.0863	2.0970	3.1784	1.7677		1.7677
H6	1.0863	2.0970	3.1784	1.7677	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.031
C2	C1	H5	110.031	C2	C1	H6	110.031
H4	C1	H5	108.906	H4	C1	H6	108.906
H5	C1	H6	108.906

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: MP2=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 CH3CN (Acetonitrile)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)