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	hartrees
Energy at 0K	-130.875739
Energy at 298.15K	-130.878196
HF Energy	-130.798255
Nuclear repulsion energy	56.770848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3349	3349	0.48	47.79	0.00	0.00
2	A₁	2311	2311	14.72	10.79	0.23	0.37
3	A₁	1569	1569	0.07	9.54	0.69	0.82
4	A₁	947	947	1.28	4.28	0.26	0.41
5	E	3515	3515	1.85	31.20	0.75	0.86
5	E	3515	3515	1.85	31.20	0.75	0.86
6	E	1667	1667	6.93	16.64	0.75	0.86
6	E	1667	1667	6.93	16.64	0.75	0.86
7	E	1157	1157	2.38	0.28	0.75	0.86
7	E	1157	1157	2.38	0.28	0.75	0.86
8	E	364	364	0.33	1.88	0.75	0.86
8	E	364	364	0.33	1.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.218
C2	0.000	0.000	0.282
N3	0.000	0.000	1.486
H4	0.000	1.036	-1.596
H5	0.897	-0.518	-1.596
H6	-0.897	-0.518	-1.596

	C1	C2	N3	H4	H5	H6
C1		1.4996	2.7035	1.1026	1.1026	1.1026
C2	1.4996		1.2039	2.1443	2.1443	2.1443
N3	2.7035	1.2039		3.2508	3.2508	3.2508
H4	1.1026	2.1443	3.2508		1.7940	1.7940
H5	1.1026	2.1443	3.2508	1.7940		1.7940
H6	1.1026	2.1443	3.2508	1.7940	1.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.048
C2	C1	H5	110.048	C2	C1	H6	110.048
H4	C1	H5	108.889	H4	C1	H6	108.889
H5	C1	H6	108.889

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=FULL/STO-3G

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: B2PLYP=FULL/STO-3G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)