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	hartrees
Energy at 0K	-131.847039
Energy at 298.15K
HF Energy	-131.742272
Nuclear repulsion energy	58.076370

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	3091	3091	1.92	109.96	0.00	0.00
2	A₁	2285	2285	0.03	27.42	0.29	0.46
3	A₁	1500	1500	10.70	15.58	0.63	0.78
4	A₁	917	917	2.15	3.53	0.20	0.33
5	E	3158	3158	1.73	61.42	0.75	0.86
5	E	3158	3158	1.73	61.42	0.75	0.86
6	E	1567	1567	13.40	21.83	0.75	0.86
6	E	1567	1567	13.40	21.83	0.75	0.86
7	E	1138	1138	3.75	0.02	0.75	0.86
7	E	1138	1138	3.75	0.02	0.75	0.86
8	E	446	446	0.09	3.79	0.75	0.86
8	E	446	446	0.09	3.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.185
C2	0.000	0.000	0.277
N3	0.000	0.000	1.448
H4	0.000	1.025	-1.564
H5	0.888	-0.513	-1.564
H6	-0.888	-0.513	-1.564

	C1	C2	N3	H4	H5	H6
C1		1.4617	2.6328	1.0930	1.0930	1.0930
C2	1.4617		1.1711	2.1069	2.1069	2.1069
N3	2.6328	1.1711		3.1814	3.1814	3.1814
H4	1.0930	2.1069	3.1814		1.7757	1.7757
H5	1.0930	2.1069	3.1814	1.7757		1.7757
H6	1.0930	2.1069	3.1814	1.7757	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.285
C2	C1	H5	110.285	C2	C1	H6	110.285
H4	C1	H5	108.646	H4	C1	H6	108.646
H5	C1	H6	108.646

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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=FULLultrafine/3-21G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)