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	hartrees
Energy at 0K	-132.741887
Energy at 298.15K	-132.744503
HF Energy	-132.741887
Nuclear repulsion energy	58.760463

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	3084	3084	0.92	168.22	0.00	0.01
2	A₁	2428	2428	11.64	68.85	0.16	0.27
3	A₁	1410	1410	1.91	3.88	0.44	0.61
4	A₁	940	940	1.82	5.61	0.06	0.12
5	E	3162	3162	0.03	50.98	0.75	0.86
5	E	3162	3162	0.04	50.79	0.75	0.86
6	E	1482	1482	11.06	5.01	0.75	0.86
6	E	1482	1482	11.08	4.98	0.75	0.86
7	E	1061	1061	2.16	0.07	0.75	0.86
7	E	1061	1061	2.16	0.07	0.75	0.86
8	E	389	389	0.70	1.76	0.75	0.86
8	E	389	389	0.70	1.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.175
C2	0.000	0.000	0.282
N3	0.000	0.000	1.427
H4	0.000	1.023	-1.544
H5	0.886	-0.512	-1.544
H6	-0.886	-0.512	-1.544

	C1	C2	N3	H4	H5	H6
C1		1.4577	2.6026	1.0877	1.0877	1.0877
C2	1.4577		1.1449	2.0936	2.0936	2.0936
N3	2.6026	1.1449		3.1426	3.1426	3.1426
H4	1.0877	2.0936	3.1426		1.7723	1.7723
H5	1.0877	2.0936	3.1426	1.7723		1.7723
H6	1.0877	2.0936	3.1426	1.7723	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.822
C2	C1	H5	109.822	C2	C1	H6	109.822
H4	C1	H5	109.118	H4	C1	H6	109.118
H5	C1	H6	109.118

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: M06-2X/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.442
2	C	0.890
3	N	-1.076
4	H	0.209
5	H	0.209
6	H	0.209

	x	y	z	Total
	0.000	0.000	-4.039	4.039
CHELPG
AIM
ESP

	x	y	z
x	3.458	0.000	0.000
y	0.000	3.462	-0.002
z	0.000	-0.002	5.746

<r²>	45.007
(<r²>)^1/2	6.709

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)