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	hartrees
Energy at 0K	-132.727271
Energy at 298.15K	-132.729899
HF Energy	-132.727271
Nuclear repulsion energy	58.653312

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	3100	3100	1.99	135.58	0.00	0.00
2	A₁	2436	2436	8.48	50.20	0.27	0.42
3	A₁	1426	1426	4.71	6.88	0.70	0.82
4	A₁	945	945	2.83	3.78	0.16	0.28
5	E	3179	3179	0.69	61.79	0.75	0.86
5	E	3179	3179	0.70	61.72	0.75	0.86
6	E	1499	1499	12.61	10.89	0.75	0.86
6	E	1499	1499	12.63	10.92	0.75	0.86
7	E	1075	1075	3.24	0.04	0.75	0.86
7	E	1075	1075	3.25	0.03	0.75	0.86
8	E	394	394	0.27	3.88	0.75	0.86
8	E	394	394	0.26	3.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.177
C2	0.000	0.000	0.283
N3	0.000	0.000	1.430
H4	0.000	1.024	-1.549
H5	0.887	-0.512	-1.549
H6	-0.887	-0.512	-1.549

	C1	C2	N3	H4	H5	H6
C1		1.4592	2.6067	1.0896	1.0896	1.0896
C2	1.4592		1.1475	2.0987	2.0987	2.0987
N3	2.6067	1.1475		3.1505	3.1505	3.1505
H4	1.0896	2.0987	3.1505		1.7733	1.7733
H5	1.0896	2.0987	3.1505	1.7733		1.7733
H6	1.0896	2.0987	3.1505	1.7733	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.008
C2	C1	H5	110.008	C2	C1	H6	110.008
H4	C1	H5	108.929	H4	C1	H6	108.929
H5	C1	H6	108.929

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: M06-2X/6-311G*

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	-0.703
2	C	0.141
3	N	-0.277
4	H	0.280
5	H	0.280
6	H	0.280

	x	y	z	Total
	0.000	0.000	-3.878	3.878
CHELPG
AIM
ESP

	x	y	z
x	2.735	0.000	0.000
y	0.000	2.738	-0.002
z	0.000	-0.002	5.136

<r²>	45.057
(<r²>)^1/2	6.712

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)