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	hartrees
Energy at 0K	-132.751504
Energy at 298.15K	-132.754116
HF Energy	-132.751504
Nuclear repulsion energy	58.717479

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	3079	2940	2.56	167.74	0.00	0.00
2	A₁	2412	2304	10.83	61.17	0.23	0.38
3	A₁	1421	1357	4.34	6.42	0.64	0.78
4	A₁	938	896	1.82	3.47	0.10	0.19
5	E	3163	3021	0.64	61.10	0.75	0.86
5	E	3163	3021	0.64	61.09	0.75	0.86
6	E	1483	1416	13.24	9.53	0.75	0.86
6	E	1483	1416	13.22	9.54	0.75	0.86
7	E	1068	1020	2.30	0.01	0.75	0.86
7	E	1068	1020	2.30	0.01	0.75	0.86
8	E	385	368	0.26	4.97	0.75	0.86
8	E	385	368	0.26	4.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.174
C2	0.000	0.000	0.281
N3	0.000	0.000	1.428
H4	0.000	1.024	-1.546
H5	0.887	-0.512	-1.546
H6	-0.887	-0.512	-1.546

	C1	C2	N3	H4	H5	H6
C1		1.4550	2.6025	1.0897	1.0897	1.0897
C2	1.4550		1.1475	2.0945	2.0945	2.0945
N3	2.6025	1.1475		3.1459	3.1459	3.1459
H4	1.0897	2.0945	3.1459		1.7740	1.7740
H5	1.0897	2.0945	3.1459	1.7740		1.7740
H6	1.0897	2.0945	3.1459	1.7740	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.963
C2	C1	H5	109.963	C2	C1	H6	109.963
H4	C1	H5	108.975	H4	C1	H6	108.975
H5	C1	H6	108.975

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: wB97X-D/TZVP

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	-0.409
2	C	0.046
3	N	-0.141
4	H	0.168
5	H	0.168
6	H	0.168

	x	y	z	Total
	0.000	0.000	-4.021	4.021
CHELPG
AIM
ESP

	x	y	z
x	2.985	0.000	0.000
y	0.000	2.985	-0.000
z	0.000	-0.000	5.507

<r²>	44.973
(<r²>)^1/2	6.706

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)