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	hartrees
Energy at 0K	-131.045141
Energy at 298.15K	-131.047625
HF Energy	-131.045141
Nuclear repulsion energy	57.151189

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	3341	3341	1.45	50.15	0.00	0.00
2	A₁	2454	2454	8.33	15.23	0.24	0.39
3	A₁	1558	1558	0.76	10.28	0.68	0.81
4	A₁	962	962	1.88	3.56	0.25	0.41
5	E	3505	3505	3.89	31.77	0.75	0.86
5	E	3505	3505	3.89	31.77	0.75	0.86
6	E	1650	1650	8.79	16.60	0.75	0.86
6	E	1650	1650	8.80	16.59	0.75	0.86
7	E	1150	1150	3.62	0.21	0.75	0.86
7	E	1150	1150	3.62	0.21	0.75	0.86
8	E	377	377	0.31	2.00	0.75	0.86
8	E	377	377	0.31	2.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.209
C2	0.000	0.000	0.283
N3	0.000	0.000	1.473
H4	0.000	1.036	-1.586
H5	0.897	-0.518	-1.586
H6	-0.897	-0.518	-1.586

	C1	C2	N3	H4	H5	H6
C1		1.4925	2.6825	1.1021	1.1021	1.1021
C2	1.4925		1.1901	2.1370	2.1370	2.1370
N3	2.6825	1.1901		3.2299	3.2299	3.2299
H4	1.1021	2.1370	3.2299		1.7938	1.7938
H5	1.1021	2.1370	3.2299	1.7938		1.7938
H6	1.1021	2.1370	3.2299	1.7938	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.992
C2	C1	H5	109.992	C2	C1	H6	109.992
H4	C1	H5	108.945	H4	C1	H6	108.945
H5	C1	H6	108.945

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.227
2	C	0.066
3	N	-0.184
4	H	0.115
5	H	0.115
6	H	0.115

	x	y	z	Total
	0.000	0.000	-3.026	3.026
CHELPG
AIM
ESP

	x	y	z
x	1.211	0.000	0.000
y	0.000	1.211	-0.000
z	0.000	-0.000	3.017

<r²>	45.908
(<r²>)^1/2	6.776

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)