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	hartrees
Energy at 0K	-22.954592
Energy at 298.15K	-22.957170
HF Energy	-22.954592
Nuclear repulsion energy	30.797265

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	3016	2939	9.16	174.94	0.00	0.00
2	A₁	2248	2190	6.87	57.59	0.22	0.36
3	A₁	1442	1405	8.71	11.63	0.64	0.78
4	A₁	910	886	4.18	5.68	0.14	0.25
5	E	3108	3029	7.75	70.70	0.75	0.86
5	E	3108	3029	7.76	70.71	0.75	0.86
6	E	1500	1461	16.56	15.46	0.75	0.86
6	E	1500	1461	16.56	15.46	0.75	0.86
7	E	1081	1053	1.87	0.24	0.75	0.86
7	E	1081	1053	1.87	0.24	0.75	0.86
8	E	366	357	0.15	5.57	0.75	0.86
8	E	366	357	0.15	5.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.199
C2	0.000	0.000	0.280
N3	0.000	0.000	1.463
H4	0.000	1.028	-1.578
H5	0.890	-0.514	-1.578
H6	-0.890	-0.514	-1.578

	C1	C2	N3	H4	H5	H6
C1		1.4790	2.6619	1.0957	1.0957	1.0957
C2	1.4790		1.1829	2.1237	2.1237	2.1237
N3	2.6619	1.1829		3.2103	3.2103	3.2103
H4	1.0957	2.1237	3.2103		1.7805	1.7805
H5	1.0957	2.1237	3.2103	1.7805		1.7805
H6	1.0957	2.1237	3.2103	1.7805	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.257
C2	C1	H5	110.257	C2	C1	H6	110.257
H4	C1	H5	108.674	H4	C1	H6	108.674
H5	C1	H6	108.674

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B3LYP/CEP-121G

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	-0.557
2	C	-0.277
3	N	0.228
4	H	0.202
5	H	0.202
6	H	0.202

	x	y	z	Total
	0.000	0.000	-4.036	4.036
CHELPG
AIM
ESP

<r²>	39.152
(<r²>)^1/2	6.257

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)