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	hartrees
Energy at 0K	-130.271542
Energy at 298.15K	-130.274196
HF Energy	-130.271542
Nuclear repulsion energy	58.122145

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	3569	2914	0.44	47.07	0.00	0.00
2	A₁	2767	2259	6.45	13.73	0.23	0.37
3	A₁	1698	1386	0.21	8.32	0.71	0.83
4	A₁	1038	848	5.85	4.45	0.26	0.42
5	E	3744	3057	3.59	32.40	0.75	0.86
5	E	3744	3057	3.59	32.40	0.75	0.86
6	E	1784	1456	6.25	17.42	0.75	0.86
6	E	1784	1456	6.25	17.42	0.75	0.86
7	E	1257	1026	1.99	0.24	0.75	0.86
7	E	1257	1026	1.99	0.24	0.75	0.86
8	E	438	357	1.40	2.55	0.75	0.86
8	E	438	357	1.40	2.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.195
C2	0.000	0.000	0.291
N3	0.000	0.000	1.446
H4	0.000	1.023	-1.566
H5	0.886	-0.512	-1.566
H6	-0.886	-0.512	-1.566

	C1	C2	N3	H4	H5	H6
C1		1.4863	2.6406	1.0884	1.0884	1.0884
C2	1.4863		1.1542	2.1207	2.1207	2.1207
N3	2.6406	1.1542		3.1809	3.1809	3.1809
H4	1.0884	2.1207	3.1809		1.7720	1.7720
H5	1.0884	2.1207	3.1809	1.7720		1.7720
H6	1.0884	2.1207	3.1809	1.7720	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.950
C2	C1	H5	109.950	C2	C1	H6	109.950
H4	C1	H5	108.989	H4	C1	H6	108.989
H5	C1	H6	108.989

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HF/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	-0.181
2	C	0.075
3	N	-0.198
4	H	0.101
5	H	0.101
6	H	0.101

	x	y	z	Total
	0.000	0.000	-3.096	3.096
CHELPG
AIM
ESP

<r²>	45.060
(<r²>)^1/2	6.713

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)