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	hartrees
Energy at 0K	-131.944262
Energy at 298.15K	-131.946973
HF Energy	-131.944262
Nuclear repulsion energy	58.784572

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	3204	2917	5.33	176.64	0.00	0.00
2	A₁	2589	2358	18.21	68.04	0.13	0.23
3	A₁	1509	1374	0.07	2.40	0.45	0.62
4	A₁	968	881	6.71	6.56	0.08	0.14
5	E	3291	2997	3.31	53.69	0.75	0.86
5	E	3291	2997	3.31	53.69	0.75	0.86
6	E	1568	1428	10.00	4.71	0.75	0.86
6	E	1568	1428	10.00	4.71	0.75	0.86
7	E	1143	1041	1.20	0.11	0.75	0.86
7	E	1143	1041	1.20	0.11	0.75	0.86
8	E	418	380	1.72	2.26	0.75	0.86
8	E	418	380	1.72	2.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.180
C2	0.000	0.000	0.289
N3	0.000	0.000	1.425
H4	0.000	1.025	-1.544
H5	0.887	-0.512	-1.544
H6	-0.887	-0.512	-1.544

	C1	C2	N3	H4	H5	H6
C1		1.4690	2.6055	1.0873	1.0873	1.0873
C2	1.4690		1.1364	2.0999	2.0999	2.0999
N3	2.6055	1.1364		3.1412	3.1412	3.1412
H4	1.0873	2.0999	3.1412		1.7746	1.7746
H5	1.0873	2.0999	3.1412	1.7746		1.7746
H6	1.0873	2.0999	3.1412	1.7746	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.554
C2	C1	H5	109.554	C2	C1	H6	109.554
H4	C1	H5	109.388	H4	C1	H6	109.388
H5	C1	H6	109.388

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HF/aug-cc-pVDZ

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	0.433
2	C	-0.246
3	N	-0.322
4	H	0.045
5	H	0.045
6	H	0.045

	x	y	z	Total
	0.000	0.000	-4.232	4.232
CHELPG
AIM
ESP

<r²>	45.193
(<r²>)^1/2	6.723

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)