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	hartrees
Energy at 0K	-132.707348
Energy at 298.15K	-132.709933
HF Energy	-132.707348
Nuclear repulsion energy	58.487597

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	3083	2953	2.51	194.52	0.00	0.01
2	A₁	2391	2291	12.29	75.51	0.17	0.29
3	A₁	1376	1319	2.06	5.22	0.43	0.60
4	A₁	953	913	1.30	5.78	0.06	0.11
5	E	3175	3041	0.42	57.74	0.75	0.86
5	E	3175	3041	0.42	57.74	0.75	0.86
6	E	1441	1380	10.80	5.25	0.75	0.86
6	E	1441	1380	10.80	5.25	0.75	0.86
7	E	1034	991	2.04	0.10	0.75	0.86
7	E	1034	991	2.04	0.10	0.75	0.86
8	E	376	361	0.45	1.56	0.75	0.86
8	E	376	361	0.45	1.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.176
C2	0.000	0.000	0.277
N3	0.000	0.000	1.434
H4	0.000	1.029	-1.549
H5	0.891	-0.514	-1.549
H6	-0.891	-0.514	-1.549

	C1	C2	N3	H4	H5	H6
C1		1.4537	2.6108	1.0941	1.0941	1.0941
C2	1.4537		1.1570	2.0965	2.0965	2.0965
N3	2.6108	1.1570		3.1562	3.1562	3.1562
H4	1.0941	2.0965	3.1562		1.7814	1.7814
H5	1.0941	2.0965	3.1562	1.7814		1.7814
H6	1.0941	2.0965	3.1562	1.7814	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.940
C2	C1	H5	109.940	C2	C1	H6	109.940
H4	C1	H5	108.998	H4	C1	H6	108.998
H5	C1	H6	108.998

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B1B95/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	0.597
2	C	-0.148
3	N	-0.262
4	H	-0.062
5	H	-0.062
6	H	-0.062

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

<r²>	45.201
(<r²>)^1/2	6.723

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)