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	hartrees
Energy at 0K	-132.685264
Energy at 298.15K	-132.687790
HF Energy	-132.685264
Nuclear repulsion energy	58.008370

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	2995	2995	6.18	211.17	0.01	0.01
2	A₁	2281	2281	8.63	87.08	0.15	0.26
3	A₁	1348	1348	1.34	7.62	0.40	0.57
4	A₁	915	915	0.66	6.04	0.05	0.09
5	E	3078	3078	2.63	63.67	0.75	0.86
5	E	3078	3078	2.63	63.68	0.75	0.86
6	E	1417	1417	9.58	5.60	0.75	0.86
6	E	1417	1417	9.59	5.61	0.75	0.86
7	E	1017	1017	1.35	0.07	0.75	0.86
7	E	1017	1017	1.35	0.07	0.75	0.86
8	E	355	355	0.24	1.25	0.75	0.86
8	E	355	355	0.24	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.185
C2	0.000	0.000	0.278
N3	0.000	0.000	1.448
H4	0.000	1.034	-1.563
H5	0.895	-0.517	-1.563
H6	-0.895	-0.517	-1.563

	C1	C2	N3	H4	H5	H6
C1		1.4632	2.6329	1.1005	1.1005	1.1005
C2	1.4632		1.1697	2.1110	2.1110	2.1110
N3	2.6329	1.1697		3.1828	3.1828	3.1828
H4	1.1005	2.1110	3.1828		1.7905	1.7905
H5	1.1005	2.1110	3.1828	1.7905		1.7905
H6	1.1005	2.1110	3.1828	1.7905	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	110.056
C2	C1	H5	110.056	C2	C1	H6	110.056
H4	C1	H5	108.880	H4	C1	H6	108.880
H5	C1	H6	108.880

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: B97D3/daug-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	0.775
2	C	-0.130
3	N	-0.169
4	H	-0.159
5	H	-0.159
6	H	-0.159

	x	y	z	Total
	0.000	0.000	-3.993	3.993
CHELPG
AIM
ESP

<r²>	45.824
(<r²>)^1/2	6.769

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)