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	hartrees
Energy at 0K	-131.977156
Energy at 298.15K	-131.979877
HF Energy	-131.977156
Nuclear repulsion energy	59.147138

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	3196	2891	4.65	175.21	0.00	0.00
2	A₁	2590	2343	17.91	71.72	0.11	0.20
3	A₁	1534	1387	0.10	2.52	0.44	0.61
4	A₁	960	868	6.22	6.26	0.07	0.13
5	E	3271	2959	3.03	52.18	0.75	0.86
5	E	3271	2959	3.03	52.18	0.75	0.86
6	E	1594	1442	9.95	4.59	0.75	0.86
6	E	1594	1442	9.95	4.59	0.75	0.86
7	E	1160	1049	1.18	0.10	0.75	0.86
7	E	1160	1049	1.18	0.10	0.75	0.86
8	E	425	385	1.83	1.90	0.75	0.86
8	E	425	385	1.83	1.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.174
C2	0.000	0.000	0.290
N3	0.000	0.000	1.417
H4	0.000	1.017	-1.538
H5	0.881	-0.509	-1.538
H6	-0.881	-0.509	-1.538

	C1	C2	N3	H4	H5	H6
C1		1.4642	2.5908	1.0803	1.0803	1.0803
C2	1.4642		1.1266	2.0917	2.0917	2.0917
N3	2.5908	1.1266		3.1244	3.1244	3.1244
H4	1.0803	2.0917	3.1244		1.7620	1.7620
H5	1.0803	2.0917	3.1244	1.7620		1.7620
H6	1.0803	2.0917	3.1244	1.7620	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	180.000	C2	C1	H4	109.660
C2	C1	H5	109.660	C2	C1	H6	109.660
H4	C1	H5	109.282	H4	C1	H6	109.282
H5	C1	H6	109.282

All results from a given calculation for CH₃CN (Acetonitrile)

using model chemistry: HF/daug-cc-pVTZ

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	-0.490
2	C	-0.453
3	N	-0.769
4	H	0.571
5	H	0.571
6	H	0.571

	x	y	z	Total
	0.000	0.000	-4.202	4.202
CHELPG
AIM
ESP

<r²>	44.773
(<r²>)^1/2	6.691

All results from a given calculation for CH3CN (Acetonitrile)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CN (Acetonitrile)