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	hartrees
Energy at 0K	-795.313714
Energy at 298.15K
HF Energy	-795.313714
Nuclear repulsion energy	251.372346

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	1075	1066	452.85	0.70	0.63	0.77
2	A₁	777	770	47.60	10.20	0.00	0.01
3	A₁	465	461	0.49	5.41	0.21	0.35
4	E	1197	1187	282.99	1.11	0.75	0.86
4	E	1197	1187	282.99	1.11	0.75	0.86
5	E	549	544	1.28	0.70	0.75	0.86
5	E	549	544	1.28	0.70	0.75	0.86
6	E	336	333	0.00	0.78	0.75	0.86
6	E	336	333	0.00	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.349
Cl2	0.000	0.000	1.403
F3	0.000	1.240	-0.806
F4	1.074	-0.620	-0.806
F5	-1.074	-0.620	-0.806

	C1	Cl2	F3	F4	F5
C1		1.7527	1.3218	1.3218	1.3218
Cl2	1.7527		2.5336	2.5336	2.5336
F3	1.3218	2.5336		2.1486	2.1486
F4	1.3218	2.5336	2.1486		2.1486
F5	1.3218	2.5336	2.1486	2.1486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	F3	110.202	Cl2	C1	F4	110.202
Cl2	C1	F5	110.202	F3	C1	F4	108.731
F3	C1	F5	108.731	F4	C1	F5	108.731

All results from a given calculation for CF₃Cl (Methane, chlorotrifluoro-)

using model chemistry: SVWN/aug-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	0.773
2	Cl	-0.082
3	F	-0.230
4	F	-0.230
5	F	-0.230

	x	y	z	Total
	0.000	0.000	0.322	0.322
CHELPG
AIM
ESP

	x	y	z
x	4.452	0.000	0.000
y	0.000	4.452	-0.000
z	0.000	-0.000	5.697

<r²>	113.918
(<r²>)^1/2	10.673

All results from a given calculation for CF3Cl (Methane, chlorotrifluoro-)

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃Cl (Methane, chlorotrifluoro-)