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	hartrees
Energy at 0K	-936.252466
Energy at 298.15K	-936.255642
HF Energy	-936.252466
Nuclear repulsion energy	419.630489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3015	4.54
2	A	1407	1340	36.96
3	A	1329	1266	20.12
4	A	1312	1250	167.69
5	A	1230	1171	303.76
6	A	1184	1128	236.82
7	A	1134	1081	121.09
8	A	898	855	89.60
9	A	826	787	43.96
10	A	698	665	38.99
11	A	571	544	4.30
12	A	527	502	8.43
13	A	452	431	2.31
14	A	378	360	0.31
15	A	321	306	0.85
16	A	238	227	2.54
17	A	188	179	1.61
18	A	76	72	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.479	-0.461
C2	-0.868	-0.168	-0.000
H3	0.461	0.554	-1.550
F4	0.541	1.721	0.075
Cl5	1.857	-0.492	0.024
F6	-0.933	-0.288	1.323
F7	-1.883	0.602	-0.409
F8	-1.010	-1.375	-0.554

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5448	1.0922	1.3551	1.7700	2.3881	2.3444	2.3664
C2	1.5448		2.1650	2.3568	2.7435	1.3301	1.3383	1.3361
H3	1.0922	2.1650		2.0023	2.3494	3.3024	2.6067	2.6222
F4	1.3551	2.3568	2.0023		2.5747	2.7861	2.7124	3.5191
Cl5	1.7700	2.7435	2.3494	2.5747		3.0843	3.9202	3.0547
F6	2.3881	1.3301	3.3024	2.7861	3.0843		2.1665	2.1707
F7	2.3444	1.3383	2.6067	2.7124	3.9202	2.1665		2.1667
F8	2.3664	1.3361	2.6222	3.5191	3.0547	2.1707	2.1667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.120	C1	C2	F7	108.597
C1	C2	F8	110.239	C2	C1	H3	109.166
C2	C1	F4	108.546	C2	C1	Cl5	111.538
H3	C1	F4	109.330	H3	C1	Cl5	107.989
F4	C1	Cl5	110.244	F6	C2	F7	108.564
F6	C2	F8	109.006	F7	C2	F8	108.223

All results from a given calculation for CF₃CHFCl (1,1,1,2-tetrafluorochloroethane)

using model chemistry: wB97X-D/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	-0.045
2	C	0.814
3	H	0.222
4	F	-0.227
5	Cl	0.082
6	F	-0.275
7	F	-0.294
8	F	-0.278

	x	y	z	Total
	0.447	-0.027	-1.481	1.548
CHELPG
AIM
ESP

	x	y	z
x	6.496	-0.709	0.279
y	-0.709	5.648	-0.102
z	0.279	-0.102	5.124

<r²>	221.134
(<r²>)^1/2	14.871

All results from a given calculation for CF3CHFCl (1,1,1,2-tetrafluorochloroethane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CF₃CHFCl (1,1,1,2-tetrafluorochloroethane)