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	hartrees
Energy at 0K	-936.445449
Energy at 298.15K	-936.448661
HF Energy	-936.445449
Nuclear repulsion energy	420.164215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3008	5.44
2	A	1406	1343	34.90
3	A	1325	1265	20.39
4	A	1304	1245	182.19
5	A	1225	1169	305.95
6	A	1179	1126	250.72
7	A	1136	1084	125.89
8	A	892	852	81.64
9	A	824	787	50.51
10	A	708	677	39.94
11	A	581	554	4.20
12	A	538	514	8.48
13	A	456	436	2.03
14	A	381	363	0.21
15	A	324	310	0.99
16	A	244	233	2.91
17	A	190	181	1.90
18	A	75	71	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.456	0.485	-0.456
C2	-0.869	-0.168	-0.000
H3	0.457	0.557	-1.543
F4	0.539	1.724	0.076
Cl5	1.857	-0.493	0.024
F6	-0.937	-0.288	1.318
F7	-1.883	0.594	-0.411
F8	-1.002	-1.372	-0.553

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5455	1.0897	1.3504	1.7747	2.3842	2.3416	2.3630
C2	1.5455		2.1598	2.3592	2.7452	1.3251	1.3334	1.3311
H3	1.0897	2.1598		1.9969	2.3488	3.2930	2.5999	2.6140
F4	1.3504	2.3592	1.9969		2.5794	2.7874	2.7158	3.5146
Cl5	1.7747	2.7452	2.3488	2.5794		3.0864	3.9188	3.0468
F6	2.3842	1.3251	3.2930	2.7874	3.0864		2.1585	2.1624
F7	2.3416	1.3334	2.5999	2.7158	3.9188	2.1585		2.1587
F8	2.3630	1.3311	2.6140	3.5146	3.0468	2.1624	2.1587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.083	C1	C2	F7	108.627
C1	C2	F8	110.245	C2	C1	H3	108.860
C2	C1	F4	108.919	C2	C1	Cl5	111.358
H3	C1	F4	109.380	H3	C1	Cl5	107.764
F4	C1	Cl5	110.520	F6	C2	F7	108.568
F6	C2	F8	109.001	F7	C2	F8	108.225

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

using model chemistry: wB97X-D/TZVP

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	0.018
2	C	0.415
3	H	0.184
4	F	-0.156
5	Cl	-0.040
6	F	-0.131
7	F	-0.148
8	F	-0.141

	x	y	z	Total
	0.383	0.021	-1.464	1.513
CHELPG
AIM
ESP

	x	y	z
x	6.009	-0.794	0.321
y	-0.794	5.199	-0.144
z	0.321	-0.144	4.640

<r²>	220.807
(<r²>)^1/2	14.860

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

using model chemistry: wB97X-D/TZVP

States and conformations

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