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	hartrees
Energy at 0K	-1197.430079
Energy at 298.15K	-1197.433537
HF Energy	-1197.430079
Nuclear repulsion energy	376.233364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3015	0.10
2	A	1400	1350	8.52
3	A	1296	1250	7.74
4	A	1125	1085	192.70
5	A	1063	1025	104.89
6	A	825	795	102.18
7	A	457	440	2.08
8	A	312	301	1.33
9	A	165	159	0.69
10	A	74	72	0.65
11	B	3139	3027	9.03
12	B	1349	1301	5.62
13	B	1233	1189	27.01
14	B	1085	1047	32.84
15	B	817	788	101.77
16	B	435	420	13.34
17	B	388	374	8.04
18	B	327	316	11.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.218	0.733	0.404
C2	0.218	-0.733	0.404
H3	-1.302	0.827	0.343
H4	1.302	-0.827	0.343
F5	0.218	1.303	1.556
F6	-0.218	-1.303	1.556
Cl7	0.491	1.598	-0.987
Cl8	-0.491	-1.598	-0.987

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5287	1.0896	2.1789	1.3584	2.3397	1.7848	2.7276
C2	1.5287		2.1789	1.0896	2.3397	1.3584	2.7276	1.7848
H3	1.0896	2.1789		3.0851	2.0026	2.6806	2.3618	2.8824
H4	2.1789	1.0896	3.0851		2.6806	2.0026	2.8824	2.3618
F5	1.3584	2.3397	2.0026	2.6806		2.6433	2.5744	3.9230
F6	2.3397	1.3584	2.6806	2.0026	2.6433		3.9230	2.5744
Cl7	1.7848	2.7276	2.3618	2.8824	2.5744	3.9230		3.3440
Cl8	2.7276	1.7848	2.8824	2.3618	3.9230	2.5744	3.3440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.543	C1	C2	F6	108.121
C1	C2	Cl8	110.573	C2	C1	H3	111.543
C2	C1	F5	108.121	C2	C1	Cl7	110.573
H3	C1	F5	109.292	H3	C1	Cl7	108.055
H4	C2	F6	109.292	H4	C2	Cl8	108.055
F5	C1	Cl7	109.229	F6	C2	Cl8	109.229

All results from a given calculation for CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)

using model chemistry: B3PW91/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	0.042
2	C	0.042
3	H	0.181
4	H	0.181
5	F	-0.161
6	F	-0.161
7	Cl	-0.062
8	Cl	-0.062

	x	y	z	Total
	0.000	0.000	-0.475	0.475
CHELPG
AIM
ESP

	x	y	z
x	5.609	0.759	0.000
y	0.759	6.996	0.000
z	0.000	0.000	7.607

<r²>	247.341
(<r²>)^1/2	15.727