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	hartrees
Energy at 0K	-1191.170511
Energy at 298.15K	-1191.173840
HF Energy	-1190.943618
Nuclear repulsion energy	372.938671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3180	1.46
2	A	1431	1431	0.64
3	A	1337	1337	24.05
4	A	1114	1114	110.30
5	A	1053	1053	46.37
6	A	801	801	85.93
7	A	431	431	4.10
8	A	289	289	1.28
9	A	162	162	1.39
10	A	78	78	0.69
11	B	3195	3195	7.71
12	B	1369	1369	3.76
13	B	1291	1291	23.22
14	B	1082	1082	10.22
15	B	772	772	112.10
16	B	403	403	8.34
17	B	365	365	19.58
18	B	339	339	10.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.244	0.724	0.409
C2	0.244	-0.724	0.409
H3	-1.329	0.768	0.379
H4	1.329	-0.768	0.379
F5	0.244	1.310	1.585
F6	-0.244	-1.310	1.585
Cl7	0.407	1.615	-1.006
Cl8	-0.407	-1.615	-1.006

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5280	1.0862	2.1681	1.4013	2.3495	1.7943	2.7387
C2	1.5280		2.1681	1.0862	2.3495	1.4013	2.7387	1.7943
H3	1.0862	2.1681		3.0697	2.0546	2.6365	2.3762	2.9064
H4	2.1681	1.0862	3.0697		2.6365	2.0546	2.9064	2.3762
F5	1.4013	2.3495	2.0546	2.6365		2.6651	2.6139	3.9613
F6	2.3495	1.4013	2.6365	2.0546	2.6651		3.9613	2.6139
Cl7	1.7943	2.7387	2.3762	2.9064	2.6139	3.9613		3.3309
Cl8	2.7387	1.7943	2.9064	2.3762	3.9613	2.6139	3.3309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.935	C1	C2	F6	106.574
C1	C2	Cl8	110.784	C2	C1	H3	110.935
C2	C1	F5	106.574	C2	C1	Cl7	110.784
H3	C1	F5	110.737	H3	C1	Cl7	108.654
H4	C2	F6	110.737	H4	C2	Cl8	108.654
F5	C1	Cl7	109.142	F6	C2	Cl8	109.142

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

using model chemistry: B2PLYP/3-21G*

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	0.007
2	C	0.007
3	H	0.271
4	H	0.271
5	F	-0.272
6	F	-0.272
7	Cl	-0.006
8	Cl	-0.006

	x	y	z	Total
	0.000	0.000	-0.291	0.291
CHELPG
AIM
ESP

	x	y	z
x	4.397	0.754	0.000
y	0.754	5.793	0.000
z	0.000	0.000	6.601

<r²>	250.311
(<r²>)^1/2	15.821