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	hartrees
Energy at 0K	-1197.240480
Energy at 298.15K
HF Energy	-1196.812934
Nuclear repulsion energy	377.542808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3144	3004	0.21	130.90	0.19	0.33
2	A	1409	1346	6.38	3.32	0.75	0.86
3	A	1302	1244	8.42	0.76	0.36	0.53
4	A	1137	1087	134.38	2.67	0.67	0.81
5	A	1075	1027	133.80	2.14	0.02	0.03
6	A	833	796	92.16	8.23	0.11	0.20
7	A	459	438	1.39	7.82	0.20	0.34
8	A	313	299	1.27	0.96	0.56	0.71
9	A	166	159	0.49	0.65	0.69	0.82
10	A	78	75	0.57	0.44	0.71	0.83
11	B	3157	3016	9.55	4.02	0.75	0.86
12	B	1354	1293	5.45	4.19	0.75	0.86
13	B	1242	1187	26.43	1.86	0.75	0.86
14	B	1087	1039	26.75	3.45	0.75	0.86
15	B	824	787	96.86	5.14	0.75	0.86
16	B	436	416	11.11	1.07	0.75	0.86
17	B	389	371	7.08	1.14	0.75	0.86
18	B	332	317	10.26	1.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.728	0.401
C2	0.223	-0.728	0.401
H3	-1.303	0.812	0.352
H4	1.303	-0.812	0.352
F5	0.223	1.298	1.553
F6	-0.223	-1.298	1.553
Cl7	0.472	1.596	-0.984
Cl8	-0.472	-1.596	-0.984

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5222	1.0842	2.1683	1.3604	2.3303	1.7755	2.7160
C2	1.5222		2.1683	1.0842	2.3303	1.3604	2.7160	1.7755
H3	1.0842	2.1683		3.0704	2.0011	2.6573	2.3550	2.8763
H4	2.1683	1.0842	3.0704		2.6573	2.0011	2.8763	2.3550
F5	1.3604	2.3303	2.0011	2.6573		2.6339	2.5660	3.9101
F6	2.3303	1.3604	2.6573	2.0011	2.6339		3.9101	2.5660
Cl7	1.7755	2.7160	2.3550	2.8763	2.5660	3.9101		3.3276
Cl8	2.7160	1.7755	2.8763	2.3550	3.9101	2.5660	3.3276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.487	C1	C2	F6	107.748
C1	C2	Cl8	110.658	C2	C1	H3	111.487
C2	C1	F5	107.748	C2	C1	Cl7	110.658
H3	C1	F5	109.367	H3	C1	Cl7	108.444
H4	C2	F6	109.367	H4	C2	Cl8	108.444
F5	C1	Cl7	109.105	F6	C2	Cl8	109.105

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

using model chemistry: B2PLYP=FULLultrafine/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	0.173
2	C	0.173
3	H	0.122
4	H	0.122
5	F	-0.180
6	F	-0.180
7	Cl	-0.115
8	Cl	-0.115

	x	y	z	Total
	0.000	0.000	-0.369	0.369
CHELPG
AIM
ESP

	x	y	z
x	5.829	0.691	0.000
y	0.691	7.394	0.000
z	0.000	0.000	7.769

<r²>	245.598
(<r²>)^1/2	15.672