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	hartrees
Energy at 0K	-1191.551272
Energy at 298.15K	-1191.554415
HF Energy	-1191.551272
Nuclear repulsion energy	366.358843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3066	0.78
2	A	1416	1366	4.20
3	A	1279	1235	15.30
4	A	1137	1097	164.38
5	A	1047	1010	44.79
6	A	739	713	79.61
7	A	396	382	8.74
8	A	276	266	0.84
9	A	152	147	1.73
10	A	74	71	0.83
11	B	3191	3079	3.64
12	B	1348	1300	1.38
13	B	1224	1181	32.90
14	B	1100	1061	8.11
15	B	712	687	116.18
16	B	395	381	18.58
17	B	342	330	13.56
18	B	307	296	9.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.228	0.725	0.451
C2	0.228	-0.725	0.451
H3	-1.304	0.827	0.335
H4	1.304	-0.827	0.335
F5	0.228	1.327	1.613
F6	-0.228	-1.327	1.613
Cl7	0.554	1.600	-1.033
Cl8	-0.554	-1.600	-1.033

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5194	1.0866	2.1835	1.3864	2.3580	1.8922	2.7769
C2	1.5194		2.1835	1.0866	2.3580	1.3864	2.7769	1.8922
H3	1.0866	2.1835		3.0877	2.0572	2.7257	2.4334	2.8846
H4	2.1835	1.0866	3.0877		2.7257	2.0572	2.8846	2.4334
F5	1.3864	2.3580	2.0572	2.7257		2.6936	2.6796	4.0226
F6	2.3580	1.3864	2.7257	2.0572	2.6936		4.0226	2.6796
Cl7	1.8922	2.7769	2.4334	2.8846	2.6796	4.0226		3.3867
Cl8	2.7769	1.8922	2.8846	2.4334	4.0226	2.6796	3.3867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.780	C1	C2	F6	108.397
C1	C2	Cl8	108.476	C2	C1	H3	112.780
C2	C1	F5	108.397	C2	C1	Cl7	108.476
H3	C1	F5	112.015	H3	C1	Cl7	106.389
H4	C2	F6	112.015	H4	C2	Cl8	106.389
F5	C1	Cl7	108.647	F6	C2	Cl8	108.647

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

using model chemistry: B3LYP/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	-0.056
2	C	-0.056
3	H	0.288
4	H	0.288
5	F	-0.241
6	F	-0.241
7	Cl	0.009
8	Cl	0.009

	x	y	z	Total
	0.000	0.000	0.716	0.716
CHELPG
AIM
ESP

	x	y	z
x	4.198	1.098	0.000
y	1.098	5.523	0.000
z	0.000	0.000	6.885

<r²>	258.363
(<r²>)^1/2	16.074