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	hartrees
Energy at 0K	-1191.182559
Energy at 298.15K	-1191.185886
HF Energy	-1191.182559
Nuclear repulsion energy	373.490346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3036	0.00
2	A_g	1420	1363	0.00
3	A_g	1342	1288	0.00
4	A_g	1135	1090	0.00
5	A_g	1063	1020	0.00
6	A_g	808	775	0.00
7	A_g	497	477	0.00
8	A_g	360	345	0.00
9	A_g	269	258	0.00
10	A_u	3179	3052	7.88
11	A_u	1337	1284	22.81
12	A_u	1289	1237	22.10
13	A_u	1156	1109	155.15
14	A_u	753	723	227.12
15	A_u	377	362	4.73
16	A_u	348	334	31.07
17	A_u	164	158	2.52
18	A_u	68	65	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.761
C2	0.000	0.000	0.761
H3	1.021	0.000	-1.143
H4	-1.021	0.000	1.143
F5	-0.714	-1.101	-1.204
F6	0.714	1.101	1.204
Cl7	-0.788	1.503	-1.329
Cl8	0.788	-1.503	1.329

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5225	1.0898	2.1606	1.3852	2.3632	1.7896	2.6924
C2	1.5225		2.1606	1.0898	2.3632	1.3852	2.6924	1.7896
H3	1.0898	2.1606		3.0649	2.0557	2.6106	2.3591	2.9024
H4	2.1606	1.0898	3.0649		2.6106	2.0557	2.9024	2.3591
F5	1.3852	2.3632	2.0557	2.6106		3.5621	2.6087	2.9717
F6	2.3632	1.3852	2.6106	2.0557	3.5621		2.9717	2.6087
Cl7	1.7896	2.6924	2.3591	2.9024	2.6087	2.9717		4.3110
Cl8	2.6924	1.7896	2.9024	2.3591	2.9717	2.6087	4.3110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.507	C1	C2	F6	108.636
C1	C2	Cl8	108.490	C2	C1	H3	110.507
C2	C1	F5	108.636	C2	C1	Cl7	108.490
H3	C1	F5	111.764	H3	C1	Cl7	107.531
H4	C2	F6	111.764	H4	C2	Cl8	107.531
F5	C1	Cl7	109.858	F6	C2	Cl8	109.858

All results from a given calculation for CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)

using model chemistry: PBE1PBE/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	-0.058
2	C	-0.058
3	H	0.301
4	H	0.301
5	F	-0.262
6	F	-0.262
7	Cl	0.019
8	Cl	0.019

	x	y	z
x	4.813	-1.361	0.871
y	-1.361	7.353	-1.642
z	0.871	-1.642	5.234

<r²>	256.903
(<r²>)^1/2	16.028