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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	C2	¹A
1	3	no	C2	¹A

	hartrees
Energy at 0K	-1196.110727
Energy at 298.15K
HF Energy	-1194.904022
Nuclear repulsion energy	379.108897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3000	0.19
2	A	1413	1342	8.19
3	A	1309	1242	9.12
4	A	1161	1102	130.11
5	A	1093	1038	132.39
6	A	858	814	78.03
7	A	469	446	0.61
8	A	315	299	1.17
9	A	169	161	0.51
10	A	83	78	0.54
11	B	3172	3012	9.12
12	B	1355	1287	5.59
13	B	1247	1184	24.94
14	B	1110	1054	25.18
15	B	852	809	90.87
16	B	440	418	10.63
17	B	396	376	7.08
18	B	335	319	10.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.727	0.400
C2	0.223	-0.727	0.400
H3	-1.305	0.806	0.353
H4	1.305	-0.806	0.353
F5	0.223	1.299	1.550
F6	-0.223	-1.299	1.550
Cl7	0.468	1.578	-0.982
Cl8	-0.468	-1.578	-0.982

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5214	1.0865	2.1655	1.3594	2.3301	1.7638	2.6990
C2	1.5214		2.1655	1.0865	2.3301	1.3594	2.6990	1.7638
H3	1.0865	2.1655		3.0686	2.0030	2.6529	2.3500	2.8579
H4	2.1655	1.0865	3.0686		2.6529	2.0030	2.8579	2.3500
F5	1.3594	2.3301	2.0030	2.6529		2.6367	2.5589	3.8945
F6	2.3301	1.3594	2.6529	2.0030	2.6367		3.8945	2.5589
Cl7	1.7638	2.6990	2.3500	2.8579	2.5589	3.8945		3.2919
Cl8	2.6990	1.7638	2.8579	2.3500	3.8945	2.5589	3.2919

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

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (C2)

Conformer 2 (C2)

Conformer 3 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.181	C1	C2	F6	107.835
C1	C2	Cl8	110.266	C2	C1	H3	111.181
C2	C1	F5	107.835	C2	C1	Cl7	110.266
H3	C1	F5	109.451	H3	C1	Cl7	108.736
H4	C2	F6	109.451	H4	C2	Cl8	108.736
F5	C1	Cl7	109.349	F6	C2	Cl8	109.349

	hartrees
Energy at 0K	-1196.109350
Energy at 298.15K
HF Energy	-1194.903535
Nuclear repulsion energy	378.848365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3008	6.58
2	A	1388	1318	3.85
3	A	1320	1254	1.89
4	A	1202	1141	99.99
5	A	943	895	30.39
6	A	831	789	0.90
7	A	419	398	1.09
8	A	285	271	0.49
9	A	245	233	0.75
10	A	82	78	0.26
11	B	3162	3002	4.87
12	B	1406	1335	14.73
13	B	1277	1213	17.51
14	B	1118	1061	118.99
15	B	808	768	176.07
16	B	750	712	56.13
17	B	393	373	4.38
18	B	185	176	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.218	0.728	-0.241
C2	-0.218	-0.728	-0.241
H3	-0.172	1.242	-1.115
H4	0.172	-1.242	-1.115
F5	-0.218	1.347	0.881
F6	0.218	-1.347	0.881
Cl7	1.986	0.800	-0.316
Cl8	-1.986	-0.800	-0.316

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5195	1.0862	2.1553	1.3527	2.3584	1.7716	2.6827
C2	1.5195		2.1553	1.0862	2.3584	1.3527	2.6827	1.7716
H3	1.0862	2.1553		2.5067	1.9990	3.2915	2.3432	2.8457
H4	2.1553	1.0862	2.5067		3.2915	1.9990	2.8457	2.3432
F5	1.3527	2.3584	1.9990	3.2915		2.7284	2.5665	3.0280
F6	2.3584	1.3527	3.2915	1.9990	2.7284		3.0280	2.5665
Cl7	1.7716	2.6827	2.3432	2.8457	2.5665	3.0280		4.2824
Cl8	2.6827	1.7716	2.8457	2.3432	3.0280	2.5665	4.2824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.509	C1	C2	F6	110.254
C1	C2	Cl8	108.956	C2	C1	H3	110.509
C2	C1	F5	110.254	C2	C1	Cl7	108.956
H3	C1	F5	109.615	H3	C1	Cl7	107.730
H4	C2	F6	109.615	H4	C2	Cl8	107.730
F5	C1	Cl7	109.733	F6	C2	Cl8	109.733

	hartrees
Energy at 0K	-1196.109142
Energy at 298.15K
HF Energy	-1194.902212
Nuclear repulsion energy	384.935602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	2993	12.18
2	A	1395	1325	13.86
3	A	1300	1234	13.24
4	A	1131	1074	4.25
5	A	1086	1031	48.78
6	A	710	675	58.28
7	A	529	502	0.18
8	A	354	336	1.46
9	A	180	171	0.49
10	A	87	83	1.00
11	B	3144	2985	3.10
12	B	1351	1282	41.04
13	B	1338	1270	2.77
14	B	1143	1085	228.50
15	B	868	824	41.42
16	B	603	573	47.16
17	B	401	381	4.04
18	B	204	193	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.140	0.748	0.684
C2	0.140	-0.748	0.684
H3	-0.737	0.994	1.559
H4	0.737	-0.994	1.559
F5	1.046	1.408	0.755
F6	-1.046	-1.408	0.755
Cl7	-1.046	1.261	-0.733
Cl8	1.046	-1.261	-0.733

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5223	1.0876	2.1377	1.3590	2.3404	1.7582	2.7295
C2	1.5223		2.1377	1.0876	2.3404	1.3590	2.7295	1.7582
H3	1.0876	2.1377		2.4751	1.9996	2.5522	2.3277	3.6765
H4	2.1377	1.0876	2.4751		2.5522	1.9996	3.6765	2.3277
F5	1.3590	2.3404	1.9996	2.5522		3.5087	2.5712	3.0557
F6	2.3404	1.3590	2.5522	1.9996	3.5087		3.0557	2.5712
Cl7	1.7582	2.7295	2.3277	3.6765	2.5712	3.0557		3.2770
Cl8	2.7295	1.7582	3.6765	2.3277	3.0557	2.5712	3.2770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	108.845	C1	C2	F6	108.504
C1	C2	Cl8	112.416	C2	C1	H3	108.845
C2	C1	F5	108.504	C2	C1	Cl7	112.416
H3	C1	F5	109.129	H3	C1	Cl7	107.399
H4	C2	F6	109.129	H4	C2	Cl8	107.399
F5	C1	Cl7	110.488	F6	C2	Cl8	110.488