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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-638.016162
Energy at 298.15K	-638.021086
HF Energy	-637.085423
Nuclear repulsion energy	157.590199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3123	3007
2	A'	3093	2978
3	A'	1538	1481
4	A'	1511	1455
5	A'	1435	1382
6	A'	1289	1241
7	A'	1104	1063
8	A'	1069	1030
9	A'	799	769
10	A'	388	374
11	A'	241	232
12	A"	3171	3054
13	A"	3132	3015
14	A"	1319	1270
15	A"	1236	1190
16	A"	1071	1031
17	A"	799	770
18	A"	140	135

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	0.981	-0.527	0.000
Cl3	-1.659	-0.044	0.000
F4	2.263	0.002	0.000
H5	0.117	1.230	0.887
H6	0.117	1.230	-0.887
H7	0.857	-1.140	0.888
H8	0.857	-1.140	-0.888

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5083	1.7864	2.3456	1.0832	1.0832	2.1487	2.1487
C2	1.5083		2.6842	1.3864	2.1491	2.1491	1.0865	1.0865
Cl3	1.7864	2.6842		3.9224	2.3586	2.3586	2.8848	2.8848
F4	2.3456	1.3864	3.9224		2.6267	2.6267	2.0173	2.0173
H5	1.0832	2.1491	2.3586	2.6267		1.7732	2.4830	3.0519
H6	1.0832	2.1491	2.3586	2.6267	1.7732		3.0519	2.4830
H7	2.1487	1.0865	2.8848	2.0173	2.4830	3.0519		1.7760
H8	2.1487	1.0865	2.8848	2.0173	3.0519	2.4830	1.7760

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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	F4	108.183	C1	C2	H7	110.760
C1	C2	H8	110.760	C2	C1	Cl3	108.824
C2	C1	H5	110.988	C2	C1	H6	110.988
Cl3	C1	H5	108.037	Cl3	C1	H6	108.037
F4	C2	H7	108.722	F4	C2	H8	108.722
H5	C1	H6	109.865	H7	C2	H8	109.634

	hartrees
Energy at 0K	-638.015209
Energy at 298.15K	-638.020241
HF Energy	-637.084122
Nuclear repulsion energy	161.730495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3156	3039
2	A	3119	3004
3	A	3108	2992
4	A	3069	2956
5	A	1522	1465
6	A	1483	1428
7	A	1440	1387
8	A	1346	1296
9	A	1289	1241
10	A	1233	1187
11	A	1130	1088
12	A	1073	1033
13	A	992	955
14	A	864	832
15	A	703	677
16	A	469	452
17	A	288	278
18	A	140	134

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.847	-0.295
C2	1.196	0.414	0.360
Cl3	-1.421	-0.285	0.065
F4	1.648	-0.763	-0.202
H5	-0.377	1.825	0.074
H6	0.031	0.882	-1.372
H7	1.954	1.180	0.201
H8	1.052	0.254	1.425

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5026	1.7863	2.3680	1.0851	1.0840	2.1258	2.1457
C2	1.5026		2.7244	1.3809	2.1316	2.1386	1.0896	1.0870
Cl3	1.7863	2.7244		3.1179	2.3536	2.3517	3.6818	2.8735
F4	2.3680	1.3809	3.1179		3.2977	2.5864	2.0081	2.0097
H5	1.0851	2.1316	2.3536	3.2977		1.7738	2.4218	2.5167
H6	1.0840	2.1386	2.3517	2.5864	1.7738		2.5023	3.0430
H7	2.1258	1.0896	3.6818	2.0081	2.4218	2.5023		1.7807
H8	2.1457	1.0870	2.8735	2.0097	2.5167	3.0430	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.346	C1	C2	H7	109.147
C1	C2	H8	110.888	C2	C1	Cl3	111.575
C2	C1	H5	109.874	C2	C1	H6	110.496
Cl3	C1	H5	107.585	Cl3	C1	H6	107.504
F4	C2	H7	108.167	F4	C2	H8	108.456
H5	C1	H6	109.729	H7	C2	H8	109.790

All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)