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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	-638.391702
Energy at 298.15K
HF Energy	-638.175316
Nuclear repulsion energy	155.993716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3006	15.20
2	A'	3101	2984	13.83
3	A'	1504	1447	2.02
4	A'	1483	1428	5.19
5	A'	1400	1347	2.36
6	A'	1266	1218	8.09
7	A'	1094	1053	13.64
8	A'	1017	979	119.56
9	A'	765	736	45.60
10	A'	380	366	2.50
11	A'	244	234	11.87
12	A"	3200	3079	6.44
13	A"	3164	3045	9.02
14	A"	1293	1244	0.00
15	A"	1206	1160	1.16
16	A"	1053	1014	1.27
17	A"	795	765	0.63
18	A"	127	122	10.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	0.988	-0.526	0.000
Cl3	-1.675	-0.058	0.000
F4	2.285	0.022	0.000
H5	0.105	1.240	0.898
H6	0.105	1.240	-0.898
H7	0.884	-1.145	0.899
H8	0.884	-1.145	-0.899

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5161	1.8085	2.3635	1.0938	1.0938	2.1722	2.1722
C2	1.5161		2.7043	1.4078	2.1690	2.1690	1.0965	1.0965
Cl3	1.8085	2.7043		3.9614	2.3787	2.3787	2.9225	2.9225
F4	2.3635	1.4078	3.9614		2.6545	2.6545	2.0326	2.0326
H5	1.0938	2.1690	2.3787	2.6545		1.7953	2.5090	3.0859
H6	1.0938	2.1690	2.3787	2.6545	1.7953		3.0859	2.5090
H7	2.1722	1.0965	2.9225	2.0326	2.5090	3.0859		1.7980
H8	2.1722	1.0965	2.9225	2.0326	3.0859	2.5090	1.7980

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	107.814	C1	C2	H7	111.485
C1	C2	H8	111.485	C2	C1	Cl3	108.542
C2	C1	H5	111.390	C2	C1	H6	111.390
Cl3	C1	H5	107.519	Cl3	C1	H6	107.519
F4	C2	H7	107.870	F4	C2	H8	107.870
H5	C1	H6	110.307	H7	C2	H8	110.152

	hartrees
Energy at 0K	-638.390740
Energy at 298.15K
HF Energy	-638.174295
Nuclear repulsion energy	159.819498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3062	4.00
2	A	3147	3028	14.02
3	A	3109	2992	15.37
4	A	3074	2958	23.53
5	A	1483	1427	3.30
6	A	1450	1396	10.19
7	A	1406	1353	7.58
8	A	1318	1269	28.64
9	A	1264	1216	0.25
10	A	1207	1162	2.84
11	A	1102	1061	39.26
12	A	1043	1004	44.72
13	A	973	937	11.16
14	A	846	815	13.98
15	A	675	650	29.96
16	A	462	444	13.39
17	A	286	275	1.06
18	A	128	123	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.844	-0.303
C2	1.199	0.419	0.371
Cl3	-1.445	-0.286	0.065
F4	1.689	-0.760	-0.205
H5	-0.381	1.834	0.059
H6	0.034	0.861	-1.391
H7	1.964	1.197	0.225
H8	1.053	0.232	1.442

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5091	1.8080	2.3912	1.0959	1.0945	2.1425	2.1698
C2	1.5091		2.7540	1.4011	2.1436	2.1584	1.1000	1.0969
Cl3	1.8080	2.7540		3.1809	2.3722	2.3720	3.7209	2.8987
F4	2.3912	1.4011	3.1809		3.3289	2.6024	2.0226	2.0250
H5	1.0959	2.1436	2.3722	3.3289		1.7948	2.4352	2.5565
H6	1.0945	2.1584	2.3720	2.6024	1.7948		2.5393	3.0758
H7	2.1425	1.1000	3.7209	2.0226	2.4352	2.5393		1.8006
H8	2.1698	1.0969	2.8987	2.0250	2.5565	3.0758	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.453	C1	C2	H7	109.406
C1	C2	H8	111.766	C2	C1	Cl3	111.936
C2	C1	H5	109.738	C2	C1	H6	110.989
Cl3	C1	H5	106.985	Cl3	C1	H6	107.037
F4	C2	H7	107.321	F4	C2	H8	107.696
H5	C1	H6	110.046	H7	C2	H8	110.090

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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