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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	-637.645968
Energy at 298.15K	-637.650904
HF Energy	-637.009737
Nuclear repulsion energy	156.628708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	2985	15.52
2	A'	3116	2954	21.76
3	A'	1528	1449	0.73
4	A'	1506	1427	5.53
5	A'	1445	1370	7.43
6	A'	1294	1226	12.09
7	A'	1127	1069	97.51
8	A'	1099	1041	16.32
9	A'	814	772	37.75
10	A'	392	371	2.45
11	A'	246	234	10.88
12	A"	3220	3052	12.41
13	A"	3175	3009	20.08
14	A"	1314	1245	0.11
15	A"	1236	1171	1.88
16	A"	1073	1017	2.55
17	A"	802	760	0.25
18	A"	137	129	9.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.996	-0.535	0.000
Cl3	-1.670	-0.036	0.000
F4	2.271	-0.003	0.000
H5	0.125	1.240	0.897
H6	0.125	1.240	-0.897
H7	0.866	-1.161	0.898
H8	0.866	-1.161	-0.898

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5228	1.7936	2.3544	1.0992	1.0992	2.1718	2.1718
C2	1.5228		2.7126	1.3822	2.1710	2.1710	1.1025	1.1025
Cl3	1.7936	2.7126		3.9420	2.3786	2.3786	2.9161	2.9161
F4	2.3544	1.3822	3.9420		2.6371	2.6371	2.0308	2.0308
H5	1.0992	2.1710	2.3786	2.6371		1.7937	2.5123	3.0878
H6	1.0992	2.1710	2.3786	2.6371	1.7937		3.0878	2.5123
H7	2.1718	1.1025	2.9161	2.0308	2.5123	3.0878		1.7968
H8	2.1718	1.1025	2.9161	2.0308	3.0878	2.5123	1.7968

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

using model chemistry: MP3/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	108.185	C1	C2	H7	110.615
C1	C2	H8	110.615	C2	C1	Cl3	109.487
C2	C1	H5	110.749	C2	C1	H6	110.749
Cl3	C1	H5	108.214	Cl3	C1	H6	108.214
F4	C2	H7	109.120	F4	C2	H8	109.120
H5	C1	H6	109.354	H7	C2	H8	109.154

	hartrees
Energy at 0K	-637.644988
Energy at 298.15K	-637.650023
HF Energy	-637.008346
Nuclear repulsion energy	160.712023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3041	8.07
2	A	3161	2996	29.62
3	A	3139	2976	12.30
4	A	3094	2933	29.69
5	A	1513	1434	2.63
6	A	1476	1399	11.55
7	A	1450	1375	15.77
8	A	1352	1281	29.40
9	A	1293	1226	0.25
10	A	1236	1172	5.76
11	A	1162	1101	64.12
12	A	1082	1026	15.20
13	A	998	946	4.39
14	A	872	827	8.60
15	A	713	676	24.85
16	A	472	447	11.69
17	A	289	274	0.78
18	A	136	128	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.849	-0.293
C2	1.209	0.409	0.359
Cl3	-1.432	-0.285	0.065
F4	1.658	-0.765	-0.204
H5	-0.378	1.842	0.082
H6	0.029	0.890	-1.386
H7	1.972	1.192	0.199
H8	1.069	0.254	1.442

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5172	1.7949	2.3794	1.1004	1.0998	2.1458	2.1689
C2	1.5172		2.7465	1.3771	2.1567	2.1609	1.1054	1.1028
Cl3	1.7949	2.7465		3.1388	2.3741	2.3709	3.7134	2.9057
F4	2.3794	1.3771	3.1388		3.3204	2.6054	2.0225	2.0239
H5	1.1004	2.1567	2.3741	3.3204		1.7963	2.4416	2.5430
H6	1.0998	2.1609	2.3709	2.6054	1.7963		2.5257	3.0796
H7	2.1458	1.1054	3.7134	2.0225	2.4416	2.5257		1.8002
H8	2.1689	1.1028	2.9057	2.0239	2.5430	3.0796	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.501	C1	C2	H7	108.795
C1	C2	H8	110.759	C2	C1	Cl3	111.768
C2	C1	H5	109.936	C2	C1	H6	110.306
Cl3	C1	H5	107.743	Cl3	C1	H6	107.546
F4	C2	H7	108.625	F4	C2	H8	108.897
H5	C1	H6	109.462	H7	C2	H8	109.225

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

using model chemistry: MP3/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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