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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	-638.326598
Energy at 298.15K	-638.331505
HF Energy	-638.129169
Nuclear repulsion energy	156.786990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3149	16.06
2	A'	3107	3107	21.61
3	A'	1562	1562	0.57
4	A'	1532	1532	5.17
5	A'	1457	1457	5.40
6	A'	1314	1314	17.42
7	A'	1096	1096	50.98
8	A'	1090	1090	54.36
9	A'	789	789	46.38
10	A'	386	386	2.06
11	A'	244	244	11.82
12	A"	3220	3220	10.13
13	A"	3166	3166	22.43
14	A"	1325	1325	0.00
15	A"	1243	1243	1.23
16	A"	1091	1091	2.69
17	A"	811	811	0.54
18	A"	135	135	9.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	0.000
C2	0.998	-0.533	0.000
Cl3	-1.672	-0.048	0.000
F4	2.271	0.024	0.000
H5	0.118	1.224	0.888
H6	0.118	1.224	-0.888
H7	0.881	-1.153	0.890
H8	0.881	-1.153	-0.890

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5157	1.7960	2.3449	1.0873	1.0873	2.1610	2.1610
C2	1.5157		2.7141	1.3893	2.1563	2.1563	1.0913	1.0913
Cl3	1.7960	2.7141		3.9439	2.3689	2.3689	2.9212	2.9212
F4	2.3449	1.3893	3.9439		2.6199	2.6199	2.0275	2.0275
H5	1.0873	2.1563	2.3689	2.6199		1.7756	2.4971	3.0652
H6	1.0873	2.1563	2.3689	2.6199	1.7756		3.0652	2.4971
H7	2.1610	1.0913	2.9212	2.0275	2.4971	3.0652		1.7798
H8	2.1610	1.0913	2.9212	2.0275	3.0652	2.4971	1.7798

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

using model chemistry: B2PLYP=FULL/6-31G**

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	107.570	C1	C2	H7	110.932
C1	C2	H8	110.932	C2	C1	Cl3	109.788
C2	C1	H5	110.798	C2	C1	H6	110.798
Cl3	C1	H5	107.949	Cl3	C1	H6	107.949
F4	C2	H7	109.047	F4	C2	H8	109.047
H5	C1	H6	109.471	H7	C2	H8	109.262

	hartrees
Energy at 0K	-638.325896
Energy at 298.15K	-638.330912
HF Energy	-638.128358
Nuclear repulsion energy	161.009123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3206	7.22
2	A	3150	3150	31.38
3	A	3136	3136	9.41
4	A	3081	3081	30.71
5	A	1544	1544	1.80
6	A	1505	1505	9.13
7	A	1460	1460	17.71
8	A	1369	1369	33.81
9	A	1297	1297	0.34
10	A	1247	1247	2.58
11	A	1135	1135	55.13
12	A	1092	1092	22.78
13	A	993	993	4.89
14	A	876	876	8.07
15	A	695	695	29.78
16	A	471	471	12.90
17	A	288	288	0.83
18	A	136	136	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.850	-0.293
C2	1.209	0.416	0.356
Cl3	-1.429	-0.284	0.065
F4	1.649	-0.772	-0.200
H5	-0.375	1.832	0.075
H6	0.030	0.886	-1.374
H7	1.967	1.186	0.180
H8	1.081	0.276	1.431

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5094	1.7964	2.3744	1.0890	1.0878	2.1301	2.1576
C2	1.5094		2.7447	1.3833	2.1439	2.1459	1.0948	1.0916
Cl3	1.7964	2.7447		3.1276	2.3642	2.3600	3.7022	2.9118
F4	2.3744	1.3833	3.1276		3.3100	2.5977	2.0199	2.0204
H5	1.0890	2.1439	2.3642	3.3100		1.7776	2.4321	2.5262
H6	1.0878	2.1459	2.3600	2.5977	1.7776		2.5016	3.0571
H7	2.1301	1.0948	3.7022	2.0199	2.4321	2.5016		1.7826
H8	2.1576	1.0916	2.9118	2.0204	2.5262	3.0571	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.263	C1	C2	H7	108.719
C1	C2	H8	111.077	C2	C1	Cl3	111.967
C2	C1	H5	110.147	C2	C1	H6	110.374
Cl3	C1	H5	107.502	Cl3	C1	H6	107.255
F4	C2	H7	108.636	F4	C2	H8	108.872
H5	C1	H6	109.498	H7	C2	H8	109.232

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

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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