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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	-638.177611
Energy at 298.15K
HF Energy	-638.059458
Nuclear repulsion energy	152.851845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3169	8.91
2	A'	3127	3127	14.80
3	A'	1582	1582	2.05
4	A'	1552	1552	5.35
5	A'	1444	1444	1.53
6	A'	1318	1318	16.87
7	A'	1103	1103	8.41
8	A'	995	995	63.01
9	A'	707	707	50.82
10	A'	359	359	2.53
11	A'	234	234	17.42
12	A"	3249	3249	6.69
13	A"	3193	3193	16.96
14	A"	1336	1336	0.12
15	A"	1213	1213	0.97
16	A"	1073	1073	2.02
17	A"	830	830	1.42
18	A"	123	123	14.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	1.034	-0.484	0.000
Cl3	-1.719	-0.153	0.000
F4	2.329	0.165	0.000
H5	0.058	1.239	0.895
H6	0.058	1.239	-0.895
H7	0.969	-1.104	0.895
H8	0.969	-1.104	-0.895

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5154	1.8862	2.3737	1.0871	1.0871	2.1738	2.1738
C2	1.5154		2.7727	1.4480	2.1724	2.1724	1.0905	1.0905
Cl3	1.8862	2.7727		4.0600	2.4281	2.4281	2.9884	2.9884
F4	2.3737	1.4480	4.0600		2.6662	2.6662	2.0635	2.0635
H5	1.0871	2.1724	2.4281	2.6662		1.7895	2.5135	3.0854
H6	1.0871	2.1724	2.4281	2.6662	1.7895		3.0854	2.5135
H7	2.1738	1.0905	2.9884	2.0635	2.5135	3.0854		1.7893
H8	2.1738	1.0905	2.9884	2.0635	3.0854	2.5135	1.7893

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

using model chemistry: B2PLYP=FULLultrafine/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	106.423	C1	C2	H7	112.032
C1	C2	H8	112.032	C2	C1	Cl3	108.709
C2	C1	H5	112.126	C2	C1	H6	112.126
Cl3	C1	H5	106.371	Cl3	C1	H6	106.371
F4	C2	H7	107.930	F4	C2	H8	107.930
H5	C1	H6	110.781	H7	C2	H8	110.252

	hartrees
Energy at 0K	-638.176364
Energy at 298.15K
HF Energy	-638.058230
Nuclear repulsion energy	156.956185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3231	3.67
2	A	3171	3171	18.42
3	A	3152	3152	7.50
4	A	3093	3093	20.04
5	A	1560	1560	2.17
6	A	1527	1527	9.80
7	A	1451	1451	10.82
8	A	1368	1368	31.94
9	A	1276	1276	0.82
10	A	1223	1223	0.77
11	A	1112	1112	11.94
12	A	1052	1052	29.87
13	A	988	988	15.47
14	A	859	859	11.70
15	A	621	621	30.79
16	A	452	452	17.57
17	A	283	283	1.53
18	A	124	124	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	0.874	-0.313
C2	1.223	0.432	0.381
Cl3	-1.478	-0.284	0.066
F4	1.694	-0.796	-0.205
H5	-0.358	1.858	0.029
H6	0.071	0.860	-1.395
H7	2.005	1.185	0.235
H8	1.068	0.257	1.446

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5081	1.8843	2.4109	1.0893	1.0878	2.1403	2.1697
C2	1.5081		2.8118	1.4402	2.1581	2.1594	1.0949	1.0909
Cl3	1.8843	2.8118		3.2243	2.4179	2.4169	3.7834	2.9463
F4	2.4109	1.4402	3.2243		3.3636	2.6061	2.0528	2.0560
H5	1.0893	2.1581	2.4179	3.3636		1.7919	2.4656	2.5707
H6	1.0878	2.1594	2.4169	2.6061	1.7919		2.5495	3.0711
H7	2.1403	1.0949	3.7834	2.0528	2.4656	2.5495		1.7907
H8	2.1697	1.0909	2.9463	2.0560	2.5707	3.0711	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.692	C1	C2	H7	109.598
C1	C2	H8	112.200	C2	C1	Cl3	111.487
C2	C1	H5	111.364	C2	C1	H6	111.558
Cl3	C1	H5	105.676	Cl3	C1	H6	105.676
F4	C2	H7	107.356	F4	C2	H8	107.838
H5	C1	H6	110.786	H7	C2	H8	110.024

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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