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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	-638.344094
Energy at 298.15K	-638.348978
HF Energy	-638.142237
Nuclear repulsion energy	156.446379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	2993	15.90
2	A'	3123	2970	15.91
3	A'	1543	1468	1.28
4	A'	1522	1447	5.38
5	A'	1434	1364	3.56
6	A'	1313	1248	16.22
7	A'	1095	1041	12.49
8	A'	1035	985	122.68
9	A'	781	743	47.97
10	A'	384	365	2.72
11	A'	245	233	13.59
12	A"	3220	3063	7.93
13	A"	3186	3030	10.95
14	A"	1315	1250	0.04
15	A"	1227	1166	1.06
16	A"	1084	1031	2.29
17	A"	808	768	0.54
18	A"	129	123	11.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	0.986	-0.535	0.000
Cl3	-1.673	-0.044	0.000
F4	2.280	0.013	0.000
H5	0.118	1.229	0.890
H6	0.118	1.229	-0.890
H7	0.884	-1.151	0.893
H8	0.884	-1.151	-0.893

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5147	1.7984	2.3583	1.0874	1.0874	2.1673	2.1673
C2	1.5147		2.7043	1.4047	2.1577	2.1577	1.0898	1.0898
Cl3	1.7984	2.7043		3.9536	2.3710	2.3710	2.9261	2.9261
F4	2.3583	1.4047	3.9536		2.6355	2.6355	2.0246	2.0246
H5	1.0874	2.1577	2.3710	2.6355		1.7793	2.5000	3.0706
H6	1.0874	2.1577	2.3710	2.6355	1.7793		3.0706	2.5000
H7	2.1673	1.0898	2.9261	2.0246	2.5000	3.0706		1.7863
H8	2.1673	1.0898	2.9261	2.0246	3.0706	2.5000	1.7863

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

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

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	107.708	C1	C2	H7	111.595
C1	C2	H8	111.595	C2	C1	Cl3	109.121
C2	C1	H5	110.969	C2	C1	H6	110.969
Cl3	C1	H5	107.944	Cl3	C1	H6	107.944
F4	C2	H7	107.846	F4	C2	H8	107.846
H5	C1	H6	109.793	H7	C2	H8	110.075

	hartrees
Energy at 0K	-638.343066
Energy at 298.15K	-638.348061
HF Energy	-638.141085
Nuclear repulsion energy	160.320039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3043	5.12
2	A	3166	3011	16.00
3	A	3129	2976	15.75
4	A	3095	2944	24.39
5	A	1525	1450	2.21
6	A	1492	1419	10.39
7	A	1438	1368	14.46
8	A	1364	1297	36.88
9	A	1287	1224	0.25
10	A	1233	1172	1.61
11	A	1113	1058	34.70
12	A	1069	1016	58.28
13	A	990	942	9.21
14	A	862	820	15.15
15	A	691	657	31.06
16	A	468	445	14.04
17	A	289	274	0.99
18	A	132	126	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.838	-0.300
C2	1.199	0.421	0.368
Cl3	-1.441	-0.285	0.065
F4	1.685	-0.759	-0.203
H5	-0.379	1.826	0.056
H6	0.035	0.863	-1.382
H7	1.955	1.195	0.212
H8	1.062	0.242	1.435

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5081	1.7970	2.3879	1.0899	1.0882	2.1356	2.1650
C2	1.5081		2.7495	1.3979	2.1353	2.1469	1.0934	1.0905
Cl3	1.7970	2.7495		3.1734	2.3639	2.3640	3.7077	2.9020
F4	2.3879	1.3979	3.1734		3.3179	2.5966	2.0157	2.0180
H5	1.0899	2.1353	2.3639	3.3179		1.7792	2.4223	2.5465
H6	1.0882	2.1469	2.3640	2.5966	1.7792		2.5173	3.0613
H7	2.1356	1.0934	3.7077	2.0157	2.4223	2.5173		1.7888
H8	2.1650	1.0905	2.9020	2.0180	2.5465	3.0613	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.459	C1	C2	H7	109.316
C1	C2	H8	111.842	C2	C1	Cl3	112.292
C2	C1	H5	109.502	C2	C1	H6	110.527
Cl3	C1	H5	107.394	Cl3	C1	H6	107.487
F4	C2	H7	107.386	F4	C2	H8	107.744
H5	C1	H6	109.550	H7	C2	H8	109.985

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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