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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	-638.312806
Energy at 298.15K	-638.317710
HF Energy	-638.123267
Nuclear repulsion energy	156.712695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2988	16.11
2	A'	3110	2950	21.14
3	A'	1573	1492	0.57
4	A'	1543	1463	5.24
5	A'	1463	1388	5.54
6	A'	1323	1255	18.31
7	A'	1097	1041	24.82
8	A'	1089	1033	80.66
9	A'	789	748	47.17
10	A'	386	366	2.09
11	A'	245	232	12.00
12	A"	3218	3052	10.65
13	A"	3166	3003	22.62
14	A"	1331	1262	0.01
15	A"	1246	1182	1.12
16	A"	1098	1042	2.91
17	A"	815	773	0.59
18	A"	136	129	9.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	0.000
C2	0.998	-0.534	0.000
Cl3	-1.673	-0.048	0.000
F4	2.271	0.025	0.000
H5	0.119	1.225	0.889
H6	0.119	1.225	-0.889
H7	0.884	-1.155	0.891
H8	0.884	-1.155	-0.891

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5164	1.7966	2.3446	1.0890	1.0890	2.1640	2.1640
C2	1.5164		2.7151	1.3900	2.1580	2.1580	1.0926	1.0926
Cl3	1.7966	2.7151		3.9445	2.3713	2.3713	2.9252	2.9252
F4	2.3446	1.3900	3.9445		2.6192	2.6192	2.0278	2.0278
H5	1.0890	2.1580	2.3713	2.6192		1.7779	2.5001	3.0692
H6	1.0890	2.1580	2.3713	2.6192	1.7779		3.0692	2.5001
H7	2.1640	1.0926	2.9252	2.0278	2.5001	3.0692		1.7827
H8	2.1640	1.0926	2.9252	2.0278	3.0692	2.5001	1.7827

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	107.469	C1	C2	H7	111.035
C1	C2	H8	111.035	C2	C1	Cl3	109.781
C2	C1	H5	110.776	C2	C1	H6	110.776
Cl3	C1	H5	107.997	Cl3	C1	H6	107.997
F4	C2	H7	108.950	F4	C2	H8	108.950
H5	C1	H6	109.428	H7	C2	H8	109.341

	hartrees
Energy at 0K	-638.312081
Energy at 298.15K	-638.317093
HF Energy	-638.122408
Nuclear repulsion energy	160.966220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3038	7.53
2	A	3150	2988	31.35
3	A	3137	2975	9.81
4	A	3084	2925	30.55
5	A	1557	1476	1.69
6	A	1517	1439	9.08
7	A	1467	1391	18.86
8	A	1378	1307	33.96
9	A	1301	1234	0.40
10	A	1252	1187	2.16
11	A	1135	1077	51.93
12	A	1097	1040	26.60
13	A	997	946	4.89
14	A	880	835	8.29
15	A	696	660	29.98
16	A	472	448	13.05
17	A	289	274	0.87
18	A	136	129	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.851	-0.293
C2	1.209	0.415	0.357
Cl3	-1.429	-0.284	0.065
F4	1.648	-0.772	-0.201
H5	-0.377	1.835	0.074
H6	0.031	0.886	-1.376
H7	1.970	1.184	0.183
H8	1.080	0.272	1.433

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5103	1.7968	2.3744	1.0907	1.0896	2.1336	2.1604
C2	1.5103		2.7444	1.3837	2.1472	2.1476	1.0961	1.0929
Cl3	1.7968	2.7444		3.1263	2.3662	2.3620	3.7045	2.9114
F4	2.3744	1.3837	3.1263		3.3125	2.5967	2.0199	2.0207
H5	1.0907	2.1472	2.3662	3.3125		1.7802	2.4378	2.5326
H6	1.0896	2.1476	2.3620	2.5967	1.7802		2.5054	3.0607
H7	2.1336	1.0961	3.7045	2.0199	2.4378	2.5054		1.7854
H8	2.1604	1.0929	2.9114	2.0207	2.5326	3.0607	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.180	C1	C2	H7	108.843
C1	C2	H8	111.166	C2	C1	Cl3	111.876
C2	C1	H5	110.235	C2	C1	H6	110.340
Cl3	C1	H5	107.531	Cl3	C1	H6	107.288
F4	C2	H7	108.524	F4	C2	H8	108.787
H5	C1	H6	109.472	H7	C2	H8	109.296

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-)