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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	-638.386183
Energy at 298.15K
HF Energy	-638.139798
Nuclear repulsion energy	157.305124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3130	13.51
2	A'	3085	3085	18.72
3	A'	1541	1541	1.14
4	A'	1512	1512	4.67
5	A'	1442	1442	5.59
6	A'	1290	1290	12.20
7	A'	1098	1098	101.22
8	A'	1084	1084	5.90
9	A'	790	790	43.12
10	A'	386	386	1.97
11	A'	242	242	10.00
12	A"	3200	3200	6.58
13	A"	3140	3140	18.82
14	A"	1318	1318	0.01
15	A"	1238	1238	1.42
16	A"	1073	1073	1.91
17	A"	802	802	0.56
18	A"	131	131	8.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	0.996	-0.529	0.000
Cl3	-1.665	-0.046	0.000
F4	2.261	0.012	0.000
H5	0.114	1.231	0.889
H6	0.114	1.231	-0.889
H7	0.871	-1.151	0.890
H8	0.871	-1.151	-0.890

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5167	1.7908	2.3401	1.0877	1.0877	2.1601	2.1601
C2	1.5167		2.7043	1.3763	2.1603	2.1603	1.0922	1.0922
Cl3	1.7908	2.7043		3.9264	2.3628	2.3628	2.9058	2.9058
F4	2.3401	1.3763	3.9264		2.6243	2.6243	2.0188	2.0188
H5	1.0877	2.1603	2.3628	2.6243		1.7778	2.4991	3.0673
H6	1.0877	2.1603	2.3628	2.6243	1.7778		3.0673	2.4991
H7	2.1601	1.0922	2.9058	2.0188	2.4991	3.0673		1.7792
H8	2.1601	1.0922	2.9058	2.0188	3.0673	2.4991	1.7792

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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	107.882	C1	C2	H7	110.734
C1	C2	H8	110.734	C2	C1	Cl3	109.422
C2	C1	H5	111.017	C2	C1	H6	111.017
Cl3	C1	H5	107.832	Cl3	C1	H6	107.832
F4	C2	H7	109.194	F4	C2	H8	109.194
H5	C1	H6	109.613	H7	C2	H8	109.070

	hartrees
Energy at 0K	-638.385863
Energy at 298.15K
HF Energy	-638.139255
Nuclear repulsion energy	161.672103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3189	4.51
2	A	3127	3127	28.58
3	A	3118	3118	5.43
4	A	3058	3058	29.22
5	A	1524	1524	2.47
6	A	1484	1484	7.88
7	A	1447	1447	13.86
8	A	1346	1346	29.93
9	A	1289	1289	0.81
10	A	1236	1236	4.43
11	A	1136	1136	60.10
12	A	1079	1079	13.88
13	A	984	984	4.86
14	A	870	870	6.65
15	A	695	695	28.54
16	A	470	470	11.44
17	A	285	285	0.84
18	A	133	133	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.856	-0.289
C2	1.209	0.408	0.353
Cl3	-1.420	-0.284	0.065
F4	1.630	-0.772	-0.202
H5	-0.375	1.834	0.091
H6	0.023	0.900	-1.371
H7	1.973	1.174	0.179
H8	1.080	0.270	1.429

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5096	1.7924	2.3643	1.0889	1.0882	2.1319	2.1552
C2	1.5096		2.7332	1.3705	2.1470	2.1493	1.0959	1.0925
Cl3	1.7924	2.7332		3.1001	2.3613	2.3545	3.6946	2.9009
F4	2.3643	1.3705	3.1001		3.3010	2.5970	2.0121	2.0118
H5	1.0889	2.1470	2.3613	3.3010		1.7796	2.4410	2.5208
H6	1.0882	2.1493	2.3545	2.5970	1.7796		2.5060	3.0584
H7	2.1319	1.0959	3.6946	2.0121	2.4410	2.5060		1.7829
H8	2.1552	1.0925	2.9009	2.0118	2.5208	3.0584	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.259	C1	C2	H7	108.777
C1	C2	H8	110.816	C2	C1	Cl3	111.450
C2	C1	H5	110.379	C2	C1	H6	110.604
Cl3	C1	H5	107.555	Cl3	C1	H6	107.093
F4	C2	H7	108.825	F4	C2	H8	109.011
H5	C1	H6	109.653	H7	C2	H8	109.118

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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