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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	-637.979359
Energy at 298.15K	-637.984332
HF Energy	-637.085819
Nuclear repulsion energy	158.201021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	2957	13.68
2	A'	3137	2925	15.95
3	A'	1562	1456	2.33
4	A'	1533	1430	5.37
5	A'	1466	1368	5.40
6	A'	1314	1226	6.88
7	A'	1138	1061	108.20
8	A'	1109	1034	13.79
9	A'	820	765	36.70
10	A'	398	371	2.70
11	A'	247	231	10.56
12	A"	3217	3000	7.73
13	A"	3173	2959	12.51
14	A"	1343	1252	0.09
15	A"	1260	1176	1.69
16	A"	1088	1015	2.03
17	A"	810	756	0.43
18	A"	141	131	9.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.983	-0.525	0.000
Cl3	-1.654	-0.041	0.000
F4	2.253	-0.003	0.000
H5	0.117	1.227	0.883
H6	0.117	1.227	-0.883
H7	0.856	-1.138	0.884
H8	0.856	-1.138	-0.884

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5068	1.7803	2.3367	1.0794	1.0794	2.1435	2.1435
C2	1.5068		2.6810	1.3727	2.1441	2.1441	1.0832	1.0832
Cl3	1.7803	2.6810		3.9070	2.3506	2.3506	2.8784	2.8784
F4	2.3367	1.3727	3.9070		2.6177	2.6177	2.0048	2.0048
H5	1.0794	2.1441	2.3506	2.6177		1.7662	2.4772	3.0429
H6	1.0794	2.1441	2.3506	2.6177	1.7662		3.0429	2.4772
H7	2.1435	1.0832	2.8784	2.0048	2.4772	3.0429		1.7681
H8	2.1435	1.0832	2.8784	2.0048	3.0429	2.4772	1.7681

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

using model chemistry: MP3=FULL/cc-pVTZ

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	108.387	C1	C2	H7	110.640
C1	C2	H8	110.640	C2	C1	Cl3	109.013
C2	C1	H5	110.917	C2	C1	H6	110.917
Cl3	C1	H5	108.051	Cl3	C1	H6	108.051
F4	C2	H7	108.863	F4	C2	H8	108.863
H5	C1	H6	109.797	H7	C2	H8	109.404

	hartrees
Energy at 0K	-637.978436
Energy at 298.15K	-637.983513
HF Energy	-637.084531
Nuclear repulsion energy	162.235767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	2988	5.19
2	A	3165	2951	24.93
3	A	3155	2942	5.81
4	A	3114	2904	24.88
5	A	1546	1442	3.31
6	A	1505	1404	9.65
7	A	1470	1371	11.69
8	A	1371	1278	24.72
9	A	1317	1228	0.57
10	A	1258	1173	6.89
11	A	1171	1092	68.22
12	A	1097	1023	14.75
13	A	1010	942	4.39
14	A	883	823	7.76
15	A	718	669	24.44
16	A	479	447	11.91
17	A	292	273	0.86
18	A	141	131	2.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.841	-0.293
C2	1.195	0.407	0.359
Cl3	-1.421	-0.282	0.064
F4	1.649	-0.755	-0.203
H5	-0.372	1.816	0.076
H6	0.031	0.877	-1.366
H7	1.948	1.175	0.207
H8	1.051	0.245	1.421

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5007	1.7817	2.3584	1.0809	1.0801	2.1197	2.1406
C2	1.5007		2.7215	1.3680	2.1265	2.1338	1.0862	1.0837
Cl3	1.7817	2.7215		3.1171	2.3455	2.3445	3.6733	2.8690
F4	2.3584	1.3680	3.1171		3.2820	2.5764	1.9961	1.9982
H5	1.0809	2.1265	2.3455	3.2820		1.7670	2.4104	2.5101
H6	1.0801	2.1338	2.3445	2.5764	1.7670		2.4976	3.0344
H7	2.1197	1.0862	3.6733	1.9961	2.4104	2.4976		1.7726
H8	2.1406	1.0837	2.8690	1.9982	2.5101	3.0344	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.507	C1	C2	H7	108.995
C1	C2	H8	110.812	C2	C1	Cl3	111.731
C2	C1	H5	109.849	C2	C1	H6	110.487
Cl3	C1	H5	107.510	Cl3	C1	H6	107.478
F4	C2	H7	108.303	F4	C2	H8	108.631
H5	C1	H6	109.705	H7	C2	H8	109.549

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

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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