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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	-637.654336
Energy at 298.15K	-637.659252
HF Energy	-637.009446
Nuclear repulsion energy	156.338139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2995	16.98
2	A'	3091	2965	23.13
3	A'	1522	1460	0.42
4	A'	1500	1439	5.18
5	A'	1435	1377	6.84
6	A'	1286	1234	13.86
7	A'	1109	1064	56.41
8	A'	1084	1040	55.32
9	A'	801	768	40.12
10	A'	387	372	2.33
11	A'	245	235	10.93
12	A"	3192	3062	13.90
13	A"	3149	3021	20.66
14	A"	1305	1252	0.06
15	A"	1228	1178	1.71
16	A"	1067	1024	2.49
17	A"	799	766	0.20
18	A"	136	130	9.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	0.996	-0.536	0.000
Cl3	-1.673	-0.039	0.000
F4	2.276	0.002	0.000
H5	0.125	1.241	0.898
H6	0.125	1.241	-0.898
H7	0.869	-1.162	0.900
H8	0.869	-1.162	-0.900

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5232	1.7971	2.3574	1.1011	1.1011	2.1745	2.1745
C2	1.5232		2.7155	1.3879	2.1732	2.1732	1.1042	1.1042
Cl3	1.7971	2.7155		3.9495	2.3826	2.3826	2.9213	2.9213
F4	2.3574	1.3879	3.9495		2.6400	2.6400	2.0362	2.0362
H5	1.1011	2.1732	2.3826	2.6400		1.7969	2.5153	3.0923
H6	1.1011	2.1732	2.3826	2.6400	1.7969		3.0923	2.5153
H7	2.1745	1.1042	2.9213	2.0362	2.5153	3.0923		1.8005
H8	2.1745	1.1042	2.9213	2.0362	3.0923	2.5153	1.8005

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

using model chemistry: QCISD/cc-pVDZ

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	108.061	C1	C2	H7	110.699
C1	C2	H8	110.699	C2	C1	Cl3	109.469
C2	C1	H5	110.781	C2	C1	H6	110.781
Cl3	C1	H5	108.183	Cl3	C1	H6	108.183
F4	C2	H7	109.053	F4	C2	H8	109.053
H5	C1	H6	109.369	H7	C2	H8	109.238

	hartrees
Energy at 0K	-637.653299
Energy at 298.15K	-637.658315
HF Energy	-637.008043
Nuclear repulsion energy	160.450765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3051	9.29
2	A	3134	3007	30.51
3	A	3111	2985	15.19
4	A	3068	2943	31.54
5	A	1506	1445	1.87
6	A	1470	1411	10.44
7	A	1441	1383	16.54
8	A	1344	1289	30.41
9	A	1284	1231	0.30
10	A	1227	1177	3.79
11	A	1143	1097	58.97
12	A	1075	1031	19.61
13	A	991	951	5.14
14	A	866	831	9.75
15	A	703	674	26.06
16	A	468	449	11.66
17	A	287	275	0.75
18	A	135	129	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.851	-0.294
C2	1.210	0.412	0.360
Cl3	-1.433	-0.286	0.065
F4	1.659	-0.768	-0.204
H5	-0.380	1.846	0.081
H6	0.030	0.892	-1.389
H7	1.975	1.195	0.197
H8	1.070	0.258	1.445

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5178	1.7979	2.3835	1.1024	1.1016	2.1483	2.1714
C2	1.5178		2.7492	1.3824	2.1589	2.1634	1.1072	1.1045
Cl3	1.7979	2.7492		3.1412	2.3778	2.3746	3.7185	2.9094
F4	2.3835	1.3824	3.1412		3.3272	2.6103	2.0278	2.0292
H5	1.1024	2.1589	2.3778	3.3272		1.7996	2.4464	2.5459
H6	1.1016	2.1634	2.3746	2.6103	1.7996		2.5284	3.0841
H7	2.1483	1.1072	3.7185	2.0278	2.4464	2.5284		1.8037
H8	2.1714	1.1045	2.9094	2.0292	2.5459	3.0841	1.8037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.450	C1	C2	H7	108.843
C1	C2	H8	110.811	C2	C1	Cl3	111.742
C2	C1	H5	109.949	C2	C1	H6	110.353
Cl3	C1	H5	107.713	Cl3	C1	H6	107.528
F4	C2	H7	108.574	F4	C2	H8	108.845
H5	C1	H6	109.475	H7	C2	H8	109.279

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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