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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	-638.386798
Energy at 298.15K	-638.381153
HF Energy	-636.976671
Nuclear repulsion energy	157.798252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3108	22.91
2	A'	3272	3083	24.08
3	A'	1679	1582	0.23
4	A'	1645	1550	9.29
5	A'	1578	1486	6.61
6	A'	1423	1341	25.16
7	A'	1184	1116	137.82
8	A'	1151	1085	4.41
9	A'	836	787	73.36
10	A'	411	388	2.77
11	A'	267	251	14.25
12	A"	3367	3172	17.53
13	A"	3325	3133	25.10
14	A"	1426	1344	0.07
15	A"	1342	1264	2.82
16	A"	1175	1107	2.81
17	A"	860	811	0.11
18	A"	141	133	12.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.604	0.000
C2	0.983	-0.545	0.000
Cl3	-1.664	-0.029	0.000
F4	2.265	0.003	0.000
H5	0.135	1.220	0.889
H6	0.135	1.220	-0.889
H7	0.865	-1.165	0.892
H8	0.865	-1.165	-0.892

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5124	1.7799	2.3433	1.0896	1.0896	2.1618	2.1618
C2	1.5124		2.6963	1.3944	2.1506	2.1506	1.0926	1.0926
Cl3	1.7799	2.6963		3.9285	2.3631	2.3631	2.9117	2.9117
F4	2.3433	1.3944	3.9285		2.6091	2.6091	2.0299	2.0299
H5	1.0896	2.1506	2.3631	2.6091		1.7776	2.4940	3.0646
H6	1.0896	2.1506	2.3631	2.6091	1.7776		3.0646	2.4940
H7	2.1618	1.0926	2.9117	2.0299	2.4940	3.0646		1.7842
H8	2.1618	1.0926	2.9117	2.0299	3.0646	2.4940	1.7842

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

using model chemistry: G3

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	107.455	C1	C2	H7	111.271
C1	C2	H8	111.271	C2	C1	Cl3	109.922
C2	C1	H5	110.927	C2	C1	H6	110.927
Cl3	C1	H5	107.735	Cl3	C1	H6	107.735
F4	C2	H7	108.605	F4	C2	H8	108.605
H5	C1	H6	109.489	H7	C2	H8	109.540

	hartrees
Energy at 0K	-638.386032
Energy at 298.15K	-638.391404
HF Energy	-636.975419
Nuclear repulsion energy	161.937605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3352	3159	11.93
2	A	3312	3120	34.44
3	A	3287	3097	21.92
4	A	3246	3059	34.09
5	A	1666	1569	0.92
6	A	1621	1527	10.95
7	A	1580	1489	23.56
8	A	1480	1394	45.23
9	A	1400	1319	0.13
10	A	1341	1264	4.78
11	A	1222	1151	83.50
12	A	1174	1106	19.74
13	A	1061	1000	4.24
14	A	939	884	12.44
15	A	734	692	46.35
16	A	504	475	16.44
17	A	305	288	0.89
18	A	143	134	2.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.849	-0.294
C2	1.199	0.422	0.358
Cl3	-1.414	-0.285	0.066
F4	1.634	-0.773	-0.201
H5	-0.385	1.836	0.066
H6	0.033	0.882	-1.377
H7	1.965	1.185	0.180
H8	1.070	0.277	1.433

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5069	1.7790	2.3696	1.0918	1.0903	2.1363	2.1587
C2	1.5069		2.7222	1.3894	2.1431	2.1401	1.0955	1.0927
Cl3	1.7790	2.7222		3.0983	2.3574	2.3536	3.6861	2.8905
F4	2.3696	1.3894	3.0983		3.3102	2.5860	2.0219	2.0225
H5	1.0918	2.1431	2.3574	3.3102		1.7800	2.4410	2.5333
H6	1.0903	2.1401	2.3536	2.5860	1.7800		2.4991	3.0561
H7	2.1363	1.0955	3.6861	2.0219	2.4410	2.4991		1.7876
H8	2.1587	1.0927	2.8905	2.0225	2.5333	3.0561	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.126	C1	C2	H7	108.970
C1	C2	H8	111.430	C2	C1	Cl3	112.069
C2	C1	H5	110.243	C2	C1	H6	110.476
Cl3	C1	H5	107.232	Cl3	C1	H6	107.175
F4	C2	H7	108.198	F4	C2	H8	108.620
H5	C1	H6	109.532	H7	C2	H8	109.436

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

using model chemistry: G3

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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