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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	Cs	¹A^'

	hartrees
Energy at 0K	-376.666405
Energy at 298.15K
HF Energy	-375.806654
Nuclear repulsion energy	190.306659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3035	34.25
2	A	3128	3001	31.17
3	A	3095	2970	20.04
4	A	1501	1440	3.22
5	A	1487	1426	20.70
6	A	1426	1368	30.00
7	A	1353	1298	30.85
8	A	1272	1220	14.77
9	A	1195	1147	103.91
10	A	1162	1115	83.70
11	A	1146	1100	117.67
12	A	1118	1073	43.95
13	A	925	887	34.18
14	A	585	561	4.85
15	A	477	458	19.09
16	A	432	414	5.82
17	A	241	231	8.43
18	A	119	115	7.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.594	-0.282
C2	0.470	0.021	0.329
F3	-1.882	0.108	0.150
F4	1.537	-0.759	-0.008
F5	0.675	1.264	-0.183
H6	-0.701	-0.536	-1.383
H7	-0.857	-1.648	0.036
H8	0.412	0.101	1.429

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5170	1.3815	2.3335	2.3587	1.1040	1.1036	2.1948
C2	1.5170		2.3606	1.3645	1.3594	2.1479	2.1522	1.1036
F3	1.3815	2.3606		3.5313	2.8263	2.0397	2.0368	2.6261
F4	2.3335	1.3645	3.5313		2.2054	2.6361	2.5541	2.0176
F5	2.3587	1.3594	2.8263	2.2054		2.5642	3.2972	2.0046
H6	1.1040	2.1479	2.0397	2.6361	2.5642		1.8085	3.0899
H7	1.1036	2.1522	2.0368	2.5541	3.2972	1.8085		2.5703
H8	2.1948	1.1036	2.6261	2.0176	2.0046	3.0899	2.5703

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	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	108.044	C1	C2	F5	110.054
C1	C2	H8	112.810	C2	C1	F3	108.970
C2	C1	H6	109.053	C2	C1	H7	109.414
F3	C1	H6	109.788	F3	C1	H7	109.581
F4	C2	F5	108.119	F4	C2	H8	109.204
F5	C2	H8	108.505	H6	C1	H7	110.014

	hartrees
Energy at 0K	-376.663836
Energy at 298.15K
HF Energy	-375.803626
Nuclear repulsion energy	193.119274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2977	70.49
2	A'	3082	2957	8.67
3	A'	1497	1437	7.42
4	A'	1468	1408	37.02
5	A'	1429	1371	28.26
6	A'	1212	1163	109.11
7	A'	1126	1080	17.93
8	A'	895	858	40.74
9	A'	766	735	51.27
10	A'	523	502	13.41
11	A'	233	224	2.20
12	A"	3147	3019	27.96
13	A"	1423	1365	42.17
14	A"	1294	1241	20.81
15	A"	1179	1131	101.36
16	A"	976	937	53.93
17	A"	369	354	0.04
18	A"	114	110	2.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.742	-0.833	0.000
C2	0.357	0.633	0.000
F3	-0.390	-1.619	0.000
F4	-0.390	0.922	1.100
F5	-0.390	0.922	-1.100
H6	1.340	-1.050	-0.903
H7	1.340	-1.050	0.903
H8	1.252	1.282	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5159	1.3779	2.3605	2.3605	1.1047	1.1047	2.1758
C2	1.5159		2.3721	1.3607	1.3607	2.1481	2.1481	1.1059
F3	1.3779	2.3721		2.7685	2.7685	2.0330	2.0330	3.3331
F4	2.3605	1.3607	2.7685		2.2007	3.3006	2.6303	2.0091
F5	2.3605	1.3607	2.7685	2.2007		2.6303	3.3006	2.0091
H6	1.1047	2.1481	2.0330	3.3006	2.6303		1.8065	2.5020
H7	1.1047	2.1481	2.0330	2.6303	3.3006	1.8065		2.5020
H8	2.1758	1.1059	3.3331	2.0091	2.0091	2.5020	2.5020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.172	C1	C2	F5	110.172
C1	C2	H8	111.208	C2	C1	F3	110.020
C2	C1	H6	109.097	C2	C1	H7	109.097
F3	C1	H6	109.459	F3	C1	H7	109.459
F4	C2	F5	107.932	F4	C2	H8	108.636
F5	C2	H8	108.636	H6	C1	H7	109.695

All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)