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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	-377.035903
Energy at 298.15K
HF Energy	-375.930473
Nuclear repulsion energy	191.516819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3014	18.40
2	A	3129	2984	17.01
3	A	3094	2950	15.70
4	A	1525	1454	6.05
5	A	1490	1421	12.59
6	A	1427	1361	18.10
7	A	1369	1306	14.85
8	A	1291	1231	14.86
9	A	1195	1139	91.13
10	A	1164	1110	21.03
11	A	1148	1095	218.27
12	A	1119	1068	46.46
13	A	931	888	31.53
14	A	590	562	3.97
15	A	486	464	19.71
16	A	435	415	5.57
17	A	247	236	8.39
18	A	124	118	8.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.593	-0.281
C2	0.468	0.020	0.328
F3	-1.871	0.112	0.150
F4	1.528	-0.754	-0.009
F5	0.675	1.253	-0.183
H6	-0.712	-0.534	-1.368
H7	-0.866	-1.630	0.041
H8	0.419	0.103	1.414

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5118	1.3740	2.3225	2.3477	1.0902	1.0900	2.1863
C2	1.5118		2.3472	1.3555	1.3503	2.1390	2.1410	1.0903
F3	1.3740	2.3472		3.5111	2.8099	2.0162	2.0136	2.6162
F4	2.3225	1.3555	3.5111		2.1870	2.6290	2.5501	1.9974
F5	2.3477	1.3503	2.8099	2.1870		2.5537	3.2764	1.9841
H6	1.0902	2.1390	2.0162	2.6290	2.5537		1.7915	3.0703
H7	1.0900	2.1410	2.0136	2.5501	3.2764	1.7915		2.5578
H8	2.1863	1.0903	2.6162	1.9974	1.9841	3.0703	2.5578

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

using model chemistry: QCISD/6-311+G(3df,2p)

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	108.071	C1	C2	F5	110.099
C1	C2	H8	113.335	C2	C1	F3	108.756
C2	C1	H6	109.523	C2	C1	H7	109.691
F3	C1	H6	109.267	F3	C1	H7	109.063
F4	C2	F5	107.859	F4	C2	H8	109.032
F5	C2	H8	108.305	H6	C1	H7	110.512

	hartrees
Energy at 0K	-377.033906
Energy at 298.15K
HF Energy	-375.928367
Nuclear repulsion energy	194.356084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2960	45.79
2	A'	3083	2940	6.56
3	A'	1518	1448	7.49
4	A'	1468	1400	20.66
5	A'	1439	1372	17.33
6	A'	1219	1163	113.71
7	A'	1136	1083	25.44
8	A'	896	855	31.95
9	A'	775	739	52.24
10	A'	528	504	12.84
11	A'	241	230	1.62
12	A"	3144	2999	13.62
13	A"	1421	1355	25.18
14	A"	1308	1248	21.72
15	A"	1177	1122	118.47
16	A"	981	935	56.06
17	A"	374	357	0.33
18	A"	123	117	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	-0.832	0.000
C2	0.356	0.630	0.000
F3	-0.387	-1.612	0.000
F4	-0.387	0.920	1.091
F5	-0.387	0.920	-1.091
H6	1.323	-1.052	-0.895
H7	1.323	-1.052	0.895
H8	1.238	1.274	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5112	1.3690	2.3506	2.3506	1.0910	1.0910	2.1646
C2	1.5112		2.3610	1.3509	1.3509	2.1361	2.1361	1.0927
F3	1.3690	2.3610		2.7561	2.7561	2.0096	2.0096	3.3116
F4	2.3506	1.3509	2.7561		2.1811	3.2790	2.6170	1.9890
F5	2.3506	1.3509	2.7561	2.1811		2.6170	3.2790	1.9890
H6	1.0910	2.1361	2.0096	3.2790	2.6170		1.7894	2.4931
H7	1.0910	2.1361	2.0096	2.6170	3.2790	1.7894		2.4931
H8	2.1646	1.0927	3.3116	1.9890	1.9890	2.4931	2.4931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.302	C1	C2	F5	110.302
C1	C2	H8	111.451	C2	C1	F3	110.018
C2	C1	H6	109.284	C2	C1	H7	109.284
F3	C1	H6	109.032	F3	C1	H7	109.032
F4	C2	F5	107.662	F4	C2	H8	108.509
F5	C2	H8	108.509	H6	C1	H7	110.179

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

using model chemistry: QCISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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