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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	-376.808716
Energy at 298.15K
HF Energy	-375.886039
Nuclear repulsion energy	190.573454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3136	3019
2	A	3110	2993
3	A	3068	2954
4	A	1527	1470
5	A	1491	1436
6	A	1441	1387
7	A	1367	1316
8	A	1287	1238
9	A	1185	1141
10	A	1162	1118
11	A	1140	1097
12	A	1109	1068
13	A	925	891
14	A	584	562
15	A	484	466
16	A	433	417
17	A	247	238
18	A	125	121

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.596	-0.283
C2	0.469	0.021	0.329
F3	-1.879	0.107	0.151
F4	1.537	-0.758	-0.008
F5	0.672	1.263	-0.182
H6	-0.706	-0.530	-1.376
H7	-0.862	-1.640	0.035
H8	0.419	0.103	1.421

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5143	1.3823	2.3298	2.3551	1.0963	1.0961	2.1927
C2	1.5143		2.3565	1.3641	1.3581	2.1425	2.1493	1.0960
F3	1.3823	2.3565		3.5274	2.8207	2.0286	2.0251	2.6255
F4	2.3298	1.3641	3.5274		2.2051	2.6366	2.5565	2.0079
F5	2.3551	1.3581	2.8207	2.2051		2.5569	3.2910	1.9949
H6	1.0963	2.1425	2.0286	2.6366	2.5569		1.8023	3.0801
H7	1.0961	2.1493	2.0251	2.5565	3.2910	1.8023		2.5691
H8	2.1927	1.0960	2.6255	2.0079	1.9949	3.0801	2.5691

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

using model chemistry: CCSD(T)/6-311G*

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	107.966	C1	C2	F5	110.032
C1	C2	H8	113.316	C2	C1	F3	108.804
C2	C1	H6	109.262	C2	C1	H7	109.807
F3	C1	H6	109.320	F3	C1	H7	109.042
F4	C2	F5	108.203	F4	C2	H8	108.918
F5	C2	H8	108.285	H6	C1	H7	110.577

	hartrees
Energy at 0K	-376.806000
Energy at 298.15K
HF Energy	-375.883138
Nuclear repulsion energy	193.376240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3079	2964
2	A'	3055	2941
3	A'	1526	1469
4	A'	1464	1410
5	A'	1440	1386
6	A'	1204	1159
7	A'	1121	1079
8	A'	891	858
9	A'	769	741
10	A'	522	502
11	A'	238	229
12	A"	3117	3001
13	A"	1436	1382
14	A"	1300	1251
15	A"	1172	1129
16	A"	978	941
17	A"	378	364
18	A"	121	116

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.831	0.000
C2	0.356	0.632	0.000
F3	-0.389	-1.617	0.000
F4	-0.389	0.920	1.100
F5	-0.389	0.920	-1.100
H6	1.330	-1.053	-0.900
H7	1.330	-1.053	0.900
H8	1.239	1.286	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5136	1.3779	2.3580	2.3580	1.0974	1.0974	2.1748
C2	1.5136		2.3693	1.3596	1.3596	2.1441	2.1441	1.0990
F3	1.3779	2.3693		2.7659	2.7659	2.0210	2.0210	3.3286
F4	2.3580	1.3596	2.7659		2.2003	3.2939	2.6245	1.9986
F5	2.3580	1.3596	2.7659	2.2003		2.6245	3.2939	1.9986
H6	1.0974	2.1441	2.0210	3.2939	2.6245		1.8007	2.5077
H7	1.0974	2.1441	2.0210	2.6245	3.2939	1.8007		2.5077
H8	2.1748	1.0990	3.3286	1.9986	1.9986	2.5077	2.5077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.194	C1	C2	F5	110.194
C1	C2	H8	111.718	C2	C1	F3	109.961
C2	C1	H6	109.372	C2	C1	H7	109.372
F3	C1	H6	108.936	F3	C1	H7	108.936
F4	C2	F5	108.037	F4	C2	H8	108.297
F5	C2	H8	108.297	H6	C1	H7	110.253

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

using model chemistry: CCSD(T)/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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