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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	-377.071520
Energy at 298.15K
HF Energy	-375.936227
Nuclear repulsion energy	191.095159

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.592	-0.282
C2	0.468	0.021	0.328
F3	-1.877	0.109	0.150
F4	1.531	-0.757	-0.008
F5	0.676	1.258	-0.182
H6	-0.705	-0.533	-1.369
H7	-0.859	-1.632	0.036
H8	0.415	0.102	1.415

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5121	1.3773	2.3258	2.3516	1.0906	1.0906	2.1839
C2	1.5121		2.3529	1.3595	1.3544	2.1360	2.1391	1.0906
F3	1.3773	2.3529		3.5196	2.8186	2.0226	2.0195	2.6172
F4	2.3258	1.3595	3.5196		2.1955	2.6272	2.5457	2.0020
F5	2.3516	1.3544	2.8186	2.1955		2.5537	3.2791	1.9885
H6	1.0906	2.1360	2.0226	2.6272	2.5537		1.7903	3.0666
H7	1.0906	2.1391	2.0195	2.5457	3.2791	1.7903		2.5547
H8	2.1839	1.0906	2.6172	2.0020	1.9885	3.0666	2.5547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.058	C1	C2	F5	110.120
C1	C2	H8	113.091	C2	C1	F3	108.948
C2	C1	H6	109.234	C2	C1	H7	109.483
F3	C1	H6	109.533	F3	C1	H7	109.286
F4	C2	F5	107.990	F4	C2	H8	109.100
F5	C2	H8	108.359	H6	C1	H7	110.335

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

using model chemistry: CCSD(T)/cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-377.069371
Energy at 298.15K
HF Energy	-375.933869
Nuclear repulsion energy	193.828853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3083	3005
2	A'	3065	2987
3	A'	1498	1461
4	A'	1453	1416
5	A'	1428	1392
6	A'	1208	1178
7	A'	1126	1098
8	A'	886	863
9	A'	768	749
10	A'	523	509
11	A'	234	228
12	A"	3125	3046
13	A"	1411	1375
14	A"	1294	1262
15	A"	1169	1139
16	A"	972	948
17	A"	371	362
18	A"	118	115

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.832	0.000
C2	0.356	0.629	0.000
F3	-0.387	-1.619	0.000
F4	-0.387	0.923	1.095
F5	-0.387	0.923	-1.095
H6	1.326	-1.047	-0.894
H7	1.326	-1.047	0.894
H8	1.242	1.269	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5102	1.3727	2.3550	2.3550	1.0916	1.0916	2.1610
C2	1.5102		2.3676	1.3559	1.3559	2.1330	2.1330	1.0929
F3	1.3727	2.3676		2.7680	2.7680	2.0155	2.0155	3.3159
F4	2.3550	1.3559	2.7680		2.1906	3.2824	2.6189	1.9931
F5	2.3550	1.3559	2.7680	2.1906		2.6189	3.2824	1.9931
H6	1.0916	2.1330	2.0155	3.2824	2.6189		1.7873	2.4842
H7	1.0916	2.1330	2.0155	2.6189	3.2824	1.7873		2.4842
H8	2.1610	1.0929	3.3159	1.9931	1.9931	2.4842	2.4842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.391	C1	C2	F5	110.391
C1	C2	H8	111.224	C2	C1	F3	110.332
C2	C1	H6	109.075	C2	C1	H7	109.075
F3	C1	H6	109.219	F3	C1	H7	109.219
F4	C2	F5	107.763	F4	C2	H8	108.486
F5	C2	H8	108.486	H6	C1	H7	109.910

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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