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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	-377.186460
Energy at 298.15K
HF Energy	-375.956938
Nuclear repulsion energy	191.152787

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.592	-0.282
C2	0.467	0.020	0.329
F3	-1.877	0.110	0.150
F4	1.531	-0.757	-0.008
F5	0.678	1.257	-0.182
H6	-0.707	-0.532	-1.367
H7	-0.861	-1.629	0.036
H8	0.415	0.101	1.412

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5109	1.3780	2.3250	2.3517	1.0882	1.0880	2.1820
C2	1.5109		2.3518	1.3597	1.3546	2.1346	2.1368	1.0876
F3	1.3780	2.3518		3.5193	2.8195	2.0198	2.0171	2.6162
F4	2.3250	1.3597	3.5193		2.1937	2.6276	2.5455	1.9994
F5	2.3517	1.3546	2.8195	2.1937		2.5535	3.2772	1.9861
H6	1.0882	2.1346	2.0198	2.6276	2.5535		1.7871	3.0630
H7	1.0880	2.1368	2.0171	2.5455	3.2772	1.7871		2.5525
H8	2.1820	1.0876	2.6162	1.9994	1.9861	3.0630	2.5525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.068	C1	C2	F5	110.192
C1	C2	H8	113.210	C2	C1	F3	108.907
C2	C1	H6	109.355	C2	C1	H7	109.535
F3	C1	H6	109.406	F3	C1	H7	109.203
F4	C2	F5	107.844	F4	C2	H8	109.060
F5	C2	H8	108.330	H6	C1	H7	110.411

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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	-377.184396
Energy at 298.15K
HF Energy	-375.954696
Nuclear repulsion energy	193.875445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3087	3087
2	A'	3067	3067
3	A'	1501	1501
4	A'	1455	1455
5	A'	1433	1433
6	A'	1207	1207
7	A'	1123	1123
8	A'	885	885
9	A'	767	767
10	A'	523	523
11	A'	236	236
12	A"	3126	3126
13	A"	1409	1409
14	A"	1299	1299
15	A"	1163	1163
16	A"	970	970
17	A"	371	371
18	A"	117	117

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	0.924	1.094
F5	-0.387	0.924	-1.094
H6	1.324	-1.047	-0.893
H7	1.324	-1.047	0.893
H8	1.240	1.268	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5100	1.3731	2.3553	2.3553	1.0891	1.0891	2.1591
C2	1.5100		2.3678	1.3557	1.3557	2.1311	2.1311	1.0901
F3	1.3731	2.3678		2.7685	2.7685	2.0130	2.0130	3.3139
F4	2.3553	1.3557	2.7685		2.1890	3.2804	2.6179	1.9907
F5	2.3553	1.3557	2.7685	2.1890		2.6179	3.2804	1.9907
H6	1.0891	2.1311	2.0130	3.2804	2.6179		1.7851	2.4826
H7	1.0891	2.1311	2.0130	2.6179	3.2804	1.7851		2.4826
H8	2.1591	1.0901	3.3139	1.9907	1.9907	2.4826	2.4826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.436	C1	C2	F5	110.436
C1	C2	H8	111.254	C2	C1	F3	110.333
C2	C1	H6	109.082	C2	C1	H7	109.082
F3	C1	H6	109.131	F3	C1	H7	109.131
F4	C2	F5	107.670	F4	C2	H8	108.470
F5	C2	H8	108.470	H6	C1	H7	110.072

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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