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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	-377.066884
Energy at 298.15K
HF Energy	-375.942855
Nuclear repulsion energy	191.326878

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.589	-0.285
C2	0.466	0.020	0.328
F3	-1.875	0.112	0.152
F4	1.527	-0.758	-0.006
F5	0.683	1.253	-0.182
H6	-0.713	-0.523	-1.371
H7	-0.865	-1.628	0.029
H8	0.412	0.102	1.413

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5110	1.3765	2.3233	2.3502	1.0896	1.0894	2.1840
C2	1.5110		2.3488	1.3574	1.3524	2.1381	2.1388	1.0894
F3	1.3765	2.3488		3.5143	2.8200	2.0184	2.0153	2.6116
F4	2.3233	1.3574	3.5143		2.1881	2.6329	2.5451	1.9995
F5	2.3502	1.3524	2.8200	2.1881		2.5519	3.2769	1.9858
H6	1.0896	2.1381	2.0184	2.6329	2.5519		1.7905	3.0676
H7	1.0894	2.1388	2.0153	2.5451	3.2769	1.7905		2.5574
H8	2.1840	1.0894	2.6116	1.9995	1.9858	3.0676	2.5574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.067	C1	C2	F5	110.196
C1	C2	H8	113.254	C2	C1	F3	108.778
C2	C1	H6	109.534	C2	C1	H7	109.604
F3	C1	H6	109.310	F3	C1	H7	109.071
F4	C2	F5	107.705	F4	C2	H8	109.119
F5	C2	H8	108.353	H6	C1	H7	110.514

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

using model chemistry: CCSD/aug-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	-377.064811
Energy at 298.15K
HF Energy	-375.940645
Nuclear repulsion energy	194.092339

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.832	0.000
C2	0.357	0.629	0.000
F3	-0.387	-1.616	0.000
F4	-0.387	0.922	1.092
F5	-0.387	0.922	-1.092
H6	1.323	-1.051	-0.894
H7	1.323	-1.051	0.894
H8	1.240	1.270	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5100	1.3715	2.3533	2.3533	1.0905	1.0905	2.1615
C2	1.5100		2.3645	1.3537	1.3537	2.1340	2.1340	1.0917
F3	1.3715	2.3645		2.7628	2.7628	2.0111	2.0111	3.3132
F4	2.3533	1.3537	2.7628		2.1841	3.2807	2.6186	1.9906
F5	2.3533	1.3537	2.7628	2.1841		2.6186	3.2807	1.9906
H6	1.0905	2.1340	2.0111	3.2807	2.6186		1.7885	2.4886
H7	1.0905	2.1340	2.0111	2.6186	3.2807	1.7885		2.4886
H8	2.1615	1.0917	3.3132	1.9906	1.9906	2.4886	2.4886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.405	C1	C2	F5	110.405
C1	C2	H8	111.344	C2	C1	F3	110.195
C2	C1	H6	109.229	C2	C1	H7	109.229
F3	C1	H6	109.004	F3	C1	H7	109.004
F4	C2	F5	107.554	F4	C2	H8	108.511
F5	C2	H8	108.511	H6	C1	H7	110.171

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

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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