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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	-377.055673
Energy at 298.15K
HF Energy	-375.957221
Nuclear repulsion energy	191.348475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3165	22.84
2	A	3138	3138	18.32
3	A	3101	3101	15.74
4	A	1519	1519	5.52
5	A	1495	1495	13.78
6	A	1432	1432	19.64
7	A	1373	1373	17.26
8	A	1293	1293	14.57
9	A	1198	1198	94.33
10	A	1163	1163	62.89
11	A	1152	1152	167.85
12	A	1124	1124	44.80
13	A	930	930	30.91
14	A	591	591	4.23
15	A	484	484	18.99
16	A	435	435	5.45
17	A	247	247	8.25
18	A	120	120	8.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.589	-0.283
C2	0.467	0.020	0.328
F3	-1.875	0.112	0.151
F4	1.527	-0.758	-0.007
F5	0.682	1.254	-0.182
H6	-0.712	-0.528	-1.368
H7	-0.865	-1.626	0.033
H8	0.415	0.102	1.411

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5108	1.3754	2.3236	2.3506	1.0887	1.0884	2.1819
C2	1.5108		2.3505	1.3571	1.3521	2.1363	2.1374	1.0880
F3	1.3754	2.3505		3.5153	2.8204	2.0174	2.0140	2.6143
F4	2.3236	1.3571	3.5153		2.1891	2.6299	2.5445	1.9970
F5	2.3506	1.3521	2.8204	2.1891		2.5541	3.2761	1.9840
H6	1.0887	2.1363	2.0174	2.6299	2.5541		1.7874	3.0644
H7	1.0884	2.1374	2.0140	2.5445	3.2761	1.7874		2.5537
H8	2.1819	1.0880	2.6143	1.9970	1.9840	3.0644	2.5537

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

using model chemistry: QCISD/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.117	C1	C2	F5	110.254
C1	C2	H8	113.191	C2	C1	F3	108.965
C2	C1	H6	109.461	C2	C1	H7	109.563
F3	C1	H6	109.364	F3	C1	H7	109.100
F4	C2	F5	107.807	F4	C2	H8	109.026
F5	C2	H8	108.308	H6	C1	H7	110.365

	hartrees
Energy at 0K	-377.053608
Energy at 298.15K
HF Energy	-375.954973
Nuclear repulsion energy	194.090119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3113	48.58
2	A'	3090	3090	6.97
3	A'	1515	1515	7.63
4	A'	1471	1471	22.56
5	A'	1446	1446	20.55
6	A'	1222	1222	113.69
7	A'	1138	1138	24.45
8	A'	894	894	33.37
9	A'	775	775	50.16
10	A'	529	529	12.80
11	A'	239	239	1.82
12	A"	3149	3149	15.75
13	A"	1424	1424	27.66
14	A"	1310	1310	20.91
15	A"	1180	1180	115.00
16	A"	982	982	54.33
17	A"	374	374	0.21
18	A"	118	118	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.833	0.000
C2	0.356	0.628	0.000
F3	-0.387	-1.618	0.000
F4	-0.387	0.924	1.092
F5	-0.387	0.924	-1.092
H6	1.323	-1.049	-0.893
H7	1.323	-1.049	0.893
H8	1.239	1.267	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5098	1.3708	2.3535	2.3535	1.0895	1.0895	2.1589
C2	1.5098		2.3660	1.3532	1.3532	2.1321	2.1321	1.0904
F3	1.3708	2.3660		2.7665	2.7665	2.0105	2.0105	3.3118
F4	2.3535	1.3532	2.7665		2.1844	3.2792	2.6179	1.9887
F5	2.3535	1.3532	2.7665	2.1844		2.6179	3.2792	1.9887
H6	1.0895	2.1321	2.0105	3.2792	2.6179		1.7854	2.4836
H7	1.0895	2.1321	2.0105	2.6179	3.2792	1.7854		2.4836
H8	2.1589	1.0904	3.3118	1.9887	1.9887	2.4836	2.4836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.464	C1	C2	F5	110.464
C1	C2	H8	111.234	C2	C1	F3	110.348
C2	C1	H6	109.151	C2	C1	H7	109.151
F3	C1	H6	109.072	F3	C1	H7	109.072
F4	C2	F5	107.635	F4	C2	H8	108.468
F5	C2	H8	108.468	H6	C1	H7	110.037

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

using model chemistry: QCISD/Def2TZVPP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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