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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	-376.945382
Energy at 298.15K
HF Energy	-375.938992
Nuclear repulsion energy	190.965312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3015	23.65
2	A	3152	2986	21.14
3	A	3114	2951	15.60
4	A	1535	1454	2.59
5	A	1510	1430	14.78
6	A	1457	1381	26.29
7	A	1391	1318	24.40
8	A	1306	1237	12.66
9	A	1200	1137	95.53
10	A	1170	1108	25.93
11	A	1152	1092	195.28
12	A	1123	1064	63.81
13	A	935	885	35.89
14	A	595	564	4.98
15	A	490	464	22.40
16	A	437	414	5.45
17	A	251	238	9.57
18	A	117	111	9.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	-0.587	-0.286
C2	0.467	0.020	0.326
F3	-1.881	0.113	0.152
F4	1.528	-0.763	-0.006
F5	0.689	1.255	-0.181
H6	-0.718	-0.522	-1.372
H7	-0.865	-1.625	0.031
H8	0.413	0.099	1.411

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5133	1.3785	2.3285	2.3569	1.0895	1.0894	2.1836
C2	1.5133		2.3560	1.3596	1.3541	2.1403	2.1375	1.0893
F3	1.3785	2.3560		3.5230	2.8321	2.0199	2.0169	2.6169
F4	2.3285	1.3596	3.5230		2.1924	2.6393	2.5445	1.9984
F5	2.3569	1.3541	2.8321	2.1924		2.5607	3.2804	1.9873
H6	1.0895	2.1403	2.0199	2.6393	2.5607		1.7908	3.0678
H7	1.0894	2.1375	2.0169	2.5445	3.2804	1.7908		2.5523
H8	2.1836	1.0893	2.6169	1.9984	1.9873	3.0678	2.5523

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

using model chemistry: CCSD=FULL/TZVP

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	108.175	C1	C2	F5	110.437
C1	C2	H8	113.061	C2	C1	F3	109.023
C2	C1	H6	109.548	C2	C1	H7	109.343
F3	C1	H6	109.296	F3	C1	H7	109.059
F4	C2	F5	107.782	F4	C2	H8	108.887
F5	C2	H8	108.359	H6	C1	H7	110.546

	hartrees
Energy at 0K	-376.943105
Energy at 298.15K
HF Energy	-375.936475
Nuclear repulsion energy	193.636909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2960	50.61
2	A'	3102	2939	7.08
3	A'	1532	1452	6.81
4	A'	1484	1406	21.70
5	A'	1457	1381	29.60
6	A'	1222	1158	115.88
7	A'	1139	1079	23.67
8	A'	894	847	39.59
9	A'	777	737	53.72
10	A'	533	505	14.51
11	A'	241	228	2.41
12	A"	3164	2998	17.35
13	A"	1449	1373	32.95
14	A"	1321	1252	16.43
15	A"	1185	1122	116.74
16	A"	987	935	65.12
17	A"	378	358	0.11
18	A"	116	110	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	-0.835	0.000
C2	0.355	0.628	0.000
F3	-0.386	-1.627	0.000
F4	-0.386	0.929	1.094
F5	-0.386	0.929	-1.094
H6	1.323	-1.049	-0.894
H7	1.323	-1.049	0.894
H8	1.242	1.264	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5120	1.3736	2.3597	2.3597	1.0906	1.0906	2.1593
C2	1.5120		2.3735	1.3554	1.3554	2.1327	2.1327	1.0920
F3	1.3736	2.3735		2.7799	2.7799	2.0134	2.0134	3.3181
F4	2.3597	1.3554	2.7799		2.1887	3.2841	2.6213	1.9906
F5	2.3597	1.3554	2.7799	2.1887		2.6213	3.2841	1.9906
H6	1.0906	2.1327	2.0134	3.2841	2.6213		1.7885	2.4812
H7	1.0906	2.1327	2.0134	2.6213	3.2841	1.7885		2.4812
H8	2.1593	1.0920	3.3181	1.9906	1.9906	2.4812	2.4812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.642	C1	C2	F5	110.642
C1	C2	H8	111.015	C2	C1	F3	110.586
C2	C1	H6	108.991	C2	C1	H7	108.991
F3	C1	H6	109.049	F3	C1	H7	109.049
F4	C2	F5	107.684	F4	C2	H8	108.375
F5	C2	H8	108.375	H6	C1	H7	110.168

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

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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