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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	-376.542671
Energy at 298.15K
HF Energy	-375.808244
Nuclear repulsion energy	191.869321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3014	33.29
2	A	3238	2985	27.61
3	A	3199	2949	18.59
4	A	1552	1431	12.62
5	A	1547	1426	14.45
6	A	1477	1361	34.07
7	A	1403	1293	33.53
8	A	1318	1215	19.64
9	A	1243	1146	116.45
10	A	1209	1115	134.55
11	A	1191	1098	102.68
12	A	1166	1075	40.06
13	A	960	885	36.42
14	A	608	561	5.49
15	A	494	456	20.84
16	A	448	413	6.46
17	A	251	231	9.20
18	A	123	114	8.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.587	-0.282
C2	0.466	0.021	0.326
F3	-1.868	0.111	0.151
F4	1.523	-0.755	-0.007
F5	0.677	1.251	-0.182
H6	-0.704	-0.527	-1.373
H7	-0.857	-1.632	0.031
H8	0.407	0.100	1.415

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5072	1.3693	2.3172	2.3423	1.0946	1.0941	2.1779
C2	1.5072		2.3421	1.3521	1.3473	2.1344	2.1372	1.0939
F3	1.3693	2.3421		3.5026	2.8079	2.0208	2.0181	2.6025
F4	2.3172	1.3521	3.5026		2.1840	2.6225	2.5361	1.9993
F5	2.3423	1.3473	2.8079	2.1840		2.5472	3.2721	1.9867
H6	1.0946	2.1344	2.0208	2.6225	2.5472		1.7930	3.0664
H7	1.0941	2.1372	2.0181	2.5361	3.2721	1.7930		2.5520
H8	2.1779	1.0939	2.6025	1.9993	1.9867	3.0664	2.5520

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

using model chemistry: CISD/cc-pVDZ

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	108.144	C1	C2	F5	110.154
C1	C2	H8	112.744	C2	C1	F3	108.926
C2	C1	H6	109.211	C2	C1	H7	109.462
F3	C1	H6	109.700	F3	C1	H7	109.513
F4	C2	F5	108.007	F4	C2	H8	109.186
F5	C2	H8	108.497	H6	C1	H7	110.008

	hartrees
Energy at 0K	-376.539976
Energy at 298.15K
HF Energy	-375.805236
Nuclear repulsion energy	194.719071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	2963	64.63
2	A'	3187	2938	8.99
3	A'	1548	1427	14.07
4	A'	1527	1408	37.39
5	A'	1480	1365	29.06
6	A'	1263	1164	128.38
7	A'	1175	1083	21.93
8	A'	930	857	43.96
9	A'	795	733	57.19
10	A'	543	501	15.21
11	A'	242	223	2.37
12	A"	3254	2999	25.85
13	A"	1474	1358	47.13
14	A"	1341	1236	26.54
15	A"	1226	1131	112.62
16	A"	1013	934	54.99
17	A"	382	352	0.07
18	A"	119	110	2.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	-0.829	0.000
C2	0.354	0.628	0.000
F3	-0.387	-1.606	0.000
F4	-0.387	0.916	1.090
F5	-0.387	0.916	-1.090
H6	1.328	-1.046	-0.896
H7	1.328	-1.046	0.896
H8	1.241	1.272	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5062	1.3657	2.3435	2.3435	1.0952	1.0952	2.1602
C2	1.5062		2.3538	1.3485	1.3485	2.1336	2.1336	1.0960
F3	1.3657	2.3538		2.7476	2.7476	2.0141	2.0141	3.3062
F4	2.3435	1.3485	2.7476		2.1795	3.2755	2.6124	1.9906
F5	2.3435	1.3485	2.7476	2.1795		2.6124	3.2755	1.9906
H6	1.0952	2.1336	2.0141	3.2755	2.6124		1.7911	2.4857
H7	1.0952	2.1336	2.0141	2.6124	3.2755	1.7911		2.4857
H8	2.1602	1.0960	3.3062	1.9906	1.9906	2.4857	2.4857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.234	C1	C2	F5	110.234
C1	C2	H8	111.249	C2	C1	F3	109.993
C2	C1	H6	109.188	C2	C1	H7	109.188
F3	C1	H6	109.370	F3	C1	H7	109.370
F4	C2	F5	107.831	F4	C2	H8	108.601
F5	C2	H8	108.601	H6	C1	H7	109.719

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

using model chemistry: CISD/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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