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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	-376.861185
Energy at 298.15K
HF Energy	-375.938680
Nuclear repulsion energy	190.697616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3037	24.32
2	A	3149	3009	21.25
3	A	3112	2973	16.13
4	A	1532	1463	2.70
5	A	1505	1438	14.00
6	A	1452	1387	25.72
7	A	1387	1325	24.23
8	A	1301	1243	11.85
9	A	1192	1139	93.52
10	A	1166	1114	15.24
11	A	1143	1092	204.73
12	A	1113	1064	65.83
13	A	930	889	37.05
14	A	592	565	4.88
15	A	487	466	22.23
16	A	434	415	5.39
17	A	250	239	9.54
18	A	116	111	9.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	-0.588	-0.286
C2	0.467	0.020	0.327
F3	-1.883	0.113	0.153
F4	1.530	-0.764	-0.006
F5	0.690	1.257	-0.181
H6	-0.718	-0.523	-1.373
H7	-0.866	-1.627	0.032
H8	0.415	0.100	1.413

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5146	1.3811	2.3311	2.3598	1.0904	1.0903	2.1867
C2	1.5146		2.3587	1.3620	1.3564	2.1424	2.1395	1.0901
F3	1.3811	2.3587		3.5279	2.8358	2.0224	2.0191	2.6211
F4	2.3311	1.3620	3.5279		2.1958	2.6423	2.5477	2.0008
F5	2.3598	1.3564	2.8358	2.1958		2.5637	3.2844	1.9896
H6	1.0904	2.1424	2.0224	2.6423	2.5637		1.7930	3.0715
H7	1.0903	2.1395	2.0191	2.5477	3.2844	1.7930		2.5554
H8	2.1867	1.0901	2.6211	2.0008	1.9896	3.0715	2.5554

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

using model chemistry: QCISD/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	108.145	C1	C2	F5	110.442
C1	C2	H8	113.165	C2	C1	F3	108.999
C2	C1	H6	109.579	C2	C1	H7	109.355
F3	C1	H6	109.268	F3	C1	H7	109.002
F4	C2	F5	107.753	F4	C2	H8	108.855
F5	C2	H8	108.335	H6	C1	H7	110.611

	hartrees
Energy at 0K	-376.858895
Energy at 298.15K
HF Energy	-375.936162
Nuclear repulsion energy	193.370733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2981	51.81
2	A'	3099	2961	7.30
3	A'	1530	1461	6.59
4	A'	1480	1414	20.63
5	A'	1453	1388	30.34
6	A'	1215	1161	113.73
7	A'	1130	1080	23.63
8	A'	890	850	40.09
9	A'	774	739	53.47
10	A'	530	506	14.18
11	A'	239	229	2.40
12	A"	3161	3020	17.93
13	A"	1444	1379	32.27
14	A"	1316	1257	15.33
15	A"	1177	1124	115.35
16	A"	982	939	68.45
17	A"	376	360	0.10
18	A"	115	110	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.836	0.000
C2	0.356	0.629	0.000
F3	-0.387	-1.629	0.000
F4	-0.387	0.930	1.096
F5	-0.387	0.930	-1.096
H6	1.324	-1.050	-0.895
H7	1.324	-1.050	0.895
H8	1.243	1.266	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5134	1.3759	2.3627	2.3627	1.0915	1.0915	2.1619
C2	1.5134		2.3765	1.3577	1.3577	2.1347	2.1347	1.0929
F3	1.3759	2.3765		2.7833	2.7833	2.0158	2.0158	3.3224
F4	2.3627	1.3577	2.7833		2.1920	3.2881	2.6242	1.9932
F5	2.3627	1.3577	2.7833	2.1920		2.6242	3.2881	1.9932
H6	1.0915	2.1347	2.0158	3.2881	2.6242		1.7906	2.4844
H7	1.0915	2.1347	2.0158	2.6242	3.2881	1.7906		2.4844
H8	2.1619	1.0929	3.3224	1.9932	1.9932	2.4844	2.4844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.640	C1	C2	F5	110.640
C1	C2	H8	111.064	C2	C1	F3	110.587
C2	C1	H6	108.995	C2	C1	H7	108.995
F3	C1	H6	109.021	F3	C1	H7	109.021
F4	C2	F5	107.657	F4	C2	H8	108.365
F5	C2	H8	108.365	H6	C1	H7	110.217

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

using model chemistry: QCISD/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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