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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	-376.762567
Energy at 298.15K
HF Energy	-375.837763
Nuclear repulsion energy	189.065902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3066	18.04
2	A	3141	3042	14.13
3	A	3094	2997	15.80
4	A	1490	1443	7.88
5	A	1461	1415	10.03
6	A	1389	1345	17.26
7	A	1333	1291	13.57
8	A	1256	1217	12.18
9	A	1169	1132	62.25
10	A	1136	1101	28.68
11	A	1101	1066	231.92
12	A	1071	1038	45.29
13	A	908	880	38.25
14	A	565	547	3.86
15	A	472	457	20.07
16	A	420	407	5.92
17	A	241	234	8.82
18	A	119	116	8.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.604	-0.287
C2	0.465	0.019	0.335
F3	-1.894	0.109	0.151
F4	1.550	-0.760	-0.009
F5	0.677	1.272	-0.185
H6	-0.714	-0.539	-1.385
H7	-0.870	-1.650	0.041
H8	0.421	0.104	1.432

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5189	1.3991	2.3447	2.3727	1.1014	1.1015	2.2090
C2	1.5189		2.3679	1.3792	1.3729	2.1588	2.1581	1.1009
F3	1.3991	2.3679		3.5557	2.8414	2.0424	2.0388	2.6454
F4	2.3447	1.3792	3.5557		2.2183	2.6589	2.5798	2.0242
F5	2.3727	1.3729	2.8414	2.2183		2.5795	3.3145	2.0107
H6	1.1014	2.1588	2.0424	2.6589	2.5795		1.8153	3.1041
H7	1.1015	2.1581	2.0388	2.5798	3.3145	1.8153		2.5843
H8	2.2090	1.1009	2.6454	2.0242	2.0107	3.1041	2.5843

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

using model chemistry: QCISD/aug-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	107.907	C1	C2	F5	110.166
C1	C2	H8	114.009	C2	C1	F3	108.413
C2	C1	H6	109.924	C2	C1	H7	109.861
F3	C1	H6	108.951	F3	C1	H7	108.656
F4	C2	F5	107.421	F4	C2	H8	108.891
F5	C2	H8	108.245	H6	C1	H7	110.980

	hartrees
Energy at 0K	-376.760428
Energy at 298.15K
HF Energy	-375.835442
Nuclear repulsion energy	191.912853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3015	38.48
2	A'	3081	2985	11.60
3	A'	1484	1438	9.06
4	A'	1444	1399	19.00
5	A'	1405	1361	17.51
6	A'	1187	1150	101.45
7	A'	1091	1057	24.59
8	A'	881	853	37.39
9	A'	749	726	53.54
10	A'	504	488	12.22
11	A'	233	226	1.63
12	A"	3147	3048	13.27
13	A"	1381	1338	23.13
14	A"	1274	1234	19.89
15	A"	1134	1098	110.94
16	A"	953	923	65.80
17	A"	367	355	0.33
18	A"	119	116	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.752	-0.835	0.000
C2	0.365	0.633	0.000
F3	-0.394	-1.627	0.000
F4	-0.394	0.927	1.107
F5	-0.394	0.927	-1.107
H6	1.338	-1.061	-0.906
H7	1.338	-1.061	0.906
H8	1.250	1.292	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5179	1.3929	2.3758	2.3758	1.1026	1.1026	2.1846
C2	1.5179		2.3841	1.3740	1.3740	2.1531	2.1531	1.1034
F3	1.3929	2.3841		2.7842	2.7842	2.0351	2.0351	3.3502
F4	2.3758	1.3740	2.7842		2.2133	3.3173	2.6445	2.0151
F5	2.3758	1.3740	2.7842	2.2133		2.6445	3.3173	2.0151
H6	1.1026	2.1531	2.0351	3.3173	2.6445		1.8125	2.5227
H7	1.1026	2.1531	2.0351	2.6445	3.3173	1.8125		2.5227
H8	2.1846	1.1034	3.3502	2.0151	2.0151	2.5227	2.5227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.375	C1	C2	F5	110.375
C1	C2	H8	111.925	C2	C1	F3	109.907
C2	C1	H6	109.472	C2	C1	H7	109.472
F3	C1	H6	108.714	F3	C1	H7	108.714
F4	C2	F5	107.301	F4	C2	H8	108.360
F5	C2	H8	108.360	H6	C1	H7	110.547

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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