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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	-376.573478
Energy at 298.15K
HF Energy	-375.783607
Nuclear repulsion energy	190.541460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	2998	33.76
2	A	3148	2973	23.57
3	A	3110	2936	16.04
4	A	1560	1473	3.49
5	A	1515	1430	16.57
6	A	1464	1382	30.23
7	A	1385	1308	26.72
8	A	1290	1218	12.66
9	A	1209	1142	96.76
10	A	1183	1117	29.63
11	A	1166	1101	150.42
12	A	1132	1069	44.21
13	A	947	894	32.10
14	A	581	549	4.81
15	A	490	463	20.30
16	A	432	408	6.33
17	A	244	231	8.99
18	A	126	119	7.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.759	-0.612	-0.277
C2	0.466	0.022	0.334
F3	-1.873	0.100	0.146
F4	1.549	-0.742	-0.011
F5	0.643	1.270	-0.184
H6	-0.683	-0.562	-1.369
H7	-0.848	-1.654	0.048
H8	0.416	0.101	1.424

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5089	1.3876	2.3274	2.3489	1.0951	1.0950	2.1875
C2	1.5089		2.3476	1.3693	1.3634	2.1354	2.1484	1.0942
F3	1.3876	2.3476		3.5274	2.7940	2.0363	2.0334	2.6216
F4	2.3274	1.3693	3.5274		2.2133	2.6187	2.5657	2.0138
F5	2.3489	1.3634	2.7940	2.2133		2.5530	3.2904	2.0012
H6	1.0951	2.1354	2.0363	2.6187	2.5530		1.7962	3.0737
H7	1.0950	2.1484	2.0334	2.5657	3.2904	1.7962		2.5635
H8	2.1875	1.0942	2.6216	2.0138	2.0012	3.0737	2.5635

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

using model chemistry: CCSD/6-31G*

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	107.826	C1	C2	F5	109.625
C1	C2	H8	113.397	C2	C1	F3	108.217
C2	C1	H6	109.151	C2	C1	H7	110.181
F3	C1	H6	109.645	F3	C1	H7	109.412
F4	C2	F5	108.179	F4	C2	H8	109.149
F5	C2	H8	108.542	H6	C1	H7	110.203

	hartrees
Energy at 0K	-376.570846
Energy at 298.15K
HF Energy	-375.780557
Nuclear repulsion energy	193.583267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2946	57.37
2	A'	3097	2924	9.28
3	A'	1558	1471	4.70
4	A'	1490	1407	31.57
5	A'	1469	1387	23.22
6	A'	1223	1155	101.93
7	A'	1139	1076	13.53
8	A'	919	867	37.66
9	A'	776	732	51.80
10	A'	513	485	13.31
11	A'	238	225	1.89
12	A"	3156	2980	24.29
13	A"	1460	1379	40.26
14	A"	1307	1234	18.46
15	A"	1198	1131	86.28
16	A"	1005	949	54.83
17	A"	379	358	0.15
18	A"	118	111	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.754	-0.823	0.000
C2	0.362	0.633	0.000
F3	-0.393	-1.597	0.000
F4	-0.393	0.906	1.104
F5	-0.393	0.906	-1.104
H6	1.342	-1.049	-0.897
H7	1.342	-1.049	0.897
H8	1.233	1.299	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5082	1.3839	2.3507	2.3507	1.0961	1.0961	2.1753
C2	1.5082		2.3546	1.3648	1.3648	2.1436	2.1436	1.0968
F3	1.3839	2.3546		2.7363	2.7363	2.0286	2.0286	3.3214
F4	2.3507	1.3648	2.7363		2.2076	3.2920	2.6221	2.0044
F5	2.3507	1.3648	2.7363	2.2076		2.6221	3.2920	2.0044
H6	1.0961	2.1436	2.0286	3.2920	2.6221		1.7948	2.5156
H7	1.0961	2.1436	2.0286	2.6221	3.2920	1.7948		2.5156
H8	2.1753	1.0968	3.3214	2.0044	2.0044	2.5156	2.5156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.711	C1	C2	F5	109.711
C1	C2	H8	112.274	C2	C1	F3	108.931
C2	C1	H6	109.778	C2	C1	H7	109.778
F3	C1	H6	109.213	F3	C1	H7	109.213
F4	C2	F5	107.957	F4	C2	H8	108.541
F5	C2	H8	108.541	H6	C1	H7	109.907

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

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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