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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	-376.566703
Energy at 298.15K
HF Energy	-375.783858
Nuclear repulsion energy	190.687103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3011	30.93
2	A	3153	2984	24.90
3	A	3116	2949	15.19
4	A	1562	1479	3.48
5	A	1520	1439	16.97
6	A	1469	1391	31.95
7	A	1389	1314	27.43
8	A	1294	1225	14.08
9	A	1217	1152	102.43
10	A	1188	1124	56.93
11	A	1175	1112	117.23
12	A	1143	1082	42.87
13	A	950	899	30.91
14	A	584	553	4.90
15	A	492	466	20.53
16	A	434	411	6.41
17	A	245	232	9.04
18	A	126	119	8.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.761	-0.609	-0.278
C2	0.466	0.021	0.333
F3	-1.872	0.101	0.147
F4	1.547	-0.743	-0.011
F5	0.646	1.268	-0.184
H6	-0.686	-0.558	-1.369
H7	-0.850	-1.652	0.045
H8	0.415	0.101	1.423

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5089	1.3856	2.3266	2.3482	1.0949	1.0948	2.1866
C2	1.5089		2.3466	1.3673	1.3617	2.1356	2.1480	1.0942
F3	1.3856	2.3466		3.5245	2.7949	2.0344	2.0316	2.6187
F4	2.3266	1.3673	3.5245		2.2101	2.6200	2.5636	2.0121
F5	2.3482	1.3617	2.7949	2.2101		2.5521	3.2888	1.9998
H6	1.0949	2.1356	2.0344	2.6200	2.5521		1.7956	3.0730
H7	1.0948	2.1480	2.0316	2.5636	3.2888	1.7956		2.5633
H8	2.1866	1.0942	2.6187	2.0121	1.9998	3.0730	2.5633

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

using model chemistry: CCD/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	107.879	C1	C2	F5	109.664
C1	C2	H8	113.320	C2	C1	F3	108.254
C2	C1	H6	109.171	C2	C1	H7	110.157
F3	C1	H6	109.639	F3	C1	H7	109.421
F4	C2	F5	108.162	F4	C2	H8	109.156
F5	C2	H8	108.540	H6	C1	H7	110.167

	hartrees
Energy at 0K	-376.564091
Energy at 298.15K
HF Energy	-375.780802
Nuclear repulsion energy	193.722935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2958	56.32
2	A'	3103	2937	8.56
3	A'	1560	1477	4.99
4	A'	1495	1415	32.53
5	A'	1473	1394	22.89
6	A'	1230	1164	103.45
7	A'	1149	1087	13.40
8	A'	922	872	36.94
9	A'	779	737	52.18
10	A'	516	489	13.63
11	A'	239	226	1.90
12	A"	3164	2995	22.96
13	A"	1466	1387	41.90
14	A"	1311	1241	20.02
15	A"	1207	1142	86.19
16	A"	1008	955	51.11
17	A"	380	360	0.16
18	A"	118	112	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.753	-0.824	0.000
C2	0.361	0.633	0.000
F3	-0.392	-1.597	0.000
F4	-0.392	0.907	1.102
F5	-0.392	0.907	-1.102
H6	1.340	-1.049	-0.897
H7	1.340	-1.049	0.897
H8	1.234	1.297	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5081	1.3821	2.3497	2.3497	1.0959	1.0959	2.1744
C2	1.5081		2.3538	1.3630	1.3630	2.1433	2.1433	1.0967
F3	1.3821	2.3538		2.7360	2.7360	2.0268	2.0268	3.3197
F4	2.3497	1.3630	2.7360		2.2046	3.2905	2.6214	2.0028
F5	2.3497	1.3630	2.7360	2.2046		2.6214	3.2905	2.0028
H6	1.0959	2.1433	2.0268	3.2905	2.6214		1.7942	2.5142
H7	1.0959	2.1433	2.0268	2.6214	3.2905	1.7942		2.5142
H8	2.1744	1.0967	3.3197	2.0028	2.0028	2.5142	2.5142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.746	C1	C2	F5	109.746
C1	C2	H8	112.215	C2	C1	F3	108.977
C2	C1	H6	109.768	C2	C1	H7	109.768
F3	C1	H6	109.211	F3	C1	H7	109.211
F4	C2	F5	107.947	F4	C2	H8	108.540
F5	C2	H8	108.540	H6	C1	H7	109.886

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

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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