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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	-376.787962
Energy at 298.15K
HF Energy	-375.886511
Nuclear repulsion energy	190.904008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3020	36.44
2	A	3132	2998	21.52
3	A	3087	2956	18.62
4	A	1536	1471	3.79
5	A	1506	1442	17.55
6	A	1452	1390	27.41
7	A	1378	1319	23.70
8	A	1296	1241	12.04
9	A	1198	1147	102.41
10	A	1172	1122	27.31
11	A	1154	1104	179.93
12	A	1122	1074	54.47
13	A	934	894	36.01
14	A	590	565	5.00
15	A	489	468	21.47
16	A	437	419	5.67
17	A	250	239	9.25
18	A	126	120	8.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.594	-0.282
C2	0.469	0.021	0.329
F3	-1.877	0.108	0.150
F4	1.534	-0.756	-0.009
F5	0.672	1.260	-0.182
H6	-0.706	-0.532	-1.373
H7	-0.863	-1.638	0.037
H8	0.419	0.103	1.419

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5124	1.3794	2.3266	2.3518	1.0949	1.0947	2.1894
C2	1.5124		2.3536	1.3611	1.3555	2.1398	2.1467	1.0943
F3	1.3794	2.3536		3.5220	2.8166	2.0249	2.0219	2.6231
F4	2.3266	1.3611	3.5220		2.1996	2.6319	2.5540	2.0042
F5	2.3518	1.3555	2.8166	2.1996		2.5547	3.2863	1.9915
H6	1.0949	2.1398	2.0249	2.6319	2.5547		1.7985	3.0758
H7	1.0947	2.1467	2.0219	2.5540	3.2863	1.7985		2.5654
H8	2.1894	1.0943	2.6231	2.0042	1.9915	3.0758	2.5654

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

using model chemistry: QCISD/6-311G*

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	108.013	C1	C2	F5	110.055
C1	C2	H8	113.290	C2	C1	F3	108.875
C2	C1	H6	109.270	C2	C1	H7	109.820
F3	C1	H6	109.311	F3	C1	H7	109.084
F4	C2	F5	108.131	F4	C2	H8	108.940
F5	C2	H8	108.288	H6	C1	H7	110.455

	hartrees
Energy at 0K	-376.785261
Energy at 298.15K
HF Energy	-375.883623
Nuclear repulsion energy	193.702257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2973	58.41
2	A'	3077	2945	12.01
3	A'	1535	1470	7.41
4	A'	1478	1415	27.53
5	A'	1452	1390	25.49
6	A'	1216	1165	115.79
7	A'	1133	1084	19.34
8	A'	899	861	38.77
9	A'	776	743	55.67
10	A'	527	505	13.87
11	A'	241	231	2.23
12	A"	3137	3004	23.82
13	A"	1446	1385	35.68
14	A"	1310	1254	18.51
15	A"	1186	1135	104.88
16	A"	987	945	62.15
17	A"	380	364	0.11
18	A"	120	115	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.742	-0.831	0.000
C2	0.356	0.631	0.000
F3	-0.388	-1.615	0.000
F4	-0.388	0.920	1.098
F5	-0.388	0.920	-1.098
H6	1.328	-1.053	-0.899
H7	1.328	-1.053	0.899
H8	1.237	1.284	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5118	1.3753	2.3547	2.3547	1.0958	1.0958	2.1721
C2	1.5118		2.3661	1.3569	1.3569	2.1420	2.1420	1.0969
F3	1.3753	2.3661		2.7622	2.7622	2.0170	2.0170	3.3237
F4	2.3547	1.3569	2.7622		2.1950	3.2894	2.6220	1.9946
F5	2.3547	1.3569	2.7622	2.1950		2.6220	3.2894	1.9946
H6	1.0958	2.1420	2.0170	3.2894	2.6220		1.7973	2.5055
H7	1.0958	2.1420	2.0170	2.6220	3.2894	1.7973		2.5055
H8	2.1721	1.0969	3.3237	1.9946	1.9946	2.5055	2.5055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.218	C1	C2	F5	110.218
C1	C2	H8	111.755	C2	C1	F3	109.988
C2	C1	H6	109.427	C2	C1	H7	109.427
F3	C1	H6	108.897	F3	C1	H7	108.897
F4	C2	F5	107.969	F4	C2	H8	108.286
F5	C2	H8	108.286	H6	C1	H7	110.192

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

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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