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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	-377.089075
Energy at 298.15K
HF Energy	-375.936788
Nuclear repulsion energy	191.941192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3195	3033	20.01	28.91	0.58	0.73
2	A	3166	3006	19.58	85.78	0.33	0.50
3	A	3136	2977	14.28	111.37	0.07	0.13
4	A	1532	1454	4.90	4.76	0.74	0.85
5	A	1495	1419	16.48	2.22	0.35	0.52
6	A	1438	1365	17.37	2.89	0.73	0.85
7	A	1378	1308	14.00	1.73	0.75	0.86
8	A	1301	1235	11.75	4.96	0.72	0.83
9	A	1201	1140	85.84	3.96	0.72	0.84
10	A	1168	1109	19.80	1.72	0.42	0.59
11	A	1152	1093	226.32	0.43	0.38	0.55
12	A	1126	1069	24.56	5.18	0.46	0.63
13	A	935	888	32.57	3.78	0.29	0.45
14	A	590	560	3.99	1.76	0.34	0.51
15	A	487	463	18.10	0.63	0.72	0.84
16	A	437	415	5.40	1.28	0.50	0.67
17	A	246	233	8.05	0.06	0.60	0.75
18	A	132	125	7.90	0.03	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.762	-0.595	-0.276
C2	0.465	0.021	0.328
F3	-1.867	0.103	0.145
F4	1.530	-0.748	-0.011
F5	0.660	1.257	-0.180
H6	-0.688	-0.542	-1.356
H7	-0.845	-1.626	0.046
H8	0.413	0.099	1.407

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.4999	1.3736	2.3124	2.3375	1.0838	1.0835	2.1675
C2	1.4999		2.3406	1.3565	1.3514	2.1174	2.1229	1.0831
F3	1.3736	2.3406		3.5056	2.7971	2.0152	2.0117	2.6064
F4	2.3124	1.3565	3.5056		2.1923	2.6024	2.5327	1.9939
F5	2.3375	1.3514	2.7971	2.1923		2.5377	3.2606	1.9802
H6	1.0838	2.1174	2.0152	2.6024	2.5377		1.7795	3.0433
H7	1.0835	2.1229	2.0117	2.5327	3.2606	1.7795		2.5324
H8	2.1675	1.0831	2.6064	1.9939	1.9802	3.0433	2.5324

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

using model chemistry: MP2=FULL/cc-pVTZ

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	107.999	C1	C2	F5	110.019
C1	C2	H8	113.110	C2	C1	F3	109.003
C2	C1	H6	109.010	C2	C1	H7	109.461
F3	C1	H6	109.614	F3	C1	H7	109.350
F4	C2	F5	108.117	F4	C2	H8	109.120
F5	C2	H8	108.360	H6	C1	H7	110.381

	hartrees
Energy at 0K	-377.086968
Energy at 298.15K
HF Energy	-375.934453
Nuclear repulsion energy	194.683878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3143	2984	51.92	115.42	0.07	0.12
2	A'	3125	2967	4.34	66.04	0.25	0.40
3	A'	1527	1450	7.49	4.21	0.75	0.85
4	A'	1473	1398	26.28	2.85	0.27	0.42
5	A'	1450	1376	15.91	1.62	0.70	0.82
6	A'	1224	1162	111.19	3.74	0.37	0.54
7	A'	1138	1081	21.78	2.81	0.75	0.86
8	A'	904	858	32.88	5.68	0.13	0.23
9	A'	778	739	49.16	2.30	0.53	0.69
10	A'	528	502	11.95	1.25	0.74	0.85
11	A'	240	228	1.75	0.16	0.46	0.63
12	A"	3179	3018	13.26	46.01	0.75	0.86
13	A"	1432	1360	24.43	1.20	0.75	0.86
14	A"	1319	1252	18.96	8.72	0.75	0.86
15	A"	1175	1116	109.86	1.21	0.75	0.86
16	A"	982	932	58.36	2.25	0.75	0.86
17	A"	379	360	0.21	0.21	0.75	0.86
18	A"	128	122	1.89	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	-0.825	0.000
C2	0.355	0.625	0.000
F3	-0.386	-1.609	0.000
F4	-0.386	0.916	1.094
F5	-0.386	0.916	-1.094
H6	1.321	-1.036	-0.889
H7	1.321	-1.036	0.889
H8	1.233	1.263	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.4990	1.3692	2.3418	2.3418	1.0847	1.0847	2.1461
C2	1.4990		2.3538	1.3527	1.3527	2.1171	2.1171	1.0855
F3	1.3692	2.3538		2.7511	2.7511	2.0080	2.0080	3.2971
F4	2.3418	1.3527	2.7511		2.1872	3.2639	2.6010	1.9849
F5	2.3418	1.3527	2.7511	2.1872		2.6010	3.2639	1.9849
H6	1.0847	2.1171	2.0080	3.2639	2.6010		1.7775	2.4665
H7	1.0847	2.1171	2.0080	2.6010	3.2639	1.7775		2.4665
H8	2.1461	1.0855	3.2971	1.9849	1.9849	2.4665	2.4665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.301	C1	C2	F5	110.301
C1	C2	H8	111.268	C2	C1	F3	110.217
C2	C1	H6	108.999	C2	C1	H7	108.999
F3	C1	H6	109.285	F3	C1	H7	109.285
F4	C2	F5	107.887	F4	C2	H8	108.495
F5	C2	H8	108.495	H6	C1	H7	110.046

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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