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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	-376.629603
Energy at 298.15K
HF Energy	-375.808003
Nuclear repulsion energy	189.849739

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	3257	3059	12.54	33.66	0.71	0.83
2	A	3220	3025	16.91	86.96	0.30	0.46
3	A	3173	2980	13.47	98.80	0.08	0.15
4	A	1547	1453	5.68	5.71	0.74	0.85
5	A	1492	1401	12.96	1.85	0.67	0.80
6	A	1425	1338	21.67	3.50	0.74	0.85
7	A	1365	1282	18.39	2.38	0.72	0.83
8	A	1284	1206	10.76	6.14	0.71	0.83
9	A	1183	1111	61.08	4.95	0.72	0.84
10	A	1158	1088	36.27	2.12	0.21	0.34
11	A	1111	1044	251.96	1.27	0.46	0.63
12	A	1087	1021	38.19	7.86	0.38	0.55
13	A	928	872	43.92	5.00	0.29	0.44
14	A	570	535	4.46	2.00	0.30	0.46
15	A	483	454	22.11	0.67	0.71	0.83
16	A	425	399	6.37	1.49	0.50	0.67
17	A	246	231	10.25	0.06	0.54	0.70
18	A	125	118	9.97	0.05	0.64	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.760	-0.603	-0.287
C2	0.461	0.021	0.336
F3	-1.885	0.100	0.151
F4	1.547	-0.756	-0.008
F5	0.663	1.274	-0.183
H6	-0.699	-0.531	-1.370
H7	-0.854	-1.639	0.030
H8	0.420	0.104	1.419

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5067	1.3972	2.3297	2.3578	1.0871	1.0871	2.1920
C2	1.5067		2.3555	1.3786	1.3712	2.1356	2.1395	1.0869
F3	1.3972	2.3555		3.5416	2.8256	2.0297	2.0251	2.6312
F4	2.3297	1.3786	3.5416		2.2207	2.6367	2.5591	2.0116
F5	2.3578	1.3712	2.8256	2.2207		2.5534	3.2907	1.9980
H6	1.0871	2.1356	2.0297	2.6367	2.5534		1.7921	3.0715
H7	1.0871	2.1395	2.0251	2.5591	3.2907	1.7921		2.5673
H8	2.1920	1.0869	2.6312	2.0116	1.9980	3.0715	2.5673

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

using model chemistry: MP2=FULL/6-31+G**

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	107.611	C1	C2	F5	109.938
C1	C2	H8	114.407	C2	C1	F3	108.357
C2	C1	H6	109.791	C2	C1	H7	110.099
F3	C1	H6	108.937	F3	C1	H7	108.564
F4	C2	F5	107.722	F4	C2	H8	108.774
F5	C2	H8	108.190	H6	C1	H7	111.033

	hartrees
Energy at 0K	-376.627131
Energy at 298.15K
HF Energy	-375.805122
Nuclear repulsion energy	192.776048

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'	3187	2994	38.44	98.67	0.13	0.24
2	A'	3160	2968	10.16	81.39	0.16	0.27
3	A'	1544	1450	6.55	5.36	0.75	0.86
4	A'	1471	1382	21.07	3.04	0.57	0.72
5	A'	1444	1356	24.70	1.95	0.75	0.86
6	A'	1199	1126	104.29	5.98	0.25	0.40
7	A'	1107	1039	22.88	3.86	0.75	0.86
8	A'	899	844	42.04	7.81	0.10	0.18
9	A'	759	713	55.36	2.50	0.53	0.69
10	A'	505	475	13.09	1.40	0.74	0.85
11	A'	238	223	1.89	0.17	0.47	0.64
12	A"	3237	3040	10.43	49.46	0.75	0.86
13	A"	1417	1331	30.16	1.52	0.75	0.86
14	A"	1300	1221	15.74	10.62	0.75	0.86
15	A"	1152	1082	113.45	1.31	0.75	0.86
16	A"	974	915	82.53	3.47	0.75	0.86
17	A"	378	355	0.30	0.22	0.75	0.86
18	A"	126	118	2.39	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.752	-0.825	0.000
C2	0.365	0.630	0.000
F3	-0.392	-1.615	0.000
F4	-0.392	0.918	1.108
F5	-0.392	0.918	-1.108
H6	1.329	-1.049	-0.895
H7	1.329	-1.049	0.895
H8	1.232	1.290	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5055	1.3907	2.3611	2.3611	1.0883	1.0883	2.1686
C2	1.5055		2.3695	1.3728	1.3728	2.1332	2.1332	1.0896
F3	1.3907	2.3695		2.7649	2.7649	2.0211	2.0211	3.3284
F4	2.3611	1.3728	2.7649		2.2166	3.2933	2.6227	2.0012
F5	2.3611	1.3728	2.7649	2.2166		2.6227	3.2933	2.0012
H6	1.0883	2.1332	2.0211	3.2933	2.6227		1.7898	2.5064
H7	1.0883	2.1332	2.0211	2.6227	3.2933	1.7898		2.5064
H8	2.1686	1.0896	3.3284	2.0012	2.0012	2.5064	2.5064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.148	C1	C2	F5	110.148
C1	C2	H8	112.378	C2	C1	F3	109.733
C2	C1	H6	109.607	C2	C1	H7	109.607
F3	C1	H6	108.617	F3	C1	H7	108.617
F4	C2	F5	107.674	F4	C2	H8	108.174
F5	C2	H8	108.174	H6	C1	H7	110.636

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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