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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	-376.590463
Energy at 298.15K
HF Energy	-375.789226
Nuclear repulsion energy	190.789880

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	3240	3028	27.64	36.00	0.72	0.84
2	A	3197	2988	31.81	81.49	0.31	0.48
3	A	3163	2955	16.75	88.78	0.09	0.17
4	A	1568	1465	3.17	8.77	0.74	0.85
5	A	1519	1419	16.28	2.50	0.62	0.77
6	A	1466	1370	27.81	4.60	0.74	0.85
7	A	1391	1300	28.21	3.06	0.74	0.85
8	A	1299	1214	9.72	8.98	0.73	0.84
9	A	1206	1127	90.10	5.22	0.74	0.85
10	A	1184	1106	19.73	2.20	0.48	0.64
11	A	1161	1084	176.57	1.54	0.41	0.58
12	A	1132	1058	31.38	6.14	0.47	0.64
13	A	946	884	32.96	5.18	0.32	0.49
14	A	579	541	4.55	1.76	0.39	0.56
15	A	490	457	18.94	0.73	0.72	0.84
16	A	431	403	6.06	1.41	0.53	0.70
17	A	242	227	8.44	0.04	0.53	0.70
18	A	129	120	7.34	0.01	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.755	-0.613	-0.273
C2	0.466	0.022	0.334
F3	-1.871	0.096	0.143
F4	1.550	-0.739	-0.014
F5	0.636	1.272	-0.182
H6	-0.674	-0.570	-1.357
H7	-0.837	-1.647	0.055
H8	0.417	0.099	1.418

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5045	1.3860	2.3233	2.3451	1.0880	1.0879	2.1782
C2	1.5045		2.3463	1.3695	1.3635	2.1239	2.1358	1.0883
F3	1.3860	2.3463		3.5252	2.7889	2.0313	2.0285	2.6202
F4	2.3233	1.3695	3.5252		2.2160	2.6041	2.5549	2.0093
F5	2.3451	1.3635	2.7889	2.2160		2.5479	3.2788	1.9966
H6	1.0880	2.1239	2.0313	2.6041	2.5479		1.7836	3.0568
H7	1.0879	2.1358	2.0285	2.5549	3.2788	1.7836		2.5462
H8	2.1782	1.0883	2.6202	2.0093	1.9966	3.0568	2.5462

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

using model chemistry: MP2=FULL/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	107.789	C1	C2	F5	109.609
C1	C2	H8	113.320	C2	C1	F3	108.463
C2	C1	H6	108.958	C2	C1	H7	109.913
F3	C1	H6	109.798	F3	C1	H7	109.573
F4	C2	F5	108.352	F4	C2	H8	109.140
F5	C2	H8	108.521	H6	C1	H7	110.109

	hartrees
Energy at 0K	-376.587963
Energy at 298.15K
HF Energy	-375.786197
Nuclear repulsion energy	193.843507

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'	3168	2961	63.20	94.64	0.09	0.17
2	A'	3149	2943	8.19	63.37	0.29	0.44
3	A'	1565	1462	4.30	7.58	0.74	0.85
4	A'	1495	1397	28.04	2.95	0.54	0.70
5	A'	1473	1376	28.82	3.40	0.72	0.84
6	A'	1219	1139	99.75	5.91	0.44	0.61
7	A'	1137	1063	12.55	2.95	0.75	0.86
8	A'	919	859	36.98	7.06	0.16	0.27
9	A'	775	724	49.23	2.69	0.53	0.70
10	A'	512	478	12.21	1.49	0.75	0.86
11	A'	236	221	1.87	0.10	0.39	0.56
12	A"	3222	3011	23.18	48.83	0.75	0.86
13	A"	1461	1365	37.78	1.87	0.75	0.86
14	A"	1315	1229	14.64	15.46	0.75	0.86
15	A"	1191	1113	87.60	0.98	0.75	0.86
16	A"	1002	937	59.26	3.77	0.75	0.86
17	A"	381	356	0.12	0.15	0.75	0.86
18	A"	120	112	1.99	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.752	-0.820	0.000
C2	0.361	0.632	0.000
F3	-0.392	-1.595	0.000
F4	-0.392	0.904	1.105
F5	-0.392	0.904	-1.105
H6	1.339	-1.040	-0.891
H7	1.339	-1.040	0.891
H8	1.231	1.290	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5034	1.3823	2.3462	2.3462	1.0890	1.0890	2.1642
C2	1.5034		2.3512	1.3651	1.3651	2.1312	2.1312	1.0908
F3	1.3823	2.3512		2.7332	2.7332	2.0246	2.0246	3.3111
F4	2.3462	1.3651	2.7332		2.2102	3.2801	2.6117	2.0011
F5	2.3462	1.3651	2.7332	2.2102		2.6117	3.2801	2.0011
H6	1.0890	2.1312	2.0246	3.2801	2.6117		1.7817	2.4969
H7	1.0890	2.1312	2.0246	2.6117	3.2801	1.7817		2.4969
H8	2.1642	1.0908	3.3111	2.0011	2.0011	2.4969	2.4969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.657	C1	C2	F5	109.657
C1	C2	H8	112.090	C2	C1	F3	109.057
C2	C1	H6	109.551	C2	C1	H7	109.551
F3	C1	H6	109.442	F3	C1	H7	109.442
F4	C2	F5	108.097	F4	C2	H8	108.624
F5	C2	H8	108.624	H6	C1	H7	109.781

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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