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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	-376.573328
Energy at 298.15K
HF Energy	-375.788978
Nuclear repulsion energy	190.574079

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	3237	3031	28.00	35.91	0.72	0.84
2	A	3195	2992	31.53	82.11	0.31	0.48
3	A	3160	2959	16.78	89.08	0.09	0.17
4	A	1566	1466	3.11	8.81	0.74	0.85
5	A	1516	1420	16.17	2.51	0.62	0.77
6	A	1464	1371	27.85	4.61	0.74	0.85
7	A	1388	1300	28.28	3.05	0.74	0.85
8	A	1296	1214	9.75	9.03	0.73	0.84
9	A	1204	1127	89.51	5.27	0.74	0.85
10	A	1182	1107	18.75	2.18	0.46	0.63
11	A	1158	1085	177.32	1.61	0.42	0.59
12	A	1130	1058	32.32	6.16	0.47	0.64
13	A	944	884	33.25	5.23	0.32	0.49
14	A	578	541	4.59	1.77	0.38	0.55
15	A	489	458	19.01	0.75	0.72	0.84
16	A	430	402	6.06	1.42	0.53	0.70
17	A	242	227	8.46	0.04	0.53	0.70
18	A	128	120	7.34	0.01	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.756	-0.614	-0.274
C2	0.466	0.022	0.334
F3	-1.873	0.097	0.143
F4	1.551	-0.740	-0.014
F5	0.637	1.274	-0.182
H6	-0.676	-0.571	-1.359
H7	-0.839	-1.648	0.056
H8	0.418	0.100	1.420

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5063	1.3876	2.3259	2.3482	1.0891	1.0890	2.1808
C2	1.5063		2.3488	1.3710	1.3651	2.1267	2.1382	1.0894
F3	1.3876	2.3488		3.5291	2.7922	2.0334	2.0304	2.6234
F4	2.3259	1.3710	3.5291		2.2182	2.6073	2.5580	2.0113
F5	2.3482	1.3651	2.7922	2.2182		2.5519	3.2827	1.9986
H6	1.0891	2.1267	2.0334	2.6073	2.5519		1.7854	3.0606
H7	1.0890	2.1382	2.0304	2.5580	3.2827	1.7854		2.5489
H8	2.1808	1.0894	2.6234	2.0113	1.9986	3.0606	2.5489

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

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

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	107.779	C1	C2	F5	109.632
C1	C2	H8	113.344	C2	C1	F3	108.446
C2	C1	H6	108.998	C2	C1	H7	109.911
F3	C1	H6	109.786	F3	C1	H7	109.552
F4	C2	F5	108.334	F4	C2	H8	109.127
F5	C2	H8	108.512	H6	C1	H7	110.121

	hartrees
Energy at 0K	-376.570781
Energy at 298.15K
HF Energy	-375.785944
Nuclear repulsion energy	193.590300

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'	3166	2965	63.10	94.80	0.09	0.17
2	A'	3147	2947	8.30	63.85	0.28	0.44
3	A'	1563	1463	4.23	7.61	0.74	0.85
4	A'	1493	1398	27.77	2.97	0.54	0.70
5	A'	1471	1377	29.27	3.43	0.72	0.84
6	A'	1217	1140	99.48	5.94	0.44	0.61
7	A'	1135	1063	12.60	2.96	0.75	0.86
8	A'	917	859	37.29	7.12	0.16	0.27
9	A'	774	725	49.39	2.72	0.53	0.69
10	A'	510	478	12.25	1.50	0.75	0.86
11	A'	236	221	1.87	0.11	0.40	0.57
12	A"	3219	3014	23.33	49.09	0.75	0.86
13	A"	1458	1365	37.77	1.88	0.75	0.86
14	A"	1312	1228	14.66	15.52	0.75	0.86
15	A"	1189	1114	87.00	0.98	0.75	0.86
16	A"	1001	937	59.91	3.82	0.75	0.86
17	A"	380	355	0.12	0.15	0.75	0.86
18	A"	118	111	1.99	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.753	-0.821	0.000
C2	0.362	0.632	0.000
F3	-0.393	-1.599	0.000
F4	-0.393	0.906	1.106
F5	-0.393	0.906	-1.106
H6	1.340	-1.041	-0.892
H7	1.340	-1.041	0.892
H8	1.232	1.291	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5052	1.3840	2.3495	2.3495	1.0901	1.0901	2.1663
C2	1.5052		2.3548	1.3667	1.3667	2.1335	2.1335	1.0919
F3	1.3840	2.3548		2.7383	2.7383	2.0265	2.0265	3.3152
F4	2.3495	1.3667	2.7383		2.2125	3.2841	2.6152	2.0030
F5	2.3495	1.3667	2.7383	2.2125		2.6152	3.2841	2.0030
H6	1.0901	2.1335	2.0265	3.2841	2.6152		1.7836	2.4992
H7	1.0901	2.1335	2.0265	2.6152	3.2841	1.7836		2.4992
H8	2.1663	1.0919	3.3152	2.0030	2.0030	2.4992	2.4992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.695	C1	C2	F5	109.695
C1	C2	H8	112.069	C2	C1	F3	109.114
C2	C1	H6	109.543	C2	C1	H7	109.543
F3	C1	H6	109.419	F3	C1	H7	109.419
F4	C2	F5	108.086	F4	C2	H8	108.601
F5	C2	H8	108.601	H6	C1	H7	109.788

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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