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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	-377.216610
Energy at 298.15K
HF Energy	-376.956347
Nuclear repulsion energy	190.673072

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	3176	3176	33.79	36.39	0.70	0.83
2	A	3140	3140	31.22	89.93	0.33	0.50
3	A	3110	3110	18.67	95.82	0.09	0.16
4	A	1542	1542	2.83	9.22	0.73	0.85
5	A	1495	1495	14.37	2.88	0.66	0.79
6	A	1448	1448	27.36	4.99	0.74	0.85
7	A	1375	1375	26.69	3.23	0.75	0.86
8	A	1285	1285	10.04	9.28	0.73	0.84
9	A	1186	1186	93.76	4.91	0.69	0.82
10	A	1166	1166	8.19	2.59	0.51	0.68
11	A	1145	1145	198.76	1.37	0.44	0.61
12	A	1118	1118	30.40	6.08	0.49	0.66
13	A	932	932	31.97	5.38	0.34	0.50
14	A	576	576	4.18	1.82	0.39	0.57
15	A	484	484	18.19	0.76	0.72	0.84
16	A	427	427	5.62	1.50	0.53	0.69
17	A	240	240	7.95	0.05	0.54	0.70
18	A	123	123	7.01	0.01	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.763	-0.607	-0.274
C2	0.468	0.022	0.332
F3	-1.875	0.101	0.144
F4	1.545	-0.746	-0.013
F5	0.650	1.270	-0.182
H6	-0.685	-0.564	-1.362
H7	-0.845	-1.645	0.052
H8	0.418	0.100	1.420

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5095	1.3831	2.3270	2.3503	1.0913	1.0911	2.1825
C2	1.5095		2.3523	1.3674	1.3615	2.1316	2.1405	1.0915
F3	1.3831	2.3523		3.5273	2.8015	2.0315	2.0287	2.6240
F4	2.3270	1.3674	3.5273		2.2125	2.6130	2.5544	2.0099
F5	2.3503	1.3615	2.8015	2.2125		2.5563	3.2836	1.9970
H6	1.0913	2.1316	2.0315	2.6130	2.5563		1.7867	3.0652
H7	1.0911	2.1405	2.0287	2.5544	3.2836	1.7867		2.5516
H8	2.1825	1.0915	2.6240	2.0099	1.9970	3.0652	2.5516

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

using model chemistry: B2PLYP=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	107.867	C1	C2	F5	109.790
C1	C2	H8	113.105	C2	C1	F3	108.744
C2	C1	H6	109.028	C2	C1	H7	109.746
F3	C1	H6	109.807	F3	C1	H7	109.589
F4	C2	F5	108.343	F4	C2	H8	109.136
F5	C2	H8	108.497	H6	C1	H7	109.906

	hartrees
Energy at 0K	-377.214090
Energy at 298.15K
HF Energy	-376.953703
Nuclear repulsion energy	193.616347

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'	3112	3112	67.88	107.04	0.07	0.13
2	A'	3095	3095	7.59	61.66	0.37	0.54
3	A'	1539	1539	4.40	8.09	0.74	0.85
4	A'	1473	1473	20.82	2.71	0.55	0.71
5	A'	1452	1452	33.31	4.42	0.70	0.82
6	A'	1204	1204	109.22	5.49	0.42	0.59
7	A'	1125	1125	15.35	3.07	0.75	0.86
8	A'	900	900	34.78	7.23	0.18	0.30
9	A'	770	770	48.11	2.87	0.53	0.69
10	A'	510	510	11.67	1.53	0.75	0.86
11	A'	232	232	1.79	0.11	0.40	0.57
12	A"	3157	3157	26.92	53.11	0.75	0.86
13	A"	1441	1441	36.19	2.00	0.75	0.86
14	A"	1301	1301	14.02	16.02	0.75	0.86
15	A"	1175	1175	89.82	0.97	0.75	0.86
16	A"	988	988	61.93	3.97	0.75	0.86
17	A"	375	375	0.13	0.16	0.75	0.86
18	A"	112	112	1.90	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	-0.826	0.000
C2	0.359	0.632	0.000
F3	-0.391	-1.605	0.000
F4	-0.391	0.912	1.103
F5	-0.391	0.912	-1.103
H6	1.338	-1.044	-0.892
H7	1.338	-1.044	0.892
H8	1.238	1.285	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5086	1.3792	2.3516	2.3516	1.0923	1.0923	2.1666
C2	1.5086		2.3600	1.3630	1.3630	2.1362	2.1362	1.0941
F3	1.3792	2.3600		2.7482	2.7482	2.0249	2.0249	3.3172
F4	2.3516	1.3630	2.7482		2.2064	3.2856	2.6186	2.0019
F5	2.3516	1.3630	2.7482	2.2064		2.6186	3.2856	2.0019
H6	1.0923	2.1362	2.0249	3.2856	2.6186		1.7846	2.4956
H7	1.0923	2.1362	2.0249	2.6186	3.2856	1.7846		2.4956
H8	2.1666	1.0941	3.3172	2.0019	2.0019	2.4956	2.4956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.851	C1	C2	F5	109.851
C1	C2	H8	111.717	C2	C1	F3	109.533
C2	C1	H6	109.393	C2	C1	H7	109.393
F3	C1	H6	109.480	F3	C1	H7	109.480
F4	C2	F5	108.075	F4	C2	H8	108.631
F5	C2	H8	108.631	H6	C1	H7	109.549

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

using model chemistry: B2PLYP=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)