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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	-376.787165
Energy at 298.15K
HF Energy	-375.892164
Nuclear repulsion energy	190.962148

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	3198	3039	26.34	33.10	0.66	0.80
2	A	3166	3009	26.72	92.93	0.32	0.49
3	A	3123	2968	16.72	101.48	0.08	0.15
4	A	1526	1450	2.28	6.76	0.75	0.85
5	A	1501	1426	19.79	2.87	0.41	0.59
6	A	1451	1379	23.98	4.32	0.74	0.85
7	A	1379	1311	25.25	2.48	0.75	0.86
8	A	1299	1234	10.72	7.60	0.73	0.84
9	A	1196	1136	94.68	4.71	0.74	0.85
10	A	1170	1112	18.83	1.98	0.49	0.66
11	A	1148	1091	209.43	0.89	0.41	0.58
12	A	1124	1068	35.58	5.24	0.50	0.67
13	A	934	887	38.03	4.32	0.33	0.50
14	A	588	558	4.76	1.94	0.42	0.59
15	A	487	463	20.12	0.76	0.73	0.84
16	A	436	414	5.61	1.59	0.54	0.70
17	A	248	236	8.69	0.07	0.58	0.73
18	A	128	121	8.32	0.03	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.769	-0.596	-0.281
C2	0.468	0.021	0.328
F3	-1.876	0.105	0.149
F4	1.535	-0.754	-0.009
F5	0.667	1.263	-0.181
H6	-0.698	-0.535	-1.369
H7	-0.851	-1.636	0.040
H8	0.416	0.100	1.416

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5103	1.3791	2.3254	2.3503	1.0919	1.0917	2.1829
C2	1.5103		2.3525	1.3621	1.3566	2.1329	2.1377	1.0912
F3	1.3791	2.3525		3.5217	2.8138	2.0254	2.0227	2.6186
F4	2.3254	1.3621	3.5217		2.2029	2.6236	2.5448	2.0036
F5	2.3503	1.3566	2.8138	2.2029		2.5506	3.2796	1.9907
H6	1.0919	2.1329	2.0254	2.6236	2.5506		1.7944	3.0654
H7	1.0917	2.1377	2.0227	2.5448	3.2796	1.7944		2.5519
H8	2.1829	1.0912	2.6186	2.0036	1.9907	3.0654	2.5519

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

using model chemistry: MP2/6-311G**

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	108.001	C1	C2	F5	110.020
C1	C2	H8	113.103	C2	C1	F3	108.929
C2	C1	H6	109.041	C2	C1	H7	109.432
F3	C1	H6	109.550	F3	C1	H7	109.345
F4	C2	F5	108.246	F4	C2	H8	109.017
F5	C2	H8	108.345	H6	C1	H7	110.520

	hartrees
Energy at 0K	-376.784547
Energy at 298.15K
HF Energy	-375.889267
Nuclear repulsion energy	193.736620

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'	3138	2982	57.90	99.56	0.11	0.20
2	A'	3111	2956	9.91	76.13	0.20	0.33
3	A'	1524	1448	7.58	5.37	0.75	0.86
4	A'	1478	1404	29.33	2.75	0.28	0.44
5	A'	1446	1374	25.53	3.20	0.72	0.84
6	A'	1215	1155	114.19	4.55	0.47	0.64
7	A'	1133	1076	18.28	2.89	0.75	0.86
8	A'	902	857	38.97	6.04	0.15	0.26
9	A'	775	736	53.31	2.67	0.57	0.73
10	A'	525	499	13.00	1.63	0.75	0.86
11	A'	239	227	2.19	0.15	0.45	0.62
12	A"	3181	3023	19.76	49.06	0.75	0.86
13	A"	1444	1372	32.36	1.96	0.75	0.86
14	A"	1316	1251	16.48	12.82	0.75	0.86
15	A"	1177	1118	105.81	1.26	0.75	0.86
16	A"	980	931	65.16	2.90	0.75	0.86
17	A"	378	359	0.08	0.25	0.75	0.86
18	A"	122	116	2.06	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	-0.829	0.000
C2	0.356	0.630	0.000
F3	-0.388	-1.616	0.000
F4	-0.388	0.919	1.099
F5	-0.388	0.919	-1.099
H6	1.327	-1.043	-0.897
H7	1.327	-1.043	0.897
H8	1.239	1.276	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5094	1.3750	2.3532	2.3532	1.0929	1.0929	2.1638
C2	1.5094		2.3659	1.3580	1.3580	2.1325	2.1325	1.0940
F3	1.3750	2.3659		2.7628	2.7628	2.0185	2.0185	3.3180
F4	2.3532	1.3580	2.7628		2.1977	3.2824	2.6141	1.9954
F5	2.3532	1.3580	2.7628	2.1977		2.6141	3.2824	1.9954
H6	1.0929	2.1325	2.0185	3.2824	2.6141		1.7932	2.4880
H7	1.0929	2.1325	2.0185	2.6141	3.2824	1.7932		2.4880
H8	2.1638	1.0940	3.3180	1.9954	1.9954	2.4880	2.4880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.190	C1	C2	F5	110.190
C1	C2	H8	111.437	C2	C1	F3	110.134
C2	C1	H6	109.013	C2	C1	H7	109.013
F3	C1	H6	109.214	F3	C1	H7	109.214
F4	C2	F5	108.028	F4	C2	H8	108.451
F5	C2	H8	108.451	H6	C1	H7	110.244

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

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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