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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	-376.857656
Energy at 298.15K
HF Energy	-375.886676
Nuclear repulsion energy	191.083462

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	3206	3036	26.83	32.80	0.66	0.79
2	A	3175	3007	26.02	91.86	0.33	0.50
3	A	3130	2964	16.68	97.04	0.09	0.16
4	A	1546	1464	4.21	7.00	0.75	0.86
5	A	1509	1429	18.10	2.85	0.43	0.60
6	A	1458	1381	24.20	4.75	0.74	0.85
7	A	1385	1311	21.21	2.66	0.74	0.85
8	A	1305	1236	10.20	8.02	0.73	0.85
9	A	1197	1134	93.35	4.90	0.74	0.85
10	A	1176	1114	17.53	1.68	0.43	0.60
11	A	1148	1087	215.01	1.10	0.48	0.65
12	A	1122	1062	39.85	5.27	0.52	0.69
13	A	937	887	38.01	4.41	0.34	0.51
14	A	589	558	4.66	1.92	0.43	0.60
15	A	491	465	20.83	0.76	0.73	0.84
16	A	438	415	5.55	1.62	0.55	0.71
17	A	250	237	9.15	0.07	0.58	0.73
18	A	129	122	8.72	0.03	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	-0.596	-0.280
C2	0.467	0.021	0.328
F3	-1.875	0.104	0.149
F4	1.535	-0.753	-0.009
F5	0.665	1.262	-0.181
H6	-0.698	-0.534	-1.368
H7	-0.855	-1.636	0.039
H8	0.419	0.102	1.415

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5071	1.3795	2.3222	2.3472	1.0914	1.0911	2.1834
C2	1.5071		2.3502	1.3619	1.3561	2.1314	2.1390	1.0911
F3	1.3795	2.3502		3.5195	2.8107	2.0223	2.0197	2.6206
F4	2.3222	1.3619	3.5195		2.2022	2.6231	2.5476	2.0020
F5	2.3472	1.3561	2.8107	2.2022		2.5480	3.2794	1.9886
H6	1.0914	2.1314	2.0223	2.6231	2.5480		1.7931	3.0658
H7	1.0911	2.1390	2.0197	2.5476	3.2794	1.7931		2.5572
H8	2.1834	1.0911	2.6206	2.0020	1.9886	3.0658	2.5572

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

using model chemistry: MP2=FULL/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	107.972	C1	C2	F5	110.015
C1	C2	H8	113.385	C2	C1	F3	108.933
C2	C1	H6	109.173	C2	C1	H7	109.793
F3	C1	H6	109.313	F3	C1	H7	109.114
F4	C2	F5	108.236	F4	C2	H8	108.899
F5	C2	H8	108.214	H6	C1	H7	110.489

	hartrees
Energy at 0K	-376.854964
Energy at 298.15K
HF Energy	-375.883780
Nuclear repulsion energy	193.874221

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'	3147	2980	56.66	94.12	0.13	0.22
2	A'	3119	2954	11.13	75.88	0.19	0.32
3	A'	1545	1463	7.72	5.97	0.75	0.86
4	A'	1482	1404	25.14	3.03	0.35	0.52
5	A'	1458	1381	26.19	2.95	0.71	0.83
6	A'	1215	1151	115.84	4.58	0.47	0.63
7	A'	1132	1072	18.94	3.03	0.75	0.86
8	A'	904	856	38.67	6.02	0.16	0.28
9	A'	778	737	54.99	2.68	0.58	0.73
10	A'	526	498	13.05	1.67	0.75	0.86
11	A'	241	228	2.12	0.14	0.44	0.62
12	A"	3190	3021	19.62	49.39	0.75	0.86
13	A"	1451	1374	31.69	1.85	0.75	0.86
14	A"	1317	1248	16.14	13.86	0.75	0.86
15	A"	1179	1117	105.93	1.16	0.75	0.86
16	A"	986	934	68.22	3.01	0.75	0.86
17	A"	383	363	0.14	0.26	0.75	0.86
18	A"	123	117	2.21	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	-0.827	0.000
C2	0.356	0.629	0.000
F3	-0.388	-1.613	0.000
F4	-0.388	0.917	1.099
F5	-0.388	0.917	-1.099
H6	1.326	-1.047	-0.896
H7	1.326	-1.047	0.896
H8	1.234	1.282	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5062	1.3755	2.3502	2.3502	1.0922	1.0922	2.1654
C2	1.5062		2.3623	1.3578	1.3578	2.1336	2.1336	1.0937
F3	1.3755	2.3623		2.7585	2.7585	2.0148	2.0148	3.3179
F4	2.3502	1.3578	2.7585		2.1979	3.2822	2.6144	1.9923
F5	2.3502	1.3578	2.7585	2.1979		2.6144	3.2822	1.9923
H6	1.0922	2.1336	2.0148	3.2822	2.6144		1.7917	2.4967
H7	1.0922	2.1336	2.0148	2.6144	3.2822	1.7917		2.4967
H8	2.1654	1.0937	3.3179	1.9923	1.9923	2.4967	2.4967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.186	C1	C2	F5	110.186
C1	C2	H8	111.816	C2	C1	F3	110.040
C2	C1	H6	109.366	C2	C1	H7	109.366
F3	C1	H6	108.923	F3	C1	H7	108.923
F4	C2	F5	108.068	F4	C2	H8	108.239
F5	C2	H8	108.239	H6	C1	H7	110.213

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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