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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	-371.763970
Energy at 298.15K
HF Energy	-371.708053
Nuclear repulsion energy	183.352773

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	3398	3398	7.07	28.88	0.75	0.86
2	A	3290	3290	7.39	36.06	0.15	0.25
3	A	3230	3230	22.05	40.13	0.35	0.52
4	A	1666	1666	0.18	11.65	0.75	0.85
5	A	1529	1529	1.44	4.30	0.67	0.80
6	A	1497	1497	37.25	6.05	0.75	0.85
7	A	1407	1407	38.31	3.91	0.74	0.85
8	A	1322	1322	8.50	8.01	0.74	0.85
9	A	1247	1247	22.57	4.77	0.75	0.86
10	A	1231	1231	14.70	2.79	0.65	0.79
11	A	1192	1192	16.52	5.76	0.65	0.78
12	A	1102	1102	8.94	5.37	0.39	0.56
13	A	936	936	2.16	6.83	0.33	0.50
14	A	561	561	3.32	1.88	0.42	0.59
15	A	431	431	7.28	0.59	0.73	0.85
16	A	396	396	1.79	2.19	0.58	0.73
17	A	238	238	2.16	0.15	0.61	0.76
18	A	50	50	2.42	0.06	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.863	-0.508	-0.362
C2	0.496	0.018	0.315
F3	-1.983	0.115	0.209
F4	1.543	-0.867	0.027
F5	0.837	1.283	-0.177
H6	-0.812	-0.306	-1.458
H7	-0.907	-1.613	-0.215
H8	0.343	0.078	1.433

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6070	1.4030	2.4639	2.4763	1.1151	1.1157	2.2404
C2	1.6070		2.4831	1.4012	1.3993	2.2271	2.2162	1.1299
F3	1.4030	2.4831		3.6649	3.0768	2.0794	2.0793	2.6285
F4	2.4639	1.4012	3.6649		2.2717	2.8405	2.5731	2.0762
F5	2.4763	1.3993	3.0768	2.2717		2.6240	3.3810	2.0714
H6	1.1151	2.2271	2.0794	2.8405	2.6240		1.8059	3.1366
H7	1.1157	2.2162	2.0793	2.5731	3.3810	1.8059		2.6716
H8	2.2404	1.1299	2.6285	2.0762	2.0714	3.1366	2.6716

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

using model chemistry: B2PLYP=FULL/STO-3G

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	109.791	C1	C2	F5	110.724
C1	C2	H8	108.631	C2	C1	F3	110.985
C2	C1	H6	108.446	C2	C1	H7	107.596
F3	C1	H6	110.820	F3	C1	H7	110.773
F4	C2	F5	108.422	F4	C2	H8	109.762
F5	C2	H8	109.503	H6	C1	H7	108.101

	hartrees
Energy at 0K	-371.763248
Energy at 298.15K
HF Energy	-371.707314
Nuclear repulsion energy	186.065054

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'	3287	3287	8.72	39.98	0.13	0.23
2	A'	3217	3217	24.13	39.88	0.39	0.56
3	A'	1666	1666	0.98	11.41	0.75	0.86
4	A'	1521	1521	21.75	4.51	0.75	0.86
5	A'	1438	1438	19.68	4.34	0.75	0.86
6	A'	1243	1243	20.89	4.72	0.68	0.81
7	A'	1193	1193	8.32	2.99	0.70	0.82
8	A'	885	885	4.76	9.29	0.20	0.34
9	A'	732	732	14.40	2.97	0.60	0.75
10	A'	475	475	7.17	1.89	0.74	0.85
11	A'	209	209	0.58	0.35	0.58	0.73
12	A"	3393	3393	7.14	31.98	0.75	0.86
13	A"	1500	1500	44.18	1.15	0.75	0.86
14	A"	1336	1336	4.71	17.12	0.75	0.86
15	A"	1244	1244	14.44	1.20	0.75	0.86
16	A"	1006	1006	5.62	4.07	0.75	0.86
17	A"	330	330	0.00	0.39	0.75	0.86
18	A"	65	65	0.73	0.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.895	0.000
C2	0.358	0.663	0.000
F3	-0.395	-1.716	0.000
F4	-0.395	0.986	1.136
F5	-0.395	0.986	-1.136
H6	1.370	-1.089	-0.902
H7	1.370	-1.089	0.902
H8	1.318	1.259	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6051	1.4030	2.4751	2.4751	1.1156	1.1156	2.2301
C2	1.6051		2.4945	1.4003	1.4003	2.2156	2.2156	1.1306
F3	1.4030	2.4945		2.9310	2.9310	2.0786	2.0786	3.4329
F4	2.4751	1.4003	2.9310		2.2713	3.4026	2.7346	2.0733
F5	2.4751	1.4003	2.9310	2.2713		2.7346	3.4026	2.0733
H6	1.1156	2.2156	2.0786	3.4026	2.7346		1.8048	2.5167
H7	1.1156	2.2156	2.0786	2.7346	3.4026	1.8048		2.5167
H8	2.2301	1.1306	3.4329	2.0733	2.0733	2.5167	2.5167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.701	C1	C2	F5	110.701
C1	C2	H8	107.950	C2	C1	F3	111.877
C2	C1	H6	107.687	C2	C1	H7	107.687
F3	C1	H6	110.727	F3	C1	H7	110.727
F4	C2	F5	108.387	F4	C2	H8	109.545
F5	C2	H8	109.545	H6	C1	H7	107.976

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

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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