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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	-377.484854
Energy at 298.15K
HF Energy	-377.104325
Nuclear repulsion energy	190.969113

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	3154	3154	16.32	31.42	0.67	0.80
2	A	3118	3118	18.68	87.05	0.28	0.44
3	A	3088	3088	15.22	116.98	0.06	0.11
4	A	1512	1512	5.90	3.69	0.75	0.86
5	A	1463	1463	11.50	1.38	0.49	0.66
6	A	1409	1409	14.40	2.25	0.74	0.85
7	A	1355	1355	11.37	1.40	0.75	0.86
8	A	1278	1278	12.05	3.62	0.67	0.80
9	A	1164	1164	85.38	4.09	0.54	0.70
10	A	1146	1146	5.92	1.83	0.28	0.44
11	A	1106	1106	270.82	0.41	0.51	0.67
12	A	1085	1085	26.36	6.97	0.39	0.56
13	A	915	915	37.80	4.48	0.24	0.39
14	A	579	579	3.59	2.00	0.24	0.38
15	A	481	481	19.53	0.55	0.73	0.84
16	A	428	428	5.07	1.35	0.42	0.59
17	A	245	245	8.39	0.07	0.53	0.69
18	A	119	119	8.58	0.05	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.589	-0.286
C2	0.465	0.020	0.328
F3	-1.879	0.110	0.153
F4	1.531	-0.761	-0.006
F5	0.683	1.257	-0.182
H6	-0.715	-0.522	-1.370
H7	-0.865	-1.627	0.027
H8	0.416	0.103	1.412

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5098	1.3798	2.3266	2.3532	1.0882	1.0880	2.1851
C2	1.5098		2.3528	1.3618	1.3561	2.1377	2.1380	1.0887
F3	1.3798	2.3528		3.5225	2.8269	2.0181	2.0148	2.6181
F4	2.3266	1.3618	3.5225		2.1958	2.6382	2.5476	1.9999
F5	2.3532	1.3561	2.8269	2.1958		2.5557	3.2798	1.9860
H6	1.0882	2.1377	2.0181	2.6382	2.5557		1.7878	3.0679
H7	1.0880	2.1380	2.0148	2.5476	3.2798	1.7878		2.5596
H8	2.1851	1.0887	2.6181	1.9999	1.9860	3.0679	2.5596

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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	108.120	C1	C2	F5	110.272
C1	C2	H8	113.477	C2	C1	F3	108.939
C2	C1	H6	109.670	C2	C1	H7	109.698
F3	C1	H6	109.144	F3	C1	H7	108.885
F4	C2	F5	107.784	F4	C2	H8	108.886
F5	C2	H8	108.149	H6	C1	H7	110.476

	hartrees
Energy at 0K	-377.482816
Energy at 298.15K
HF Energy	-377.102295
Nuclear repulsion energy	193.736992

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'	3090	3090	50.38	134.72	0.05	0.09
2	A'	3074	3074	2.60	60.40	0.30	0.47
3	A'	1506	1506	6.97	3.55	0.74	0.85
4	A'	1442	1442	13.24	1.83	0.27	0.43
5	A'	1422	1422	20.09	1.83	0.62	0.77
6	A'	1191	1191	118.94	4.38	0.17	0.30
7	A'	1107	1107	27.90	3.42	0.75	0.86
8	A'	880	880	32.41	7.50	0.10	0.18
9	A'	764	764	52.49	2.44	0.44	0.61
10	A'	518	518	11.87	1.07	0.73	0.85
11	A'	238	238	1.57	0.21	0.36	0.53
12	A"	3135	3135	12.74	47.13	0.75	0.86
13	A"	1398	1398	18.78	1.13	0.75	0.86
14	A"	1295	1295	17.17	6.39	0.75	0.86
15	A"	1139	1139	115.74	1.38	0.75	0.86
16	A"	958	958	75.42	2.35	0.75	0.86
17	A"	372	372	0.41	0.22	0.75	0.86
18	A"	119	119	2.07	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.832	0.000
C2	0.357	0.628	0.000
F3	-0.387	-1.621	0.000
F4	-0.387	0.925	1.095
F5	-0.387	0.925	-1.095
H6	1.322	-1.051	-0.893
H7	1.322	-1.051	0.893
H8	1.240	1.270	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5090	1.3739	2.3566	2.3566	1.0893	1.0893	2.1612
C2	1.5090		2.3693	1.3572	1.3572	2.1327	2.1327	1.0914
F3	1.3739	2.3693		2.7720	2.7720	2.0111	2.0111	3.3175
F4	2.3566	1.3572	2.7720		2.1905	3.2834	2.6211	1.9915
F5	2.3566	1.3572	2.7720	2.1905		2.6211	3.2834	1.9915
H6	1.0893	2.1327	2.0111	3.2834	2.6211		1.7850	2.4881
H7	1.0893	2.1327	2.0111	2.6211	3.2834	1.7850		2.4881
H8	2.1612	1.0914	3.3175	1.9915	1.9915	2.4881	2.4881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.495	C1	C2	F5	110.495
C1	C2	H8	111.413	C2	C1	F3	110.448
C2	C1	H6	109.261	C2	C1	H7	109.261
F3	C1	H6	108.912	F3	C1	H7	108.912
F4	C2	F5	107.606	F4	C2	H8	108.356
F5	C2	H8	108.356	H6	C1	H7	110.036

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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