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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	-376.922177
Energy at 298.15K
HF Energy	-375.938556
Nuclear repulsion energy	190.714770

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	3211	3059	17.00	32.69	0.70	0.82
2	A	3172	3022	22.59	84.61	0.30	0.46
3	A	3134	2986	14.13	110.19	0.07	0.14
4	A	1531	1458	3.32	5.52	0.75	0.86
5	A	1500	1429	14.95	2.13	0.59	0.74
6	A	1449	1381	21.92	4.07	0.75	0.85
7	A	1386	1320	20.55	2.42	0.72	0.84
8	A	1303	1241	10.29	7.13	0.73	0.84
9	A	1187	1131	90.05	4.74	0.65	0.79
10	A	1167	1112	8.71	1.81	0.40	0.57
11	A	1130	1077	239.12	1.05	0.50	0.66
12	A	1107	1055	47.17	5.58	0.47	0.64
13	A	930	886	40.49	4.51	0.34	0.50
14	A	589	561	4.52	2.15	0.34	0.51
15	A	488	465	21.77	0.73	0.73	0.85
16	A	434	413	5.29	1.74	0.52	0.68
17	A	250	238	9.57	0.08	0.57	0.73
18	A	119	113	9.48	0.04	0.59	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.589	-0.286
C2	0.465	0.020	0.327
F3	-1.883	0.109	0.152
F4	1.532	-0.763	-0.006
F5	0.684	1.261	-0.180
H6	-0.711	-0.522	-1.370
H7	-0.858	-1.626	0.031
H8	0.414	0.100	1.411

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5094	1.3826	2.3275	2.3568	1.0881	1.0880	2.1820
C2	1.5094		2.3569	1.3642	1.3582	2.1351	2.1326	1.0882
F3	1.3826	2.3569		3.5279	2.8339	2.0220	2.0187	2.6199
F4	2.3275	1.3642	3.5279		2.2011	2.6360	2.5407	2.0003
F5	2.3568	1.3582	2.8339	2.2011		2.5581	3.2798	1.9883
H6	1.0881	2.1351	2.0220	2.6360	2.5581		1.7895	3.0640
H7	1.0880	2.1326	2.0187	2.5407	3.2798	1.7895		2.5497
H8	2.1820	1.0882	2.6199	2.0003	1.9883	3.0640	2.5497

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

using model chemistry: MP2=FULL/TZVP

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	108.075	C1	C2	F5	110.430
C1	C2	H8	113.291	C2	C1	F3	109.087
C2	C1	H6	109.502	C2	C1	H7	109.311
F3	C1	H6	109.268	F3	C1	H7	109.007
F4	C2	F5	107.894	F4	C2	H8	108.787
F5	C2	H8	108.221	H6	C1	H7	110.642

	hartrees
Energy at 0K	-376.919901
Energy at 298.15K
HF Energy	-375.936065
Nuclear repulsion energy	193.386872

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'	3142	2993	48.84	109.00	0.09	0.16
2	A'	3121	2974	6.49	76.58	0.20	0.33
3	A'	1527	1455	7.09	4.57	0.75	0.86
4	A'	1476	1406	20.46	2.58	0.48	0.65
5	A'	1450	1381	28.13	3.26	0.71	0.83
6	A'	1211	1153	114.59	4.54	0.32	0.49
7	A'	1125	1072	24.15	3.40	0.75	0.86
8	A'	892	850	40.51	6.14	0.14	0.24
9	A'	774	737	53.26	2.80	0.54	0.70
10	A'	527	502	13.38	1.57	0.74	0.85
11	A'	239	228	2.30	0.23	0.48	0.65
12	A"	3193	3042	13.56	45.92	0.75	0.86
13	A"	1440	1371	27.92	1.93	0.75	0.86
14	A"	1317	1255	13.59	11.94	0.75	0.86
15	A"	1165	1109	117.59	1.22	0.75	0.86
16	A"	976	930	76.03	3.28	0.75	0.86
17	A"	378	360	0.15	0.28	0.75	0.86
18	A"	117	112	2.44	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.832	0.000
C2	0.356	0.627	0.000
F3	-0.387	-1.629	0.000
F4	-0.387	0.929	1.098
F5	-0.387	0.929	-1.098
H6	1.322	-1.044	-0.893
H7	1.322	-1.044	0.893
H8	1.242	1.264	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5080	1.3772	2.3599	2.3599	1.0892	1.0892	2.1562
C2	1.5080		2.3747	1.3596	1.3596	2.1274	2.1274	1.0910
F3	1.3772	2.3747		2.7832	2.7832	2.0153	2.0153	3.3196
F4	2.3599	1.3596	2.7832		2.1962	3.2835	2.6185	1.9924
F5	2.3599	1.3596	2.7832	2.1962		2.6185	3.2835	1.9924
H6	1.0892	2.1274	2.0153	3.2835	2.6185		1.7870	2.4767
H7	1.0892	2.1274	2.0153	2.6185	3.2835	1.7870		2.4767
H8	2.1562	1.0910	3.3196	1.9924	1.9924	2.4767	2.4767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.656	C1	C2	F5	110.656
C1	C2	H8	111.108	C2	C1	F3	110.706
C2	C1	H6	108.921	C2	C1	H7	108.921
F3	C1	H6	109.028	F3	C1	H7	109.028
F4	C2	F5	107.736	F4	C2	H8	108.285
F5	C2	H8	108.285	H6	C1	H7	110.231

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

using model chemistry: MP2=FULL/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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