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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	-374.277082
Energy at 298.15K
HF Energy	-373.747107
Nuclear repulsion energy	187.228225

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	3202	3057	36.94	25.29	0.44	0.61
2	A	3181	3036	22.29	82.58	0.47	0.64
3	A	3142	2999	9.68	85.65	0.11	0.20
4	A	1615	1541	2.10	12.03	0.74	0.85
5	A	1507	1438	7.27	4.18	0.75	0.85
6	A	1501	1433	26.39	8.37	0.75	0.86
7	A	1414	1350	22.36	4.66	0.75	0.85
8	A	1307	1247	7.12	10.97	0.73	0.85
9	A	1190	1136	64.02	4.41	0.70	0.82
10	A	1161	1108	32.04	4.09	0.64	0.78
11	A	1136	1084	90.28	3.62	0.54	0.70
12	A	1097	1047	16.66	7.64	0.50	0.66
13	A	941	898	22.62	6.58	0.30	0.46
14	A	557	531	5.87	2.33	0.41	0.58
15	A	453	433	21.39	0.92	0.74	0.85
16	A	413	394	7.66	1.90	0.55	0.71
17	A	219	209	11.12	0.06	0.59	0.74
18	A	124	118	9.49	0.05	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.755	-0.598	-0.315
C2	0.462	0.025	0.337
F3	-1.913	0.080	0.165
F4	1.564	-0.777	0.006
F5	0.667	1.307	-0.183
H6	-0.670	-0.489	-1.397
H7	-0.798	-1.654	-0.049
H8	0.361	0.090	1.418

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5152	1.4246	2.3487	2.3811	1.0910	1.0900	2.1730
C2	1.5152		2.3821	1.4026	1.3980	2.1339	2.1352	1.0879
F3	1.4246	2.3821		3.5848	2.8783	2.0756	2.0724	2.5963
F4	2.3487	1.4026	3.5848		2.2764	2.6541	2.5210	2.0478
F5	2.3811	1.3980	2.8783	2.2764		2.5474	3.3066	2.0341
H6	1.0910	2.1339	2.0756	2.6541	2.5474		1.7860	3.0534
H7	1.0900	2.1352	2.0724	2.5210	3.3066	1.7860		2.5571
H8	2.1730	1.0879	2.5963	2.0478	2.0341	3.0534	2.5571

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

using model chemistry: MP2/3-21G

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	107.144	C1	C2	F5	109.578
C1	C2	H8	112.144	C2	C1	F3	108.209
C2	C1	H6	108.837	C2	C1	H7	108.997
F3	C1	H6	110.496	F3	C1	H7	110.300
F4	C2	F5	108.743	F4	C2	H8	109.975
F5	C2	H8	109.188	H6	C1	H7	109.954

	hartrees
Energy at 0K	-374.273608
Energy at 298.15K
HF Energy	-373.742553
Nuclear repulsion energy	190.035857

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'	3153	3009	57.85	85.83	0.11	0.21
2	A'	3129	2986	8.67	60.89	0.31	0.47
3	A'	1610	1536	1.92	12.62	0.74	0.85
4	A'	1531	1461	9.93	2.62	0.75	0.85
5	A'	1456	1390	26.07	8.03	0.70	0.82
6	A'	1183	1129	70.00	6.43	0.49	0.66
7	A'	1089	1040	3.61	3.23	0.74	0.85
8	A'	884	844	33.82	8.47	0.14	0.24
9	A'	741	707	41.23	3.59	0.52	0.69
10	A'	482	460	16.45	2.20	0.75	0.86
11	A'	218	208	2.21	0.15	0.53	0.69
12	A"	3182	3037	21.38	49.45	0.75	0.86
13	A"	1499	1431	34.15	2.83	0.75	0.86
14	A"	1339	1278	6.47	23.78	0.75	0.86
15	A"	1191	1137	47.52	0.82	0.75	0.86
16	A"	1022	976	48.00	5.26	0.75	0.86
17	A"	347	331	0.00	0.23	0.75	0.86
18	A"	118	113	2.47	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.769	-0.819	0.000
C2	0.367	0.641	0.000
F3	-0.399	-1.632	0.000
F4	-0.399	0.918	1.138
F5	-0.399	0.918	-1.138
H6	1.363	-1.022	-0.893
H7	1.363	-1.022	0.893
H8	1.247	1.284	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5145	1.4237	2.3823	2.3823	1.0914	1.0914	2.1565
C2	1.5145		2.3989	1.3993	1.3993	2.1346	2.1346	1.0903
F3	1.4237	2.3989		2.7921	2.7921	2.0676	2.0676	3.3489
F4	2.3823	1.3993	2.7921		2.2758	3.3155	2.6321	2.0349
F5	2.3823	1.3993	2.7921	2.2758		2.6321	3.3155	2.0349
H6	1.0914	2.1346	2.0676	3.3155	2.6321		1.7859	2.4756
H7	1.0914	2.1346	2.0676	2.6321	3.3155	1.7859		2.4756
H8	2.1565	1.0903	3.3489	2.0349	2.0349	2.4756	2.4756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.626	C1	C2	F5	109.626
C1	C2	H8	110.713	C2	C1	F3	109.425
C2	C1	H6	108.913	C2	C1	H7	108.913
F3	C1	H6	109.884	F3	C1	H7	109.884
F4	C2	F5	108.820	F4	C2	H8	109.012
F5	C2	H8	109.012	H6	C1	H7	109.799

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

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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