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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	-376.824122
Energy at 298.15K
HF Energy	-375.808095
Nuclear repulsion energy	192.484334

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	3203	3011	20.42	35.07	0.72	0.84
2	A	3148	2959	31.05	66.03	0.32	0.49
3	A	3131	2942	12.94	92.99	0.08	0.16
4	A	1537	1445	3.80	6.72	0.74	0.85
5	A	1503	1413	16.84	2.03	0.59	0.74
6	A	1452	1365	21.34	3.48	0.74	0.85
7	A	1383	1300	19.60	2.43	0.74	0.85
8	A	1306	1228	12.12	6.73	0.72	0.84
9	A	1217	1144	97.26	3.94	0.69	0.82
10	A	1185	1114	129.74	2.36	0.74	0.85
11	A	1174	1103	58.02	1.24	0.26	0.41
12	A	1147	1078	24.83	4.98	0.34	0.51
13	A	944	887	25.06	4.61	0.28	0.44
14	A	591	556	3.77	1.59	0.32	0.49
15	A	485	456	15.12	0.56	0.72	0.84
16	A	437	411	5.43	1.17	0.49	0.66
17	A	238	224	7.01	0.03	0.55	0.71
18	A	130	122	6.40	0.01	0.69	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.760	-0.607	-0.268
C2	0.470	0.021	0.328
F3	-1.854	0.102	0.142
F4	1.536	-0.732	-0.014
F5	0.635	1.256	-0.181
H6	-0.679	-0.576	-1.355
H7	-0.842	-1.641	0.066
H8	0.414	0.098	1.415

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5045	1.3662	2.3135	2.3289	1.0903	1.0898	2.1698
C2	1.5045		2.3327	1.3491	1.3452	2.1228	2.1340	1.0914
F3	1.3662	2.3327		3.4942	2.7618	2.0194	2.0175	2.6010
F4	2.3135	1.3491	3.4942		2.1884	2.5935	2.5471	1.9972
F5	2.3289	1.3452	2.7618	2.1884		2.5407	3.2610	1.9844
H6	1.0903	2.1228	2.0194	2.5935	2.5407		1.7838	3.0526
H7	1.0898	2.1340	2.0175	2.5471	3.2610	1.7838		2.5339
H8	2.1698	1.0914	2.6010	1.9972	1.9844	3.0526	2.5339

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	108.216	C1	C2	F5	109.499
C1	C2	H8	112.433	C2	C1	F3	108.601
C2	C1	H6	108.738	C2	C1	H7	109.651
F3	C1	H6	110.074	F3	C1	H7	109.945
F4	C2	F5	108.629	F4	C2	H8	109.387
F5	C2	H8	108.609	H6	C1	H7	109.805

	hartrees
Energy at 0K	-376.822315
Energy at 298.15K
HF Energy	-375.805762
Nuclear repulsion energy	195.611587

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'	3130	2942	55.30	107.28	0.03	0.06
2	A'	3117	2929	6.79	43.82	0.64	0.78
3	A'	1532	1440	5.09	5.97	0.74	0.85
4	A'	1480	1391	27.99	2.34	0.44	0.62
5	A'	1455	1368	18.21	2.54	0.73	0.84
6	A'	1230	1156	101.78	4.88	0.35	0.52
7	A'	1150	1081	14.86	2.42	0.75	0.86
8	A'	915	860	27.36	7.00	0.16	0.27
9	A'	783	736	43.62	2.24	0.47	0.64
10	A'	528	496	11.12	1.17	0.75	0.85
11	A'	238	224	1.44	0.08	0.36	0.53
12	A"	3190	2998	17.11	44.56	0.75	0.86
13	A"	1448	1361	30.64	1.29	0.75	0.86
14	A"	1322	1242	17.70	11.85	0.75	0.86
15	A"	1199	1127	93.26	0.83	0.75	0.86
16	A"	998	938	43.65	2.83	0.75	0.86
17	A"	377	354	0.17	0.11	0.75	0.86
18	A"	126	118	1.72	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.745	-0.821	0.000
C2	0.355	0.631	0.000
F3	-0.389	-1.580	0.000
F4	-0.389	0.897	1.090
F5	-0.389	0.897	-1.090
H6	1.335	-1.037	-0.892
H7	1.335	-1.037	0.892
H8	1.232	1.284	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5035	1.3639	2.3297	2.3297	1.0908	1.0908	2.1609
C2	1.5035		2.3327	1.3465	1.3465	2.1302	2.1302	1.0934
F3	1.3639	2.3327		2.7069	2.7069	2.0149	2.0149	3.2908
F4	2.3297	1.3465	2.7069		2.1809	3.2622	2.5986	1.9911
F5	2.3297	1.3465	2.7069	2.1809		2.5986	3.2622	1.9911
H6	1.0908	2.1302	2.0149	3.2622	2.5986		1.7833	2.4888
H7	1.0908	2.1302	2.0149	2.5986	3.2622	1.7833		2.4888
H8	2.1609	1.0934	3.2908	1.9911	1.9911	2.4888	2.4888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.531	C1	C2	F5	109.531
C1	C2	H8	111.658	C2	C1	F3	108.784
C2	C1	H6	109.359	C2	C1	H7	109.359
F3	C1	H6	109.832	F3	C1	H7	109.832
F4	C2	F5	108.157	F4	C2	H8	108.946
F5	C2	H8	108.946	H6	C1	H7	109.657

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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