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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	-376.881371
Energy at 298.15K
HF Energy	-375.892305
Nuclear repulsion energy	191.118578

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	3205	3040	25.77	33.19	0.66	0.80
2	A	3172	3009	26.75	92.47	0.32	0.49
3	A	3129	2969	16.52	101.38	0.08	0.15
4	A	1525	1447	2.13	6.72	0.75	0.85
5	A	1502	1425	20.40	2.90	0.42	0.59
6	A	1452	1378	23.93	4.29	0.74	0.85
7	A	1380	1309	24.85	2.50	0.75	0.86
8	A	1300	1234	10.85	7.57	0.73	0.84
9	A	1199	1137	94.09	4.72	0.74	0.85
10	A	1171	1111	22.32	1.98	0.51	0.67
11	A	1151	1091	207.00	0.84	0.39	0.56
12	A	1126	1068	34.49	5.22	0.50	0.66
13	A	935	887	37.81	4.27	0.33	0.50
14	A	589	558	4.76	1.93	0.42	0.59
15	A	488	463	20.04	0.76	0.73	0.84
16	A	437	415	5.66	1.58	0.54	0.70
17	A	248	236	8.69	0.07	0.58	0.73
18	A	128	122	8.32	0.03	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.767	-0.595	-0.281
C2	0.467	0.021	0.328
F3	-1.875	0.104	0.149
F4	1.535	-0.754	-0.009
F5	0.666	1.262	-0.181
H6	-0.696	-0.534	-1.368
H7	-0.850	-1.635	0.040
H8	0.415	0.100	1.415

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5083	1.3780	2.3234	2.3480	1.0915	1.0912	2.1805
C2	1.5083		2.3504	1.3610	1.3556	2.1305	2.1357	1.0908
F3	1.3780	2.3504		3.5189	2.8112	2.0242	2.0216	2.6159
F4	2.3234	1.3610	3.5189		2.2015	2.6212	2.5425	2.0025
F5	2.3480	1.3556	2.8112	2.2015		2.5479	3.2769	1.9895
H6	1.0915	2.1305	2.0242	2.6212	2.5479		1.7935	3.0626
H7	1.0912	2.1357	2.0216	2.5425	3.2769	1.7935		2.5495
H8	2.1805	1.0908	2.6159	2.0025	1.9895	3.0626	2.5495

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

using model chemistry: MP2=FULL/6-311G**

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	108.027	C1	C2	F5	110.020
C1	C2	H8	113.070	C2	C1	F3	108.952
C2	C1	H6	109.010	C2	C1	H7	109.434
F3	C1	H6	109.558	F3	C1	H7	109.359
F4	C2	F5	108.263	F4	C2	H8	109.017
F5	C2	H8	108.336	H6	C1	H7	110.504

	hartrees
Energy at 0K	-376.878770
Energy at 298.15K
HF Energy	-375.889416
Nuclear repulsion energy	193.902848

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'	3144	2982	57.58	99.51	0.11	0.20
2	A'	3118	2958	9.68	75.75	0.20	0.33
3	A'	1523	1445	7.70	5.34	0.75	0.86
4	A'	1480	1404	30.58	2.75	0.28	0.44
5	A'	1446	1372	24.29	3.18	0.73	0.84
6	A'	1218	1155	113.76	4.56	0.47	0.64
7	A'	1135	1077	18.27	2.88	0.75	0.86
8	A'	904	858	38.92	5.98	0.15	0.26
9	A'	777	737	53.29	2.64	0.57	0.73
10	A'	526	499	13.04	1.63	0.75	0.86
11	A'	240	228	2.18	0.15	0.45	0.62
12	A"	3188	3024	19.36	48.90	0.75	0.86
13	A"	1445	1371	32.41	1.95	0.75	0.86
14	A"	1318	1250	16.82	12.80	0.75	0.86
15	A"	1179	1118	106.47	1.26	0.75	0.86
16	A"	981	931	63.90	2.86	0.75	0.86
17	A"	379	359	0.08	0.25	0.75	0.86
18	A"	123	117	2.06	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	-0.828	0.000
C2	0.356	0.629	0.000
F3	-0.388	-1.614	0.000
F4	-0.388	0.918	1.098
F5	-0.388	0.918	-1.098
H6	1.327	-1.042	-0.896
H7	1.327	-1.042	0.896
H8	1.238	1.275	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5075	1.3739	2.3508	2.3508	1.0925	1.0925	2.1617
C2	1.5075		2.3634	1.3570	1.3570	2.1305	2.1305	1.0936
F3	1.3739	2.3634		2.7600	2.7600	2.0173	2.0173	3.3151
F4	2.3508	1.3570	2.7600		2.1963	3.2798	2.6116	1.9941
F5	2.3508	1.3570	2.7600	2.1963		2.6116	3.2798	1.9941
H6	1.0925	2.1305	2.0173	3.2798	2.6116		1.7923	2.4856
H7	1.0925	2.1305	2.0173	2.6116	3.2798	1.7923		2.4856
H8	2.1617	1.0936	3.3151	1.9941	1.9941	2.4856	2.4856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.192	C1	C2	F5	110.192
C1	C2	H8	111.429	C2	C1	F3	110.130
C2	C1	H6	109.012	C2	C1	H7	109.012
F3	C1	H6	109.224	F3	C1	H7	109.224
F4	C2	F5	108.040	F4	C2	H8	108.448
F5	C2	H8	108.448	H6	C1	H7	110.231

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

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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