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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	-376.645938
Energy at 298.15K
HF Energy	-375.806849
Nuclear repulsion energy	190.466143

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	3044	27.57	42.05	0.71	0.83
2	A	3157	3001	34.38	98.15	0.30	0.46
3	A	3125	2970	18.05	104.89	0.09	0.16
4	A	1504	1430	3.02	8.09	0.74	0.85
5	A	1485	1412	22.66	2.87	0.36	0.53
6	A	1428	1357	25.82	4.66	0.73	0.85
7	A	1356	1288	27.03	2.45	0.75	0.86
8	A	1277	1214	12.56	7.76	0.73	0.84
9	A	1195	1136	96.68	5.19	0.74	0.85
10	A	1161	1103	54.64	2.73	0.65	0.79
11	A	1146	1089	168.77	0.73	0.19	0.31
12	A	1120	1065	31.37	5.28	0.49	0.66
13	A	927	881	34.78	4.30	0.33	0.50
14	A	585	556	4.52	1.88	0.42	0.59
15	A	478	455	18.36	0.76	0.73	0.84
16	A	433	411	5.73	1.55	0.53	0.69
17	A	240	228	8.30	0.05	0.58	0.73
18	A	122	116	7.77	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	-0.595	-0.281
C2	0.469	0.022	0.329
F3	-1.881	0.105	0.149
F4	1.538	-0.757	-0.009
F5	0.670	1.266	-0.182
H6	-0.694	-0.538	-1.378
H7	-0.849	-1.645	0.036
H8	0.411	0.101	1.426

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5121	1.3812	2.3296	2.3548	1.1010	1.1004	2.1891
C2	1.5121		2.3578	1.3651	1.3599	2.1399	2.1448	1.1010
F3	1.3812	2.3578		3.5291	2.8223	2.0377	2.0350	2.6237
F4	2.3296	1.3651	3.5291		2.2078	2.6279	2.5468	2.0155
F5	2.3548	1.3599	2.8223	2.2078		2.5584	3.2907	2.0019
H6	1.1010	2.1399	2.0377	2.6279	2.5584		1.8028	3.0807
H7	1.1004	2.1448	2.0350	2.5468	3.2907	1.8028		2.5628
H8	2.1891	1.1010	2.6237	2.0155	2.0019	3.0807	2.5628

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

using model chemistry: MP2=FULL/cc-pVDZ

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	108.022	C1	C2	F5	110.041
C1	C2	H8	112.865	C2	C1	F3	109.076
C2	C1	H6	108.939	C2	C1	H7	109.350
F3	C1	H6	109.843	F3	C1	H7	109.656
F4	C2	F5	108.230	F4	C2	H8	109.161
F5	C2	H8	108.421	H6	C1	H7	109.956

	hartrees
Energy at 0K	-376.643363
Energy at 298.15K
HF Energy	-375.803817
Nuclear repulsion energy	193.273185

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'	3132	2977	70.42	116.85	0.07	0.13
2	A'	3113	2958	7.16	67.71	0.33	0.49
3	A'	1499	1425	7.24	6.46	0.75	0.86
4	A'	1467	1394	38.10	3.59	0.30	0.46
5	A'	1431	1360	25.56	2.79	0.72	0.84
6	A'	1212	1152	108.95	5.09	0.49	0.66
7	A'	1126	1071	17.94	2.98	0.74	0.85
8	A'	899	855	39.95	6.16	0.16	0.28
9	A'	769	731	50.44	2.66	0.56	0.72
10	A'	522	496	12.64	1.61	0.75	0.86
11	A'	233	222	2.10	0.14	0.40	0.57
12	A"	3187	3029	23.95	55.49	0.75	0.86
13	A"	1423	1353	37.35	1.83	0.75	0.86
14	A"	1298	1234	18.62	13.77	0.75	0.86
15	A"	1173	1115	105.15	1.37	0.75	0.86
16	A"	974	926	56.33	2.75	0.75	0.86
17	A"	371	353	0.06	0.22	0.75	0.86
18	A"	117	111	1.93	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	-0.830	0.000
C2	0.357	0.631	0.000
F3	-0.389	-1.617	0.000
F4	-0.389	0.920	1.102
F5	-0.389	0.920	-1.102
H6	1.339	-1.044	-0.900
H7	1.339	-1.044	0.900
H8	1.249	1.279	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5106	1.3777	2.3564	2.3564	1.1015	1.1015	2.1694
C2	1.5106		2.3687	1.3616	1.3616	2.1401	2.1401	1.1031
F3	1.3777	2.3687		2.7658	2.7658	2.0312	2.0312	3.3278
F4	2.3564	1.3616	2.7658		2.2035	3.2939	2.6235	2.0070
F5	2.3564	1.3616	2.7658	2.2035		2.6235	3.2939	2.0070
H6	1.1015	2.1401	2.0312	3.2939	2.6235		1.8005	2.4931
H7	1.1015	2.1401	2.0312	2.6235	3.2939	1.8005		2.4931
H8	2.1694	1.1031	3.3278	2.0070	2.0070	2.4931	2.4931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.152	C1	C2	F5	110.152
C1	C2	H8	111.250	C2	C1	F3	110.108
C2	C1	H6	109.023	C2	C1	H7	109.023
F3	C1	H6	109.525	F3	C1	H7	109.525
F4	C2	F5	108.034	F4	C2	H8	108.586
F5	C2	H8	108.586	H6	C1	H7	109.621

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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