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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	-376.276380
Energy at 298.15K
HF Energy	-375.760495
Nuclear repulsion energy	182.773284

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	3223	3105	20.41	21.96	0.42	0.59
2	A	3210	3091	10.06	83.96	0.36	0.53
3	A	3128	3013	15.57	101.97	0.08	0.14
4	A	1530	1473	7.29	6.55	0.75	0.86
5	A	1442	1389	4.39	3.28	0.66	0.80
6	A	1388	1337	17.67	5.10	0.75	0.85
7	A	1323	1274	12.64	2.39	0.71	0.83
8	A	1226	1181	8.56	9.90	0.70	0.82
9	A	1142	1100	16.15	5.80	0.67	0.80
10	A	1090	1050	43.71	5.04	0.60	0.75
11	A	987	950	175.72	2.08	0.29	0.45
12	A	964	928	20.00	13.98	0.35	0.52
13	A	875	842	67.47	7.94	0.35	0.52
14	A	519	500	7.50	3.87	0.29	0.45
15	A	439	423	29.10	1.08	0.73	0.84
16	A	386	371	7.44	2.42	0.61	0.76
17	A	240	231	15.92	0.17	0.63	0.77
18	A	101	98	16.21	0.11	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	-0.570	-0.368
C2	0.446	0.017	0.341
F3	-1.966	0.088	0.198
F4	1.578	-0.830	0.024
F5	0.749	1.322	-0.184
H6	-0.756	-0.357	-1.444
H7	-0.868	-1.644	-0.160
H8	0.372	0.101	1.430

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5316	1.4713	2.4034	2.4387	1.0972	1.0975	2.2381
C2	1.5316		2.4173	1.4493	1.4392	2.1840	2.1759	1.0950
F3	1.4713	2.4173		3.6658	3.0069	2.0883	2.0818	2.6436
F4	2.4034	1.4493	3.6658		2.3158	2.7978	2.5848	2.0729
F5	2.4387	1.4392	3.0069	2.3158		2.5829	3.3782	2.0590
H6	1.0972	2.1840	2.0883	2.7978	2.5829		1.8215	3.1217
H7	1.0975	2.1759	2.0818	2.5848	3.3782	1.8215		2.6667
H8	2.2381	1.0950	2.6436	2.0729	2.0590	3.1217	2.6667

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

using model chemistry: MP2/LANL2DZ

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	107.433	C1	C2	F5	110.310
C1	C2	H8	115.880	C2	C1	F3	107.200
C2	C1	H6	111.283	C2	C1	H7	110.626
F3	C1	H6	107.905	F3	C1	H7	107.385
F4	C2	F5	106.595	F4	C2	H8	108.319
F5	C2	H8	107.909	H6	C1	H7	112.195

	hartrees
Energy at 0K	-376.272389
Energy at 298.15K
HF Energy	-375.756322
Nuclear repulsion energy	185.672066

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'	3169	3052	38.83	86.59	0.16	0.28
2	A'	3111	2996	19.81	96.19	0.11	0.20
3	A'	1527	1471	7.66	6.63	0.75	0.86
4	A'	1436	1383	5.31	0.67	0.74	0.85
5	A'	1390	1338	18.54	5.81	0.75	0.86
6	A'	1127	1085	64.77	7.27	0.43	0.60
7	A'	993	957	9.41	3.88	0.75	0.86
8	A'	835	804	47.86	11.81	0.04	0.08
9	A'	694	669	61.01	5.04	0.58	0.74
10	A'	443	427	16.95	2.68	0.72	0.84
11	A'	227	219	2.95	0.44	0.57	0.72
12	A"	3196	3078	13.02	42.96	0.75	0.86
13	A"	1378	1327	19.23	1.86	0.75	0.86
14	A"	1239	1193	10.97	19.14	0.75	0.86
15	A"	1089	1049	46.19	0.19	0.75	0.86
16	A"	902	868	108.69	7.43	0.75	0.86
17	A"	349	336	0.22	0.49	0.75	0.86
18	A"	111	107	3.78	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	-0.838	0.000
C2	0.389	0.641	0.000
F3	-0.408	-1.681	0.000
F4	-0.408	0.952	1.159
F5	-0.408	0.952	-1.159
H6	1.355	-1.075	-0.910
H7	1.355	-1.075	0.910
H8	1.249	1.325	0.000

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5315	1.4618	2.4443	2.4443	1.0992	1.0992	2.2119
C2	1.5315		2.4547	1.4403	1.4403	2.1693	2.1693	1.0987
F3	1.4618	2.4547		2.8768	2.8768	2.0749	2.0749	3.4321
F4	2.4443	1.4403	2.8768		2.3171	3.3909	2.6981	2.0557
F5	2.4443	1.4403	2.8768	2.3171		2.6981	3.3909	2.0557
H6	1.0992	2.1693	2.0749	3.3909	2.6981		1.8206	2.5687
H7	1.0992	2.1693	2.0749	2.6981	3.3909	1.8206		2.5687
H8	2.2119	1.0987	3.4321	2.0557	2.0557	2.5687	2.5687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.638	C1	C2	F5	110.638
C1	C2	H8	113.464	C2	C1	F3	110.162
C2	C1	H6	110.010	C2	C1	H7	110.010
F3	C1	H6	107.384	F3	C1	H7	107.384
F4	C2	F5	107.104	F4	C2	H8	107.359
F5	C2	H8	107.359	H6	C1	H7	111.821

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

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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