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	hartrees
Energy at 0K	-377.310463
Energy at 298.15K
HF Energy	-377.014565
Nuclear repulsion energy	189.431958

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	3174	3174	15.36	30.85	0.66	0.79
2	A	3143	3143	16.23	93.82	0.27	0.42
3	A	3100	3100	15.39	122.61	0.05	0.10
4	A	1482	1482	7.51	3.61	0.75	0.85
5	A	1444	1444	11.43	1.49	0.59	0.74
6	A	1379	1379	13.32	2.29	0.74	0.85
7	A	1327	1327	9.39	1.34	0.75	0.86
8	A	1254	1254	11.12	3.67	0.66	0.79
9	A	1153	1153	60.88	3.94	0.72	0.84
10	A	1128	1128	26.41	2.31	0.10	0.18
11	A	1078	1078	271.54	0.48	0.49	0.65
12	A	1057	1057	24.92	7.90	0.36	0.53
13	A	901	901	42.91	4.96	0.22	0.36
14	A	564	564	3.52	2.26	0.21	0.35
15	A	471	471	19.41	0.57	0.72	0.83
16	A	419	419	5.27	1.38	0.41	0.58
17	A	243	243	8.55	0.08	0.49	0.66
18	A	115	115	8.54	0.05	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.595	-0.291
C2	0.463	0.019	0.332
F3	-1.892	0.107	0.155
F4	1.544	-0.765	-0.006
F5	0.683	1.270	-0.183
H6	-0.718	-0.520	-1.384
H7	-0.866	-1.640	0.026
H8	0.417	0.104	1.423

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5131	1.3961	2.3390	2.3683	1.0961	1.0962	2.2004
C2	1.5131		2.3635	1.3774	1.3706	2.1513	2.1484	1.0961
F3	1.3961	2.3635		3.5488	2.8459	2.0343	2.0308	2.6346
F4	2.3390	1.3774	3.5488		2.2169	2.6600	2.5645	2.0169
F5	2.3683	1.3706	2.8459	2.2169		2.5713	3.3042	2.0029
H6	1.0961	2.1513	2.0343	2.6600	2.5713		1.8062	3.0915
H7	1.0962	2.1484	2.0308	2.5645	3.3042	1.8062		2.5776
H8	2.2004	1.0961	2.6346	2.0169	2.0029	3.0915	2.5776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.947	C1	C2	F5	110.323
C1	C2	H8	114.028	C2	C1	F3	108.598
C2	C1	H6	110.045	C2	C1	H7	109.812
F3	C1	H6	108.833	F3	C1	H7	108.545
F4	C2	F5	107.559	F4	C2	H8	108.727
F5	C2	H8	108.062	H6	C1	H7	110.955

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

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