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	hartrees
Energy at 0K	-377.496999
Energy at 298.15K
HF Energy	-377.116689
Nuclear repulsion energy	190.709948

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	3153	3153	16.03	30.17	0.65	0.79
2	A	3120	3120	17.91	89.09	0.27	0.43
3	A	3090	3090	15.04	124.21	0.05	0.10
4	A	1512	1512	6.07	3.56	0.74	0.85
5	A	1464	1464	11.32	1.35	0.56	0.72
6	A	1406	1406	15.19	2.19	0.74	0.85
7	A	1353	1353	11.24	1.34	0.75	0.86
8	A	1277	1277	12.04	3.44	0.66	0.79
9	A	1161	1161	83.17	4.09	0.57	0.72
10	A	1143	1143	6.81	1.87	0.19	0.32
11	A	1101	1101	269.09	0.48	0.46	0.63
12	A	1081	1081	26.89	7.23	0.37	0.54
13	A	914	914	39.45	4.70	0.22	0.36
14	A	578	578	3.63	2.08	0.22	0.35
15	A	479	479	19.32	0.53	0.73	0.84
16	A	427	427	4.87	1.38	0.39	0.56
17	A	245	245	8.36	0.07	0.48	0.65
18	A	117	117	8.42	0.04	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.587	-0.289
C2	0.464	0.019	0.328
F3	-1.883	0.109	0.154
F4	1.531	-0.763	-0.005
F5	0.686	1.260	-0.182
H6	-0.714	-0.513	-1.372
H7	-0.863	-1.626	0.019
H8	0.413	0.103	1.412

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5085	1.3832	2.3276	2.3555	1.0878	1.0876	2.1844
C2	1.5085		2.3546	1.3649	1.3594	2.1362	2.1362	1.0880
F3	1.3832	2.3546		3.5272	2.8348	2.0202	2.0172	2.6173
F4	2.3276	1.3649	3.5272		2.1995	2.6412	2.5450	2.0024
F5	2.3555	1.3594	2.8348	2.1995		2.5536	3.2815	1.9877
H6	1.0878	2.1362	2.0202	2.6412	2.5536		1.7883	3.0661
H7	1.0876	2.1362	2.0172	2.5450	3.2815	1.7883		2.5608
H8	2.1844	1.0880	2.6173	2.0024	1.9877	3.0661	2.5608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.093	C1	C2	F5	110.330
C1	C2	H8	113.560	C2	C1	F3	108.950
C2	C1	H6	109.661	C2	C1	H7	109.673
F3	C1	H6	109.092	F3	C1	H7	108.858
F4	C2	F5	107.674	F4	C2	H8	108.911
F5	C2	H8	108.109	H6	C1	H7	110.577

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

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

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-pVTZ

States and conformations

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