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	hartrees
Energy at 0K	-377.635711
Energy at 298.15K
HF Energy	-377.635711
Nuclear repulsion energy	187.783344

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	3036	3036	18.06	34.96	0.69	0.82
2	A	2999	2999	19.97	98.97	0.28	0.44
3	A	2979	2979	15.86	139.95	0.05	0.10
4	A	1450	1450	4.79	4.20	0.72	0.84
5	A	1384	1384	7.19	1.53	0.67	0.80
6	A	1339	1339	13.37	2.56	0.75	0.85
7	A	1290	1290	8.60	1.62	0.75	0.86
8	A	1220	1220	8.73	3.64	0.68	0.81
9	A	1085	1085	18.22	2.16	0.07	0.13
10	A	1075	1075	67.63	3.78	0.67	0.80
11	A	1006	1006	255.08	0.51	0.48	0.64
12	A	994	994	30.99	7.76	0.38	0.55
13	A	857	857	53.80	5.01	0.28	0.44
14	A	545	545	3.00	2.46	0.22	0.35
15	A	456	456	18.47	0.66	0.73	0.84
16	A	403	403	3.83	1.63	0.40	0.57
17	A	236	236	7.84	0.09	0.50	0.67
18	A	109	109	7.97	0.05	0.70	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	-0.588	-0.300
C2	0.467	0.019	0.331
F3	-1.915	0.107	0.160
F4	1.552	-0.783	-0.002
F5	0.706	1.281	-0.183
H6	-0.732	-0.498	-1.392
H7	-0.874	-1.639	-0.002
H8	0.416	0.105	1.424

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5247	1.4071	2.3603	2.3908	1.0965	1.0966	2.2103
C2	1.5247		2.3895	1.3901	1.3829	2.1619	2.1581	1.0972
F3	1.4071	2.3895		3.5830	2.8920	2.0435	2.0393	2.6514
F4	2.3603	1.3901	3.5830		2.2377	2.6886	2.5723	2.0276
F5	2.3908	1.3829	2.8920	2.2377		2.5871	3.3243	2.0123
H6	1.0965	2.1619	2.0435	2.6886	2.5871		1.8037	3.1000
H7	1.0966	2.1581	2.0393	2.5723	3.3243	1.8037		2.5953
H8	2.2103	1.0972	2.6514	2.0276	2.0123	3.1000	2.5953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.060	C1	C2	F5	110.523
C1	C2	H8	113.922	C2	C1	F3	109.111
C2	C1	H6	110.055	C2	C1	H7	109.750
F3	C1	H6	108.783	F3	C1	H7	108.445
F4	C2	F5	107.598	F4	C2	H8	108.643
F5	C2	H8	107.903	H6	C1	H7	110.657

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.022
2	C	1.372
3	F	-0.836
4	F	-0.731
5	F	-0.744
6	H	0.234
7	H	0.233
8	H	0.496

	x	y	z	Total
	-0.303	-1.464	0.334	1.532
CHELPG
AIM
ESP

	x	y	z
x	5.128	-0.057	-0.012
y	-0.057	4.899	0.067
z	-0.012	0.067	4.568

<r²>	114.900
(<r²>)^1/2	10.719

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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