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	hartrees
Energy at 0K	-377.307327
Energy at 298.15K
HF Energy	-377.307327
Nuclear repulsion energy	188.961220

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	3039	3039	16.42	37.99	0.70	0.82
2	A	2992	2992	24.85	87.21	0.30	0.46
3	A	2978	2978	14.70	154.31	0.05	0.10
4	A	1432	1432	5.57	4.26	0.71	0.83
5	A	1382	1382	10.97	1.59	0.65	0.78
6	A	1331	1331	13.19	2.55	0.74	0.85
7	A	1281	1281	8.00	1.62	0.75	0.86
8	A	1217	1217	10.06	3.67	0.68	0.81
9	A	1102	1102	82.32	4.35	0.47	0.64
10	A	1087	1087	4.30	1.56	0.23	0.38
11	A	1050	1050	251.32	0.48	0.39	0.56
12	A	1030	1030	39.52	6.70	0.42	0.59
13	A	869	869	39.11	4.55	0.25	0.41
14	A	553	553	2.82	2.21	0.23	0.37
15	A	457	457	16.57	0.61	0.73	0.85
16	A	408	408	4.28	1.51	0.40	0.57
17	A	233	233	7.24	0.08	0.51	0.67
18	A	111	111	7.31	0.05	0.69	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	-0.587	-0.291
C2	0.467	0.020	0.330
F3	-1.901	0.108	0.155
F4	1.543	-0.775	-0.005
F5	0.696	1.273	-0.182
H6	-0.721	-0.513	-1.387
H7	-0.867	-1.640	0.017
H8	0.417	0.105	1.427

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5187	1.3933	2.3466	2.3764	1.1002	1.1000	2.2041
C2	1.5187		2.3764	1.3785	1.3725	2.1545	2.1523	1.1016
F3	1.3933	2.3764		3.5587	2.8663	2.0387	2.0352	2.6436
F4	2.3466	1.3785	3.5587		2.2229	2.6648	2.5604	2.0230
F5	2.3764	1.3725	2.8663	2.2229		2.5785	3.3114	2.0074
H6	1.1002	2.1545	2.0387	2.6648	2.5785		1.8060	3.0971
H7	1.1000	2.1523	2.0352	2.5604	3.3114	1.8060		2.5844
H8	2.2041	1.1016	2.6436	2.0230	2.0074	3.0971	2.5844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.089	C1	C2	F5	110.455
C1	C2	H8	113.571	C2	C1	F3	109.316
C2	C1	H6	109.672	C2	C1	H7	109.514
F3	C1	H6	109.128	F3	C1	H7	108.856
F4	C2	F5	107.811	F4	C2	H8	108.800
F5	C2	H8	107.959	H6	C1	H7	110.334

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

using model chemistry: PBEPBEultrafine/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	-0.055
2	C	1.236
3	F	-0.779
4	F	-0.666
5	F	-0.671
6	H	0.226
7	H	0.221
8	H	0.489

	x	y	z	Total
	-0.288	-1.410	0.338	1.479
CHELPG
AIM
ESP

	x	y	z
x	5.062	-0.041	-0.003
y	-0.041	4.862	0.071
z	-0.003	0.071	4.570

<r²>	113.455
(<r²>)^1/2	10.652

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

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

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