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	hartrees
Energy at 0K	-375.944961
Energy at 298.15K
HF Energy	-375.944961
Nuclear repulsion energy	193.319694

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	3279	2966	40.40	23.61	0.33	0.50
2	A	3257	2946	14.82	92.39	0.35	0.51
3	A	3218	2911	21.84	115.41	0.06	0.11
4	A	1629	1474	8.25	3.00	0.75	0.86
5	A	1606	1452	11.89	1.73	0.38	0.55
6	A	1535	1388	26.38	1.79	0.74	0.85
7	A	1474	1333	22.23	1.12	0.75	0.86
8	A	1381	1249	21.41	3.35	0.66	0.80
9	A	1276	1155	112.74	3.46	0.61	0.75
10	A	1242	1123	125.28	3.13	0.75	0.86
11	A	1228	1110	141.44	1.49	0.19	0.32
12	A	1197	1082	84.68	5.20	0.36	0.52
13	A	990	895	36.11	4.80	0.21	0.35
14	A	636	575	5.30	1.54	0.22	0.36
15	A	519	470	23.81	0.40	0.73	0.85
16	A	465	420	5.97	1.26	0.35	0.52
17	A	267	242	9.28	0.05	0.46	0.63
18	A	128	116	9.62	0.02	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	-0.578	-0.280
C2	0.467	0.019	0.323
F3	-1.858	0.123	0.151
F4	1.505	-0.756	-0.006
F5	0.694	1.231	-0.182
H6	-0.728	-0.524	-1.358
H7	-0.879	-1.606	0.038
H8	0.415	0.101	1.398

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5090	1.3557	2.3093	2.3365	1.0809	1.0806	2.1698
C2	1.5090		2.3339	1.3366	1.3325	2.1331	2.1299	1.0798
F3	1.3557	2.3339		3.4799	2.8024	1.9935	1.9901	2.5927
F4	2.3093	1.3366	3.4799		2.1536	2.6213	2.5323	1.9738
F5	2.3365	1.3325	2.8024	2.1536		2.5477	3.2522	1.9621
H6	1.0809	2.1331	1.9935	2.6213	2.5477		1.7726	3.0491
H7	1.0806	2.1299	1.9901	2.5323	3.2522	1.7726		2.5384
H8	2.1698	1.0798	2.5927	1.9738	1.9621	3.0491	2.5384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.336	C1	C2	F5	110.475
C1	C2	H8	112.837	C2	C1	F3	108.993
C2	C1	H6	109.794	C2	C1	H7	109.553
F3	C1	H6	109.277	F3	C1	H7	109.014
F4	C2	F5	107.582	F4	C2	H8	109.076
F5	C2	H8	108.397	H6	C1	H7	110.187

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

using model chemistry: HF/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	-0.334
2	C	1.205
3	F	-0.963
4	F	-0.818
5	F	-0.842
6	H	0.440
7	H	0.612
8	H	0.700

	x	y	z	Total
	-0.322	-1.577	0.422	1.664
CHELPG
AIM
ESP

	x	y	z
x	4.096	-0.022	0.000
y	-0.022	3.980	0.048
z	0.000	0.048	3.821

<r²>	109.193
(<r²>)^1/2	10.450

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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