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	hartrees
Energy at 0K	-377.246061
Energy at 298.15K
HF Energy	-377.246061
Nuclear repulsion energy	190.311315

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	3158	3158	15.78	34.04	0.69	0.82
2	A	3118	3118	20.42	93.84	0.26	0.41
3	A	3085	3085	15.90	130.08	0.05	0.10
4	A	1464	1464	8.76	3.76	0.74	0.85
5	A	1441	1441	13.36	1.52	0.58	0.74
6	A	1371	1371	14.85	2.34	0.74	0.85
7	A	1317	1317	8.63	1.39	0.75	0.86
8	A	1252	1252	13.89	3.63	0.66	0.80
9	A	1162	1162	79.54	4.03	0.63	0.77
10	A	1127	1127	15.20	1.92	0.25	0.40
11	A	1108	1108	279.72	0.12	0.58	0.74
12	A	1086	1086	17.50	6.97	0.37	0.54
13	A	904	904	34.62	4.37	0.23	0.38
14	A	572	572	3.40	1.96	0.23	0.38
15	A	470	470	17.87	0.53	0.73	0.84
16	A	423	423	5.47	1.32	0.40	0.57
17	A	241	241	7.96	0.07	0.49	0.66
18	A	113	113	8.02	0.04	0.72	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.587	-0.289
C2	0.464	0.019	0.327
F3	-1.885	0.111	0.154
F4	1.532	-0.766	-0.005
F5	0.690	1.262	-0.182
H6	-0.720	-0.516	-1.383
H7	-0.867	-1.635	0.025
H8	0.414	0.104	1.421

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5101	1.3838	2.3313	2.3607	1.0977	1.0978	2.1948
C2	1.5101		2.3563	1.3673	1.3617	2.1477	2.1440	1.0985
F3	1.3838	2.3563		3.5312	2.8398	2.0279	2.0243	2.6250
F4	2.3313	1.3673	3.5312		2.2031	2.6522	2.5519	2.0107
F5	2.3607	1.3617	2.8398	2.2031		2.5671	3.2947	1.9964
H6	1.0977	2.1477	2.0279	2.6522	2.5671		1.8045	3.0881
H7	1.0978	2.1440	2.0243	2.5519	3.2947	1.8045		2.5720
H8	2.1948	1.0985	2.6250	2.0107	1.9964	3.0881	2.5720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.129	C1	C2	F5	110.473
C1	C2	H8	113.630	C2	C1	F3	108.944
C2	C1	H6	109.876	C2	C1	H7	109.588
F3	C1	H6	109.071	F3	C1	H7	108.776
F4	C2	F5	107.664	F4	C2	H8	108.769
F5	C2	H8	108.006	H6	C1	H7	110.555

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	1.296
2	C	1.666
3	F	-0.566
4	F	-0.625
5	F	-0.778
6	H	-0.231
7	H	-0.305
8	H	-0.458

	x	y	z	Total
	-0.306	-1.486	0.362	1.560
CHELPG
AIM
ESP

	x	y	z
x	4.719	-0.043	-0.007
y	-0.043	4.554	0.061
z	-0.007	0.061	4.302

<r²>	111.900
(<r²>)^1/2	10.578

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

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