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	hartrees
Energy at 0K	-377.686185
Energy at 298.15K
HF Energy	-377.686185
Nuclear repulsion energy	189.872296

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	3117	3117	20.01	32.26	0.68	0.81
2	A	3081	3081	19.26	99.87	0.27	0.43
3	A	3054	3054	17.07	127.95	0.05	0.10
4	A	1499	1499	4.97	3.85	0.73	0.84
5	A	1439	1439	9.43	1.42	0.60	0.75
6	A	1385	1385	15.28	2.33	0.74	0.85
7	A	1333	1333	11.02	1.46	0.75	0.86
8	A	1259	1259	11.65	3.60	0.67	0.80
9	A	1138	1138	85.58	4.04	0.46	0.63
10	A	1124	1124	5.70	1.99	0.36	0.53
11	A	1080	1080	282.32	0.07	0.75	0.86
12	A	1062	1062	17.96	7.38	0.39	0.56
13	A	896	896	39.72	4.84	0.24	0.39
14	A	565	565	3.25	2.10	0.23	0.37
15	A	463	463	17.86	0.57	0.73	0.84
16	A	414	414	5.18	1.46	0.39	0.56
17	A	233	233	7.99	0.07	0.51	0.68
18	A	111	111	7.96	0.04	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.586	-0.292
C2	0.465	0.019	0.329
F3	-1.892	0.111	0.156
F4	1.534	-0.772	-0.004
F5	0.697	1.263	-0.183
H6	-0.726	-0.508	-1.379
H7	-0.873	-1.629	0.016
H8	0.418	0.105	1.417

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5157	1.3881	2.3375	2.3680	1.0913	1.0916	2.1973
C2	1.5157		2.3649	1.3713	1.3651	2.1485	2.1461	1.0916
F3	1.3881	2.3649		3.5416	2.8539	2.0249	2.0209	2.6317
F4	2.3375	1.3713	3.5416		2.2077	2.6585	2.5557	2.0083
F5	2.3680	1.3651	2.8539	2.2077		2.5683	3.2970	1.9940
H6	1.0913	2.1485	2.0249	2.6585	2.5683		1.7953	3.0827
H7	1.0916	2.1461	2.0209	2.5557	3.2970	1.7953		2.5764
H8	2.1973	1.0916	2.6317	2.0083	1.9940	3.0827	2.5764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.023	C1	C2	F5	110.464
C1	C2	H8	113.872	C2	C1	F3	108.984
C2	C1	H6	109.931	C2	C1	H7	109.726
F3	C1	H6	108.922	F3	C1	H7	108.582
F4	C2	F5	107.565	F4	C2	H8	108.730
F5	C2	H8	107.998	H6	C1	H7	110.660

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

using model chemistry: TPSSh/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	0.454
2	C	1.509
3	F	-0.938
4	F	-0.817
5	F	-0.855
6	H	0.147
7	H	0.100
8	H	0.399

	x	y	z	Total
	-0.303	-1.456	0.357	1.529
CHELPG
AIM
ESP

	x	y	z
x	4.815	-0.043	-0.007
y	-0.043	4.619	0.064
z	-0.007	0.064	4.338

<r²>	112.414
(<r²>)^1/2	10.603

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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