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	hartrees
Energy at 0K	-377.589552
Energy at 298.15K
HF Energy	-377.589552
Nuclear repulsion energy	189.189184

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	3138	3138	16.67	32.09	0.68	0.81
2	A	3106	3106	17.52	97.96	0.27	0.43
3	A	3069	3069	15.75	127.80	0.05	0.10
4	A	1465	1465	6.70	3.90	0.73	0.85
5	A	1426	1426	11.62	1.45	0.61	0.76
6	A	1365	1365	13.30	2.38	0.74	0.85
7	A	1314	1314	8.56	1.42	0.75	0.86
8	A	1245	1245	11.60	3.65	0.67	0.80
9	A	1136	1136	75.36	4.13	0.66	0.79
10	A	1116	1116	13.86	1.94	0.12	0.22
11	A	1069	1069	282.05	0.18	0.60	0.75
12	A	1052	1052	19.39	7.55	0.39	0.56
13	A	890	890	42.12	4.77	0.24	0.39
14	A	562	562	3.40	2.17	0.22	0.36
15	A	467	467	19.33	0.57	0.73	0.84
16	A	416	416	4.92	1.45	0.41	0.58
17	A	243	243	8.25	0.08	0.49	0.66
18	A	111	111	8.47	0.04	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.588	-0.296
C2	0.464	0.019	0.329
F3	-1.897	0.110	0.158
F4	1.541	-0.774	-0.003
F5	0.697	1.269	-0.183
H6	-0.729	-0.506	-1.389
H7	-0.873	-1.637	0.013
H8	0.415	0.105	1.422

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5166	1.3950	2.3445	2.3745	1.0973	1.0976	2.2033
C2	1.5166		2.3689	1.3774	1.3709	2.1560	2.1515	1.0977
F3	1.3950	2.3689		3.5533	2.8622	2.0345	2.0298	2.6351
F4	2.3445	1.3774	3.5533		2.2174	2.6729	2.5639	2.0168
F5	2.3745	1.3709	2.8622	2.2174		2.5770	3.3091	2.0024
H6	1.0973	2.1560	2.0345	2.6729	2.5770		1.8070	3.0957
H7	1.0976	2.1515	2.0298	2.5639	3.3091	1.8070		2.5843
H8	2.2033	1.0977	2.6351	2.0168	2.0024	3.0957	2.5843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.120	C1	C2	F5	110.532
C1	C2	H8	113.906	C2	C1	F3	108.830
C2	C1	H6	110.104	C2	C1	H7	109.729
F3	C1	H6	108.850	F3	C1	H7	108.455
F4	C2	F5	107.571	F4	C2	H8	108.614
F5	C2	H8	107.906	H6	C1	H7	110.825

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

using model chemistry: B3LYP/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	1.652
2	C	1.799
3	F	-0.548
4	F	-0.598
5	F	-0.762
6	H	-0.397
7	H	-0.485
8	H	-0.661

	x	y	z	Total
	-0.316	-1.520	0.356	1.593
CHELPG
AIM
ESP

	x	y	z
x	4.819	-0.053	-0.013
y	-0.053	4.634	0.061
z	-0.013	0.061	4.349

<r²>	113.241
(<r²>)^1/2	10.641

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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