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	hartrees
Energy at 0K	-377.306349
Energy at 298.15K
HF Energy	-377.014526
Nuclear repulsion energy	189.375126

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	3173	3173	15.41	30.79	0.66	0.79
2	A	3142	3142	16.16	93.99	0.27	0.42
3	A	3099	3099	15.39	122.67	0.05	0.10
4	A	1481	1481	7.47	3.61	0.75	0.85
5	A	1443	1443	11.41	1.49	0.59	0.74
6	A	1378	1378	13.31	2.29	0.74	0.85
7	A	1326	1326	9.38	1.33	0.75	0.86
8	A	1253	1253	11.12	3.67	0.66	0.79
9	A	1152	1152	60.44	3.93	0.72	0.84
10	A	1127	1127	26.79	2.33	0.10	0.18
11	A	1077	1077	271.31	0.49	0.48	0.65
12	A	1056	1056	25.20	7.92	0.36	0.53
13	A	900	900	43.14	4.97	0.22	0.36
14	A	564	564	3.53	2.27	0.21	0.35
15	A	471	471	19.44	0.57	0.72	0.83
16	A	419	419	5.27	1.39	0.41	0.58
17	A	242	242	8.56	0.08	0.49	0.66
18	A	115	115	8.55	0.05	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.772	-0.595	-0.292
C2	0.463	0.019	0.332
F3	-1.893	0.107	0.155
F4	1.544	-0.765	-0.005
F5	0.684	1.271	-0.183
H6	-0.719	-0.520	-1.384
H7	-0.867	-1.641	0.025
H8	0.417	0.104	1.424

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5136	1.3965	2.3397	2.3690	1.0964	1.0964	2.2011
C2	1.5136		2.3641	1.3778	1.3710	2.1520	2.1490	1.0963
F3	1.3965	2.3641		3.5497	2.8471	2.0348	2.0313	2.6352
F4	2.3397	1.3778	3.5497		2.2175	2.6612	2.5652	2.0174
F5	2.3690	1.3710	2.8471	2.2175		2.5719	3.3051	2.0034
H6	1.0964	2.1520	2.0348	2.6612	2.5719		1.8068	3.0924
H7	1.0964	2.1490	2.0313	2.5652	3.3051	1.8068		2.5787
H8	2.2011	1.0963	2.6352	2.0174	2.0034	3.0924	2.5787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.944	C1	C2	F5	110.324
C1	C2	H8	114.035	C2	C1	F3	108.589
C2	C1	H6	110.054	C2	C1	H7	109.815
F3	C1	H6	108.826	F3	C1	H7	108.537
F4	C2	F5	107.555	F4	C2	H8	108.727
F5	C2	H8	108.060	H6	C1	H7	110.964

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

using model chemistry: B2PLYP/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	1.486
2	C	1.800
3	F	-0.609
4	F	-0.669
5	F	-0.814
6	H	-0.303
7	H	-0.372
8	H	-0.519

	x	y	z	Total
	-0.299	-1.546	0.383	1.620
CHELPG
AIM
ESP

	x	y	z
x	4.764	-0.067	-0.022
y	-0.067	4.588	0.057
z	-0.022	0.057	4.290

<r²>	112.960
(<r²>)^1/2	10.628

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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