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	hartrees
Energy at 0K	-177.788593
Energy at 298.15K
HF Energy	-177.583951
Nuclear repulsion energy	67.616783

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'	3288	3154	1.17	37.18	0.67	0.80
2	A'	3233	3100	4.57	120.31	0.21	0.34
3	A'	3194	3063	1.23	60.14	0.10	0.19
4	A'	1709	1639	108.36	38.31	0.03	0.05
5	A'	1423	1365	5.67	5.44	0.26	0.42
6	A'	1340	1285	1.83	16.13	0.35	0.52
7	A'	1172	1124	98.68	2.26	0.19	0.32
8	A'	941	902	45.93	5.09	0.29	0.45
9	A'	485	466	4.02	1.46	0.53	0.70
10	A"	970	931	34.41	0.96	0.75	0.86
11	A"	898	861	47.51	3.81	0.75	0.86
12	A"	734	704	4.32	0.48	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.434
C2	1.185	-0.143
F3	-1.142	-0.278
H4	-0.188	1.496
H5	1.290	-1.216
H6	2.066	0.475

	C1	C2	F3	H4	H5	H6
C1		1.3185	1.3462	1.0783	2.0945	2.0668
C2	1.3185		2.3313	2.1387	1.0774	1.0764
F3	1.3462	2.3313		2.0144	2.6068	3.2957
H4	1.0783	2.1387	2.0144		3.0885	2.4751
H5	2.0945	1.0774	2.6068	3.0885		1.8603
H6	2.0668	1.0764	3.2957	2.4751	1.8603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.572	C1	C2	H6	118.960
C2	C1	F3	122.064	C2	C1	H4	126.034
F3	C1	H4	111.901	H5	C2	H6	119.468

All results from a given calculation for CH₂CHF (Ethene, fluoro-)

using model chemistry: B2PLYP=FULLultrafine/aug-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	-0.163
2	C	-0.881
3	F	-0.359
4	H	0.656
5	H	0.402
6	H	0.346

	x	y	z	Total
	1.182	0.797	0.000	1.426
CHELPG
AIM
ESP

	x	y	z
x	5.132	-0.433	0.002
y	-0.433	4.000	0.000
z	0.002	0.000	3.267

<r²>	43.034
(<r²>)^1/2	6.560

All results from a given calculation for CH2CHF (Ethene, fluoro-)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHF (Ethene, fluoro-)