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	hartrees
Energy at 0K	-177.902235
Energy at 298.15K
HF Energy	-177.902235
Nuclear repulsion energy	67.543482

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'	3257	3257	1.54	40.05	0.67	0.80
2	A'	3197	3197	5.20	113.84	0.23	0.37
3	A'	3163	3163	1.08	67.80	0.10	0.19
4	A'	1706	1706	110.50	43.28	0.03	0.05
5	A'	1415	1415	5.13	5.44	0.24	0.39
6	A'	1334	1334	1.68	17.28	0.35	0.51
7	A'	1165	1165	101.15	2.03	0.22	0.36
8	A'	937	937	48.69	5.03	0.29	0.45
9	A'	487	487	3.94	1.45	0.54	0.70
10	A"	965	965	31.41	1.19	0.75	0.86
11	A"	899	899	50.71	3.69	0.75	0.86
12	A"	730	730	4.72	0.50	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.434
C2	1.186	-0.139
F3	-1.143	-0.281
H4	-0.194	1.498
H5	1.297	-1.214
H6	2.070	0.479

	C1	C2	F3	H4	H5	H6
C1		1.3173	1.3485	1.0813	2.0972	2.0707
C2	1.3173		2.3332	2.1412	1.0802	1.0790
F3	1.3485	2.3332		2.0166	2.6122	3.3020
H4	1.0813	2.1412	2.0166		3.0947	2.4830
H5	2.0972	1.0802	2.6122	3.0947		1.8608
H6	2.0707	1.0790	3.3020	2.4830	1.8608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.719	C1	C2	H6	119.239
C2	C1	F3	122.146	C2	C1	H4	126.140
F3	C1	H4	111.714	H5	C2	H6	119.042

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

using model chemistry: B3LYPultrafine/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	0.208
2	C	-1.420
3	F	-0.809
4	H	0.997
5	H	0.614
6	H	0.409

	x	y	z	Total
	1.179	0.789	0.000	1.418
CHELPG
AIM
ESP

	x	y	z
x	5.226	-0.442	0.000
y	-0.442	4.080	0.000
z	0.000	0.000	3.326

<r²>	43.103
(<r²>)^1/2	6.565

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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