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	hartrees
Energy at 0K	-177.783517
Energy at 298.15K
HF Energy	-177.783517
Nuclear repulsion energy	67.451971

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'	3312	3312	1.33	40.56	0.70	0.82
2	A'	3242	3242	5.28	112.49	0.22	0.37
3	A'	3201	3201	1.22	71.53	0.10	0.18
4	A'	1737	1737	113.77	45.53	0.03	0.05
5	A'	1398	1398	4.87	4.54	0.31	0.47
6	A'	1325	1325	1.25	15.46	0.38	0.55
7	A'	1169	1169	108.54	2.48	0.16	0.28
8	A'	935	935	39.45	4.64	0.29	0.45
9	A'	478	478	3.88	1.39	0.55	0.71
10	A"	974	974	26.58	1.18	0.75	0.86
11	A"	920	920	56.33	2.90	0.75	0.86
12	A"	733	733	4.52	0.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.435
C2	1.187	-0.148
F3	-1.144	-0.275
H4	-0.188	1.505
H5	1.292	-1.228
H6	2.076	0.473

	C1	C2	F3	H4	H5	H6
C1		1.3217	1.3463	1.0869	2.1058	2.0763
C2	1.3217		2.3344	2.1496	1.0854	1.0845
F3	1.3463	2.3344		2.0204	2.6167	3.3059
H4	1.0869	2.1496	2.0204		3.1082	2.4881
H5	2.1058	1.0854	2.6167	3.1082		1.8726
H6	2.0763	1.0845	3.3059	2.4881	1.8726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.737	C1	C2	H6	118.957
C2	C1	F3	122.076	C2	C1	H4	126.094
F3	C1	H4	111.829	H5	C2	H6	119.306

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

using model chemistry: B1B95/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	1.949
2	C	0.693
3	F	-0.664
4	H	-0.600
5	H	-0.528
6	H	-0.849

	x	y	z	Total
	1.182	0.785	0.000	1.419
CHELPG
AIM
ESP

	x	y	z
x	5.182	-0.451	0.000
y	-0.451	4.061	0.000
z	0.000	0.000	3.265

<r²>	43.084
(<r²>)^1/2	6.564

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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