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	hartrees
Energy at 0K	-177.691293
Energy at 298.15K
HF Energy	-177.691293
Nuclear repulsion energy	67.159243

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'	3196	3174	1.93	45.16	0.71	0.83
2	A'	3115	3093	7.70	161.58	0.19	0.32
3	A'	3097	3076	2.99	33.45	0.23	0.37
4	A'	1661	1650	103.87	20.22	0.06	0.11
5	A'	1362	1353	4.21	3.55	0.51	0.68
6	A'	1290	1281	1.74	14.76	0.54	0.70
7	A'	1139	1132	94.40	1.96	0.16	0.28
8	A'	909	903	32.97	4.69	0.38	0.55
9	A'	470	467	3.45	1.70	0.61	0.76
10	A"	929	922	31.54	0.68	0.75	0.86
11	A"	837	832	45.96	1.53	0.75	0.86
12	A"	710	705	3.87	2.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.434
C2	1.193	-0.146
F3	-1.151	-0.276
H4	-0.187	1.509
H5	1.302	-1.229
H6	2.086	0.475

	C1	C2	F3	H4	H5	H6
C1		1.3267	1.3522	1.0917	2.1119	2.0862
C2	1.3267		2.3479	2.1552	1.0886	1.0876
F3	1.3522	2.3479		2.0291	2.6316	3.3229
H4	1.0917	2.1552	2.0291		3.1169	2.4966
H5	2.1119	1.0886	2.6316	3.1169		1.8765
H6	2.0862	1.0876	3.3229	2.4966	1.8765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.629	C1	C2	H6	119.231
C2	C1	F3	122.434	C2	C1	H4	125.758
F3	C1	H4	111.807	H5	C2	H6	119.141

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

using model chemistry: PBEPBEultrafine/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	0.105
2	C	-0.278
3	F	-0.149
4	H	0.083
5	H	0.120
6	H	0.119

	x	y	z	Total
	0.971	0.735	0.000	1.218
CHELPG
AIM
ESP

	x	y	z
x	4.972	-0.487	0.000
y	-0.487	3.777	0.000
z	0.000	0.000	2.407

<r²>	43.364
(<r²>)^1/2	6.585

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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