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	hartrees
Energy at 0K	-177.899593
Energy at 298.15K
HF Energy	-177.899593
Nuclear repulsion energy	67.457712

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'	3263	3143	2.10	39.96	0.69	0.81
2	A'	3204	3086	7.39	115.84	0.26	0.42
3	A'	3168	3052	0.92	67.70	0.17	0.29
4	A'	1712	1649	106.42	26.94	0.05	0.10
5	A'	1418	1367	4.21	4.24	0.38	0.55
6	A'	1341	1292	1.88	16.55	0.50	0.67
7	A'	1165	1123	108.78	1.81	0.25	0.40
8	A'	936	901	47.93	4.75	0.36	0.53
9	A'	490	472	3.98	2.29	0.68	0.81
10	A"	967	932	36.70	1.42	0.75	0.86
11	A"	892	859	56.25	1.79	0.75	0.86
12	A"	728	701	3.68	2.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.435
C2	1.187	-0.138
F3	-1.144	-0.283
H4	-0.197	1.499
H5	1.299	-1.213
H6	2.074	0.479

	C1	C2	F3	H4	H5	H6
C1		1.3180	1.3510	1.0825	2.0986	2.0748
C2	1.3180		2.3362	2.1439	1.0815	1.0805
F3	1.3510	2.3362		2.0183	2.6147	3.3078
H4	1.0825	2.1439	2.0183		3.0980	2.4902
H5	2.0986	1.0815	2.6147	3.0980		1.8616
H6	2.0748	1.0805	3.3078	2.4902	1.8616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.683	C1	C2	H6	119.443
C2	C1	F3	122.158	C2	C1	H4	126.247
F3	C1	H4	111.594	H5	C2	H6	118.874

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

using model chemistry: B3LYPultrafine/TZVP

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	0.100
2	C	-0.269
3	F	-0.202
4	H	0.108
5	H	0.136
6	H	0.128

	x	y	z	Total
	1.258	0.886	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	4.851	-0.571	0.000
y	-0.571	3.504	0.000
z	0.000	0.000	2.426

<r²>	43.155
(<r²>)^1/2	6.569

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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