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	hartrees
Energy at 0K	-177.696132
Energy at 298.15K
HF Energy	-177.534688
Nuclear repulsion energy	67.008164

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'	3307	3307	1.41	38.86	0.69	0.82
2	A'	3249	3249	4.52	105.13	0.24	0.38
3	A'	3198	3198	0.82	81.04	0.10	0.17
4	A'	1704	1704	104.43	40.54	0.02	0.05
5	A'	1407	1407	4.80	5.86	0.28	0.44
6	A'	1328	1328	1.25	16.01	0.35	0.52
7	A'	1149	1149	95.81	2.21	0.21	0.34
8	A'	926	926	49.52	5.29	0.27	0.43
9	A'	479	479	4.03	1.50	0.54	0.70
10	A"	964	964	34.81	0.87	0.75	0.86
11	A"	916	916	47.50	3.41	0.75	0.86
12	A"	727	727	4.39	0.67	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.440
C2	1.195	-0.144
F3	-1.151	-0.282
H4	-0.195	1.510
H5	1.303	-1.226
H6	2.084	0.481

	C1	C2	F3	H4	H5	H6
C1		1.3303	1.3592	1.0877	2.1147	2.0843
C2	1.3303		2.3507	2.1609	1.0871	1.0865
F3	1.3592	2.3507		2.0315	2.6292	3.3241
H4	1.0877	2.1609	2.0315		3.1191	2.5007
H5	2.1147	1.0871	2.6292	3.1191		1.8770
H6	2.0843	1.0865	3.3241	2.5007	1.8770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.720	C1	C2	H6	118.840
C2	C1	F3	121.851	C2	C1	H4	126.383
F3	C1	H4	111.765	H5	C2	H6	119.440

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

using model chemistry: B2PLYP=FULLultrafine/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	1.969
2	C	0.733
3	F	-0.742
4	H	-0.596
5	H	-0.515
6	H	-0.849

	x	y	z	Total
	1.237	0.818	0.000	1.483
CHELPG
AIM
ESP

	x	y	z
x	5.263	-0.436	0.002
y	-0.436	4.096	0.000
z	0.002	0.000	3.330

<r²>	43.673
(<r²>)^1/2	6.609

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

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