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	hartrees
Energy at 0K	-177.695422
Energy at 298.15K
HF Energy	-177.695422
Nuclear repulsion energy	67.097596

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'	3194	3158	1.22	43.29	0.70	0.82
2	A'	3120	3085	5.94	147.57	0.19	0.31
3	A'	3098	3063	1.86	51.20	0.12	0.21
4	A'	1654	1635	110.38	38.19	0.03	0.05
5	A'	1359	1344	4.63	5.05	0.28	0.43
6	A'	1287	1272	1.60	15.21	0.39	0.56
7	A'	1129	1116	100.53	2.69	0.22	0.36
8	A'	904	894	40.21	5.08	0.31	0.48
9	A'	470	464	3.40	1.47	0.53	0.69
10	A"	926	916	34.04	0.78	0.75	0.86
11	A"	843	834	46.64	3.10	0.75	0.86
12	A"	706	698	5.62	0.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.436
C2	1.194	-0.143
F3	-1.151	-0.281
H4	-0.195	1.510
H5	1.306	-1.225
H6	2.084	0.482

	C1	C2	F3	H4	H5	H6
C1		1.3265	1.3560	1.0910	2.1136	2.0842
C2	1.3265		2.3484	2.1584	1.0886	1.0876
F3	1.3560	2.3484		2.0298	2.6322	3.3233
H4	1.0910	2.1584	2.0298		3.1201	2.4997
H5	2.1136	1.0886	2.6322	3.1201		1.8763
H6	2.0842	1.0876	3.3233	2.4997	1.8763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.818	C1	C2	H6	119.055
C2	C1	F3	122.188	C2	C1	H4	126.175
F3	C1	H4	111.637	H5	C2	H6	119.127

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

using model chemistry: PBEPBEultrafine/aug-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	-0.111
2	C	-0.768
3	F	-0.327
4	H	0.593
5	H	0.338
6	H	0.275

	x	y	z	Total
	1.086	0.739	0.000	1.314
CHELPG
AIM
ESP

	x	y	z
x	5.404	-0.420	0.000
y	-0.420	4.218	0.000
z	0.000	0.000	3.390

<r²>	43.550
(<r²>)^1/2	6.599

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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