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	hartrees
Energy at 0K	-216.915533
Energy at 298.15K
HF Energy	-216.728021
Nuclear repulsion energy	113.139182

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'	3244	3078	13.94	66.71	0.27	0.42
2	A'	3222	3057	10.40	64.00	0.24	0.38
3	A'	3154	2992	20.21	66.44	0.75	0.86
4	A'	3074	2916	26.15	139.32	0.02	0.04
5	A'	1775	1684	52.77	12.13	0.07	0.14
6	A'	1548	1469	6.68	24.97	0.68	0.81
7	A'	1469	1394	1.62	13.38	0.58	0.74
8	A'	1373	1303	1.59	9.19	0.59	0.74
9	A'	1311	1244	7.59	7.80	0.43	0.60
10	A'	1186	1125	105.10	2.56	0.43	0.61
11	A'	1143	1085	33.35	3.34	0.74	0.85
12	A'	951	903	8.13	3.63	0.27	0.42
13	A'	538	510	9.26	3.97	0.39	0.56
14	A'	293	278	1.94	0.14	0.36	0.53
15	A"	3133	2972	22.62	93.77	0.75	0.86
16	A"	1531	1452	6.26	17.18	0.75	0.86
17	A"	1092	1036	0.15	0.57	0.75	0.86
18	A"	965	915	42.96	0.24	0.75	0.86
19	A"	813	771	3.96	11.38	0.75	0.86
20	A"	289	274	0.02	0.55	0.75	0.86
21	A"	210	199	0.64	1.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.329	1.315	0.000
C2	0.000	0.622	0.000
C3	0.128	-0.700	0.000
F4	1.337	-1.305	0.000
H5	-2.155	0.598	0.000
H6	-1.441	1.956	0.881
H7	-1.441	1.956	-0.881
H8	0.903	1.226	0.000
H9	-0.688	-1.414	0.000

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4994	2.4868	3.7385	1.0934	1.0948	1.0948	2.2339	2.8043
C2	1.4994		1.3277	2.3454	2.1547	2.1526	2.1526	1.0861	2.1494
C3	2.4868	1.3277		1.3520	2.6257	3.2081	3.2081	2.0754	1.0846
F4	3.7385	2.3454	1.3520		3.9765	4.3739	4.3739	2.5681	2.0273
H5	1.0934	2.1547	2.6257	3.9765		1.7688	1.7688	3.1211	2.4905
H6	1.0948	2.1526	3.2081	4.3739	1.7688		1.7613	2.6084	3.5644
H7	1.0948	2.1526	3.2081	4.3739	1.7688	1.7613		2.6084	3.5644
H8	2.2339	1.0861	2.0754	2.5681	3.1211	2.6084	2.6084		3.0823
H9	2.8043	2.1494	1.0846	2.0273	2.4905	3.5644	3.5644	3.0823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.083	C1	C2	H8	118.668
C2	C1	H5	111.452	C2	C1	H6	111.187
C2	C1	H7	111.187	C2	C3	F4	122.151
C2	C3	H9	125.701	C3	C2	H8	118.249
F4	C3	H9	112.148	H5	C1	H6	107.862
H5	C1	H7	107.862	H6	C1	H7	107.099

All results from a given calculation for CH₃CHCHF (trans-1-Fluoro-1-propene)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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	-0.502
2	C	-0.162
3	C	0.160
4	F	-0.294
5	H	0.160
6	H	0.168
7	H	0.168
8	H	0.159
9	H	0.144

	x	y	z	Total
	-1.375	0.790	0.000	1.586
CHELPG
AIM
ESP

	x	y	z
x	4.775	-0.720	-0.000
y	-0.720	6.242	0.001
z	-0.000	0.001	2.961

<r²>	95.899
(<r²>)^1/2	9.793

All results from a given calculation for CH3CHCHF (trans-1-Fluoro-1-propene)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CHCHF (trans-1-Fluoro-1-propene)