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	hartrees
Energy at 0K	-216.990333
Energy at 298.15K	-216.984576
HF Energy	-217.138350
Nuclear repulsion energy	113.051604

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'	3205	3078	16.51	67.61	0.27	0.43
2	A'	3185	3058	12.64	68.28	0.24	0.38
3	A'	3115	2992	21.03	67.75	0.75	0.86
4	A'	3037	2916	29.70	152.65	0.03	0.06
5	A'	1770	1699	52.32	16.35	0.09	0.16
6	A'	1527	1466	6.61	26.17	0.68	0.81
7	A'	1449	1392	1.27	16.34	0.56	0.72
8	A'	1361	1307	1.54	10.44	0.59	0.74
9	A'	1299	1247	8.05	8.03	0.44	0.61
10	A'	1179	1132	116.46	2.12	0.39	0.56
11	A'	1130	1085	27.57	4.03	0.73	0.85
12	A'	941	903	8.08	3.46	0.27	0.43
13	A'	535	514	9.22	3.94	0.39	0.57
14	A'	292	280	1.81	0.19	0.37	0.54
15	A"	3085	2963	25.18	100.44	0.75	0.86
16	A"	1510	1450	6.25	17.52	0.75	0.86
17	A"	1077	1034	0.06	0.51	0.75	0.86
18	A"	959	921	40.58	0.24	0.75	0.86
19	A"	813	781	3.73	11.81	0.75	0.86
20	A"	287	275	0.01	0.57	0.75	0.86
21	A"	213	204	0.68	1.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.328	1.321	0.000
C2	0.000	0.620	0.000
C3	0.129	-0.701	0.000
F4	1.335	-1.309	0.000
H5	-2.161	0.609	0.000
H6	-1.438	1.965	0.882
H7	-1.438	1.965	-0.882
H8	0.905	1.225	0.000
H9	-0.690	-1.417	0.000

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5014	2.4918	3.7424	1.0955	1.0978	1.0978	2.2345	2.8108
C2	1.5014		1.3273	2.3458	2.1606	2.1574	2.1574	1.0883	2.1502
C3	2.4918	1.3273		1.3508	2.6376	3.2157	3.2157	2.0765	1.0870
F4	3.7424	2.3458	1.3508		3.9871	4.3802	4.3802	2.5702	2.0274
H5	1.0955	2.1606	2.6376	3.9871		1.7721	1.7721	3.1265	2.5033
H6	1.0978	2.1574	3.2157	4.3802	1.7721		1.7633	2.6099	3.5743
H7	1.0978	2.1574	3.2157	4.3802	1.7721	1.7633		2.6099	3.5743
H8	2.2345	1.0883	2.0765	2.5702	3.1265	2.6099	2.6099		3.0854
H9	2.8108	2.1502	1.0870	2.0274	2.5033	3.5743	3.5743	3.0854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.381	C1	C2	H8	118.409
C2	C1	H5	111.654	C2	C1	H6	111.255
C2	C1	H7	111.255	C2	C3	F4	122.306
C2	C3	H9	125.605	C3	C2	H8	118.210
F4	C3	H9	112.089	H5	C1	H6	107.797
H5	C1	H7	107.797	H6	C1	H7	106.865

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

using model chemistry: G3B3

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	-0.489
2	C	-0.135
3	C	0.151
4	F	-0.278
5	H	0.154
6	H	0.161
7	H	0.161
8	H	0.143
9	H	0.131

	x	y	z	Total
	-1.326	0.780	0.000	1.538
CHELPG
AIM
ESP

<r²>	96.011
(<r²>)^1/2	9.799

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

using model chemistry: G3B3

States and conformations

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