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	hartrees
Energy at 0K	-9497.143193
Energy at 298.15K	-9497.137509
HF Energy	-217.154763
Nuclear repulsion energy	113.455221

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'	3181	3070	14.31	63.68	0.27	0.42
2	A'	3169	3058	11.08	67.43	0.22	0.37
3	A'	3105	2996	18.12	64.31	0.74	0.85
4	A'	3023	2917	27.74	151.44	0.03	0.06
5	A'	1756	1695	53.82	17.34	0.09	0.17
6	A'	1497	1444	5.97	21.67	0.66	0.79
7	A'	1418	1369	1.23	13.23	0.52	0.68
8	A'	1354	1306	0.44	10.84	0.57	0.73
9	A'	1284	1239	10.70	7.03	0.45	0.62
10	A'	1182	1140	123.93	1.59	0.16	0.28
11	A'	1123	1084	15.39	3.53	0.75	0.86
12	A'	930	897	7.13	3.34	0.23	0.37
13	A'	536	517	8.55	4.08	0.33	0.50
14	A'	289	279	1.79	0.25	0.39	0.56
15	A"	3072	2965	20.91	93.20	0.75	0.86
16	A"	1480	1428	5.17	13.61	0.75	0.86
17	A"	1066	1029	0.35	0.23	0.75	0.86
18	A"	965	931	35.23	0.12	0.75	0.86
19	A"	829	800	3.05	8.34	0.75	0.86
20	A"	289	279	0.01	0.49	0.75	0.86
21	A"	217	210	0.58	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.329	1.312	0.000
C2	0.000	0.619	0.000
C3	0.136	-0.699	0.000
F4	1.331	-1.302	0.000
H5	-2.156	0.596	0.000
H6	-1.442	1.956	0.880
H7	-1.442	1.956	-0.880
H8	0.900	1.228	0.000
H9	-0.683	-1.412	0.000

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4993	2.4879	3.7295	1.0941	1.0965	1.0965	2.2309	2.7999
C2	1.4993		1.3241	2.3365	2.1565	2.1550	2.1550	1.0870	2.1426
C3	2.4879	1.3241		1.3386	2.6327	3.2114	3.2114	2.0724	1.0865
F4	3.7295	2.3365	1.3386		3.9703	4.3680	4.3680	2.5661	2.0172
H5	1.0941	2.1565	2.6327	3.9703		1.7706	1.7706	3.1211	2.4906
H6	1.0965	2.1550	3.2114	4.3680	1.7706		1.7606	2.6060	3.5633
H7	1.0965	2.1550	3.2114	4.3680	1.7706	1.7606		2.6060	3.5633
H8	2.2309	1.0870	2.0724	2.5661	3.1211	2.6060	2.6060		3.0784
H9	2.7999	2.1426	1.0865	2.0172	2.4906	3.5633	3.5633	3.0784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.451	C1	C2	H8	118.347
C2	C1	H5	111.556	C2	C1	H6	111.291
C2	C1	H7	111.291	C2	C3	F4	122.683
C2	C3	H9	125.167	C3	C2	H8	118.202
F4	C3	H9	112.149	H5	C1	H6	107.850
H5	C1	H7	107.850	H6	C1	H7	106.788

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

using model chemistry: G4

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	-0.419
2	C	-0.108
3	C	0.036
4	F	-0.094
5	H	0.122
6	H	0.130
7	H	0.130
8	H	0.101
9	H	0.101

	x	y	z	Total
	-1.260	0.745	0.000	1.463
CHELPG
AIM
ESP

<r²>	95.491
(<r²>)^1/2	9.772

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

using model chemistry: G4

States and conformations

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