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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

	hartrees
Energy at 0K	-216.273753
Energy at 298.15K
HF Energy	-215.845746
Nuclear repulsion energy	114.107162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3112	11.12
2	A'	3146	3031	8.26
3	A'	3122	3009	12.19
4	A'	3030	2920	33.52
5	A'	1708	1645	1.04
6	A'	1562	1505	0.32
7	A'	1490	1435	4.28
8	A'	1423	1372	10.19
9	A'	1346	1297	0.19
10	A'	1122	1082	9.04
11	A'	991	954	37.70
12	A'	906	873	8.65
13	A'	596	574	5.79
14	A'	278	268	5.26
15	A"	3074	2962	36.37
16	A"	1229	1184	0.05
17	A"	1075	1036	10.40
18	A"	1006	970	21.95
19	A"	949	914	37.40
20	A"	567	546	9.01
21	A"	148	142	4.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.977	-0.178	0.000
C2	0.000	0.978	0.000
C3	1.344	0.839	0.000
F4	-0.258	-1.447	0.000
H5	2.007	1.707	0.000
H6	1.815	-0.145	0.000
H7	-0.467	1.970	0.000
H8	-1.616	-0.176	0.898
H9	-1.616	-0.176	-0.898

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5140	2.5347	1.4588	3.5300	2.7928	2.2079	1.1019	1.1019
C2	1.5140		1.3514	2.4390	2.1353	2.1347	1.0964	2.1794	2.1794
C3	2.5347	1.3514		2.7918	1.0920	1.0912	2.1354	3.2557	3.2557
F4	1.4588	2.4390	2.7918		3.8831	2.4481	3.4236	2.0655	2.0655
H5	3.5300	2.1353	1.0920	3.8831		1.8621	2.4882	4.1808	4.1808
H6	2.7928	2.1347	1.0912	2.4481	1.8621		3.1119	3.5469	3.5469
H7	2.2079	1.0964	2.1354	3.4236	2.4882	3.1119		2.5946	2.5946
H8	1.1019	2.1794	3.2557	2.0655	4.1808	3.5469	2.5946		1.7958
H9	1.1019	2.1794	3.2557	2.0655	4.1808	3.5469	2.5946	1.7958

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)

using model chemistry: QCISD/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.299	C1	C2	H7	114.575
C2	C1	F4	110.245	C2	C1	H8	111.882
C2	C1	H9	111.882	C2	C3	H5	121.469
C2	C3	H6	121.476	C3	C2	H7	121.125
F4	C1	H8	106.709	F4	C1	H9	106.709
H5	C3	H6	117.055

	hartrees
Energy at 0K	-216.272786
Energy at 298.15K
HF Energy	-215.845068
Nuclear repulsion energy	111.683014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3091	21.72
2	A	3149	3035	6.52
3	A	3118	3004	12.18
4	A	3088	2976	29.48
5	A	3036	2925	31.03
6	A	1702	1640	0.28
7	A	1561	1504	0.84
8	A	1501	1446	9.59
9	A	1406	1355	16.44
10	A	1344	1295	0.10
11	A	1251	1205	2.14
12	A	1188	1145	1.22
13	A	1026	989	20.99
14	A	1001	965	41.01
15	A	999	963	27.93
16	A	952	918	44.60
17	A	932	898	12.59
18	A	638	615	6.83
19	A	438	422	2.26
20	A	318	306	8.68
21	A	97	93	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.592	0.483	0.288
C2	0.652	-0.371	0.253
C3	1.846	0.065	-0.211
F4	-1.701	-0.258	-0.317
H5	2.738	-0.565	-0.193
H6	1.974	1.069	-0.628
H7	0.540	-1.382	0.657
H8	-0.908	0.722	1.316
H9	-0.468	1.414	-0.287

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5097	2.5238	1.4642	3.5241	2.7878	2.2132	1.1012	1.1008
C2	1.5097		1.3531	2.4235	2.1416	2.1446	1.0945	2.1813	2.1748
C3	2.5238	1.3531		3.5629	1.0921	1.0950	2.1335	3.2170	2.6790
F4	1.4642	2.4235	3.5629		4.4507	3.9199	2.6896	2.0625	2.0773
H5	3.5241	2.1416	1.0921	4.4507		1.8558	2.4934	4.1503	3.7681
H6	2.7878	2.1446	1.0950	3.9199	1.8558		3.1172	3.4941	2.4898
H7	2.2132	1.0945	2.1335	2.6896	2.4934	3.1172		2.6383	3.1181
H8	1.1012	2.1813	3.2170	2.0625	4.1503	3.4941	2.6383		1.8000
H9	1.1008	2.1748	2.6790	2.0773	3.7681	2.4898	3.1181	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.576	C1	C2	H7	115.465
C2	C1	F4	109.152	C2	C1	H8	112.386
C2	C1	H9	111.879	C2	C3	H5	121.921
C2	C3	H6	121.980	C3	C2	H7	120.943
F4	C1	H8	106.158	F4	C1	H9	107.317
H5	C3	H6	116.099

All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: QCISD/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)