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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	-215.674858
Energy at 298.15K
HF Energy	-215.543984
Nuclear repulsion energy	116.135280

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'	3291	3133	4.72	43.00	0.70	0.83
2	A'	3210	3056	6.00	129.59	0.14	0.25
3	A'	3196	3042	5.05	26.66	0.66	0.79
4	A'	3062	2915	36.33	130.71	0.12	0.21
5	A'	1722	1640	2.31	5.96	0.08	0.15
6	A'	1592	1515	1.10	23.02	0.65	0.79
7	A'	1503	1431	6.91	10.72	0.53	0.69
8	A'	1446	1377	8.96	13.78	0.58	0.73
9	A'	1363	1297	0.16	15.41	0.43	0.60
10	A'	1139	1085	14.50	2.86	0.72	0.84
11	A'	1033	983	33.42	4.88	0.74	0.85
12	A'	907	863	2.72	4.73	0.16	0.28
13	A'	613	584	2.33	1.62	0.74	0.85
14	A'	307	293	4.77	0.75	0.51	0.67
15	A"	3091	2943	41.19	90.33	0.75	0.86
16	A"	1280	1219	0.15	14.57	0.75	0.86
17	A"	1090	1038	2.77	0.83	0.75	0.86
18	A"	1051	1001	24.89	0.06	0.75	0.86
19	A"	996	948	46.66	0.53	0.75	0.86
20	A"	591	563	13.69	14.04	0.75	0.86
21	A"	194	185	3.60	6.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.979	0.000
C2	-0.967	0.177	0.000
C3	-0.539	1.437	0.000
F4	1.339	-0.493	0.000
H5	-1.218	2.279	0.000
H6	0.523	1.642	0.000
H7	-2.020	-0.083	0.000
H8	-0.151	-1.605	0.887
H9	-0.151	-1.605	-0.887

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5069	2.4753	1.4249	3.4782	2.6733	2.2098	1.0955	1.0955
C2	1.5069		1.3307	2.4012	2.1170	2.0899	1.0848	2.1506	2.1506
C3	2.4753	1.3307		2.6927	1.0817	1.0817	2.1222	3.1916	3.1916
F4	1.4249	2.4012	2.6927		3.7710	2.2859	3.3841	2.0597	2.0597
H5	3.4782	2.1170	1.0817	3.7710		1.8536	2.4944	4.1238	4.1238
H6	2.6733	2.0899	1.0817	2.2859	1.8536		3.0732	3.4326	3.4326
H7	2.2098	1.0848	2.1222	3.3841	2.4944	3.0732		2.5681	2.5681
H8	1.0955	2.1506	3.1916	2.0597	4.1238	3.4326	2.5681		1.7735
H9	1.0955	2.1506	3.1916	2.0597	4.1238	3.4326	2.5681	1.7735

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

using model chemistry: B2PLYP=FULL/3-21G

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	121.339	C1	C2	H7	116.048
C2	C1	F4	109.947	C2	C1	H8	110.465
C2	C1	H9	110.465	C2	C3	H5	122.366
C2	C3	H6	119.716	C3	C2	H7	122.614
F4	C1	H8	108.915	F4	C1	H9	108.915
H5	C3	H6	117.917

	hartrees
Energy at 0K	-215.670633
Energy at 298.15K
HF Energy	-215.540001
Nuclear repulsion energy	113.003248

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	3261	3104	12.70	54.62	0.53	0.69
2	A	3206	3052	3.76	83.10	0.33	0.49
3	A	3174	3022	6.83	65.00	0.11	0.20
4	A	3109	2960	34.30	59.55	0.72	0.84
5	A	3066	2919	34.12	105.77	0.13	0.23
6	A	1719	1636	0.78	6.44	0.09	0.17
7	A	1592	1515	0.53	14.40	0.70	0.83
8	A	1527	1454	11.03	11.26	0.48	0.65
9	A	1444	1375	17.81	6.57	0.75	0.86
10	A	1362	1297	0.08	12.89	0.47	0.64
11	A	1289	1227	2.42	19.40	0.73	0.84
12	A	1198	1140	0.74	2.45	0.71	0.83
13	A	1066	1015	16.09	2.24	0.56	0.72
14	A	1059	1008	56.58	4.98	0.59	0.74
15	A	1029	979	6.52	1.07	0.75	0.85
16	A	988	941	54.15	0.39	0.62	0.77
17	A	938	893	8.61	3.78	0.15	0.26
18	A	638	608	10.01	9.91	0.73	0.84
19	A	454	433	2.08	5.08	0.47	0.64
20	A	301	287	6.15	3.72	0.75	0.86
21	A	99	95	1.64	7.48	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	0.485	0.235
C2	0.643	-0.377	0.200
C3	1.845	0.059	-0.173
F4	-1.706	-0.253	-0.261
H5	2.720	-0.578	-0.142
H6	1.999	1.073	-0.528
H7	0.498	-1.394	0.549
H8	-0.811	0.785	1.265
H9	-0.444	1.387	-0.367

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5036	2.5040	1.4287	3.4956	2.7611	2.1931	1.0951	1.0937
C2	1.5036		1.3324	2.3970	2.1149	2.1151	1.0847	2.1444	2.1480
C3	2.5040	1.3324		3.5662	1.0828	1.0854	2.1090	3.1064	2.6533
F4	1.4287	2.3970	3.5662		4.4399	3.9449	2.6105	2.0511	2.0722
H5	3.4956	2.1149	1.0828	4.4399		1.8425	2.4662	4.0382	3.7313
H6	2.7611	2.1151	1.0854	3.9449	1.8425		3.0823	3.3456	2.4685
H7	2.1931	1.0847	2.1090	2.6105	2.4662	3.0823		2.6408	3.0754
H8	1.0951	2.1444	3.1064	2.0511	4.0382	3.3456	2.6408		1.7774
H9	1.0937	2.1480	2.6533	2.0722	3.7313	2.4685	3.0754	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.891	C1	C2	H7	114.879
C2	C1	F4	109.632	C2	C1	H8	110.225
C2	C1	H9	110.593	C2	C3	H5	121.912
C2	C3	H6	121.708	C3	C2	H7	121.173
F4	C1	H8	107.992	F4	C1	H9	109.760
H5	C3	H6	116.380

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

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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