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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	-216.781543
Energy at 298.15K
HF Energy	-216.012835
Nuclear repulsion energy	116.779824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3283	3.96
2	A'	3199	3199	5.27
3	A'	3184	3184	6.50
4	A'	3073	3073	32.16
5	A'	1747	1747	3.18
6	A'	1530	1530	2.73
7	A'	1477	1477	8.25
8	A'	1453	1453	11.76
9	A'	1333	1333	0.35
10	A'	1176	1176	61.19
11	A'	1037	1037	27.87
12	A'	929	929	1.66
13	A'	619	619	7.09
14	A'	271	271	2.36
15	A"	3113	3113	22.44
16	A"	1300	1300	0.08
17	A"	1069	1069	14.71
18	A"	1030	1030	11.93
19	A"	969	969	40.36
20	A"	569	569	9.43
21	A"	172	172	3.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.210	0.000
C2	0.000	0.951	0.000
C3	1.324	0.847	0.000
F4	-0.267	-1.410	0.000
H5	1.949	1.728	0.000
H6	1.810	-0.117	0.000
H7	-0.477	1.924	0.000
H8	-1.582	-0.185	0.884
H9	-1.582	-0.185	-0.884

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4956	2.5012	1.3770	3.4808	2.7539	2.1847	1.0913	1.0913
C2	1.4956		1.3281	2.3759	2.0978	2.1014	1.0838	2.1390	2.1390
C3	2.5012	1.3281		2.7615	1.0799	1.0797	2.0983	3.2082	3.2082
F4	1.3770	2.3759	2.7615		3.8414	2.4462	3.3408	2.0025	2.0025
H5	3.4808	2.0978	1.0799	3.8414		1.8505	2.4331	4.1119	4.1119
H6	2.7539	2.1014	1.0797	2.4462	1.8505		3.0651	3.5055	3.5055
H7	2.1847	1.0838	2.0983	3.3408	2.4331	3.0651		2.5405	2.5405
H8	1.0913	2.1390	3.2082	2.0025	4.1119	3.5055	2.5405		1.7682
H9	1.0913	2.1390	3.2082	2.0025	4.1119	3.5055	2.5405	1.7682

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

using model chemistry: CCD/Def2TZVPP

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	124.590	C1	C2	H7	114.834
C2	C1	F4	111.542	C2	C1	H8	110.588
C2	C1	H9	110.588	C2	C3	H5	120.849
C2	C3	H6	121.212	C3	C2	H7	120.576
F4	C1	H8	107.885	F4	C1	H9	107.885
H5	C3	H6	117.939

	hartrees
Energy at 0K	-216.781252
Energy at 298.15K
HF Energy	-216.012672
Nuclear repulsion energy	114.523001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3266	9.31
2	A	3201	3201	4.59
3	A	3174	3174	7.03
4	A	3136	3136	20.26
5	A	3083	3083	29.85
6	A	1744	1744	0.33
7	A	1535	1535	2.40
8	A	1492	1492	20.93
9	A	1426	1426	12.71
10	A	1334	1334	0.07
11	A	1302	1302	3.64
12	A	1204	1204	3.75
13	A	1108	1108	120.14
14	A	1040	1040	26.56
15	A	1004	1004	2.86
16	A	981	981	41.87
17	A	944	944	1.93
18	A	668	668	6.90
19	A	440	440	1.98
20	A	341	341	6.67
21	A	114	114	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	0.423	0.324
C2	0.645	-0.385	0.245
C3	1.794	0.099	-0.215
F4	-1.635	-0.219	-0.349
H5	2.693	-0.500	-0.234
H6	1.868	1.113	-0.585
H7	0.580	-1.405	0.604
H8	-0.934	0.546	1.358
H9	-0.470	1.405	-0.125

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4942	2.4848	1.3845	3.4745	2.7282	2.1988	1.0904	1.0893
C2	1.4942		1.3292	2.3616	2.1068	2.1048	1.0830	2.1442	2.1411
C3	2.4848	1.3292		3.4462	1.0803	1.0822	2.0989	3.1807	2.6153
F4	1.3845	2.3616	3.4462		4.3387	3.7553	2.6873	1.9979	2.0113
H5	3.4745	2.1068	1.0803	4.3387		1.8454	2.4466	4.0967	3.6940
H6	2.7282	2.1048	1.0822	3.7553	1.8454		3.0680	3.4567	2.4007
H7	2.1988	1.0830	2.0989	2.6873	2.4466	3.0680		2.5818	3.0871
H8	1.0904	2.1442	3.1807	1.9979	4.0967	3.4567	2.5818		1.7760
H9	1.0893	2.1411	2.6153	2.0113	3.6940	2.4007	3.0871	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.193	C1	C2	H7	116.201
C2	C1	F4	110.190	C2	C1	H8	111.153
C2	C1	H9	110.973	C2	C3	H5	121.596
C2	C3	H6	121.248	C3	C2	H7	120.597
F4	C1	H8	107.060	F4	C1	H9	108.202
H5	C3	H6	117.155

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

using model chemistry: CCD/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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