CCCBDB calculation results Page

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

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-217.158459
Energy at 298.15K
HF Energy	-217.158459
Nuclear repulsion energy	115.809430

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/6-31+G**

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	3139	7.52	58.28	0.72	0.84
2	A'	3173	3054	5.25	163.64	0.14	0.25
3	A'	3154	3036	15.29	52.36	0.49	0.66
4	A'	3037	2923	38.03	174.03	0.12	0.21
5	A'	1716	1652	5.44	35.85	0.05	0.09
6	A'	1506	1450	2.24	17.11	0.62	0.76
7	A'	1459	1404	4.27	10.87	0.41	0.59
8	A'	1409	1356	16.46	9.22	0.74	0.85
9	A'	1319	1270	0.27	19.16	0.25	0.41
10	A'	1117	1076	45.74	1.62	0.73	0.84
11	A'	1000	963	55.05	5.93	0.72	0.84
12	A'	906	872	3.94	5.67	0.05	0.10
13	A'	599	576	6.35	2.25	0.73	0.84
14	A'	249	240	2.63	1.35	0.55	0.71
15	A"	3078	2963	25.64	101.20	0.75	0.86
16	A"	1252	1205	0.11	7.25	0.75	0.86
17	A"	1038	999	17.15	1.03	0.75	0.86
18	A"	1019	981	13.62	0.08	0.75	0.86
19	A"	956	920	48.40	2.99	0.75	0.86
20	A"	553	533	13.38	3.34	0.75	0.86
21	A"	166	160	3.73	1.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15982.8 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 15383.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31+G**

A	B	C
0.57122	0.19785	0.15116

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-0.202	0.000
C2	0.000	0.957	0.000
C3	1.332	0.855	0.000
F4	-0.268	-1.427	0.000
H5	1.960	1.740	0.000
H6	1.823	-0.112	0.000
H7	-0.483	1.934	0.000
H8	-1.591	-0.191	0.891
H9	-1.591	-0.191	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4982	2.5150	1.4025	3.4988	2.7748	2.1860	1.0972	1.0972
C2	1.4982		1.3356	2.3984	2.1110	2.1133	1.0900	2.1541	2.1541
C3	2.5150	1.3356		2.7868	1.0851	1.0851	2.1109	3.2294	3.2294
F4	1.4025	2.3984	2.7868		3.8719	2.4697	3.3675	2.0182	2.0182
H5	3.4988	2.1110	1.0851	3.8719		1.8571	2.4509	4.1389	4.1389
H6	2.7748	2.1133	1.0851	2.4697	1.8571		3.0827	3.5291	3.5291
H7	2.1860	1.0900	2.1109	3.3675	2.4509	3.0827		2.5561	2.5561
H8	1.0972	2.1541	3.2294	2.0182	4.1389	3.5291	2.5561		1.7813
H9	1.0972	2.1541	3.2294	2.0182	4.1389	3.5291	2.5561	1.7813

picture of Allyl Fluoride state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.018	C1	C2	H7	114.339
C2	C1	F4	111.507	C2	C1	H8	111.252
C2	C1	H9	111.252	C2	C3	H5	121.048
C2	C3	H6	121.271	C3	C2	H7	120.643
F4	C1	H8	107.045	F4	C1	H9	107.045
H5	C3	H6	117.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.006
3	C	-0.319
4	F	-0.320
5	H	0.151
6	H	0.172
7	H	0.153
8	H	0.158
9	H	0.158

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.953	1.671	0.000	1.924
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.282	0.255	0.000
y	0.255	5.161	0.000
z	0.000	0.000	4.248

<r²> (average value of r²) Å²

<r²>	81.118
(<r²>)^1/2	9.007

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-217.158768
Energy at 298.15K
HF Energy	-217.158768
Nuclear repulsion energy	113.539152

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/6-31+G**

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	3243	3122	14.92	70.75	0.60	0.75
2	A	3176	3057	8.25	117.18	0.26	0.41
3	A	3153	3035	12.22	77.64	0.15	0.26
4	A	3114	2997	22.68	78.24	0.73	0.84
5	A	3054	2940	35.20	127.74	0.10	0.18
6	A	1712	1648	0.33	40.44	0.06	0.12
7	A	1518	1461	2.83	6.28	0.72	0.83
8	A	1472	1417	12.88	14.38	0.49	0.66
9	A	1386	1334	20.02	6.90	0.46	0.63
10	A	1321	1271	0.16	15.25	0.32	0.49
11	A	1257	1210	3.68	13.04	0.68	0.81
12	A	1181	1137	2.11	1.33	0.59	0.74
13	A	1029	990	17.08	0.62	0.74	0.85
14	A	1004	967	150.26	8.96	0.53	0.69
15	A	983	946	4.56	2.00	0.06	0.11
16	A	969	932	54.83	2.44	0.69	0.82
17	A	926	891	6.04	4.06	0.16	0.28
18	A	653	628	7.79	2.36	0.47	0.64
19	A	423	407	2.74	3.85	0.43	0.61
20	A	323	311	8.56	1.76	0.75	0.86
21	A	114	110	1.13	3.49	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16005.0 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 15404.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31+G**

A	B	C
0.90593	0.14087	0.13690

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.435	0.333
C2	0.649	-0.378	0.259
C3	1.803	0.092	-0.225
F4	-1.647	-0.229	-0.358
H5	2.705	-0.514	-0.237
H6	1.886	1.101	-0.621
H7	0.582	-1.393	0.645
H8	-0.954	0.554	1.364
H9	-0.481	1.418	-0.131

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4952	2.4952	1.4159	3.4889	2.7488	2.2016	1.0957	1.0939
C2	1.4952		1.3373	2.3822	2.1193	2.1198	1.0885	2.1579	2.1567
C3	2.4952	1.3373		3.4680	1.0856	1.0876	2.1106	3.2160	2.6427
F4	1.4159	2.3822	3.4680		4.3629	3.7843	2.7078	2.0147	2.0304
H5	3.4889	2.1193	1.0856	4.3629		1.8507	2.4612	4.1337	3.7264
H6	2.7488	2.1198	1.0876	3.7843	1.8507		3.0866	3.5083	2.4375
H7	2.2016	1.0885	2.1106	2.7078	2.4612	3.0866		2.5820	3.1038
H8	1.0957	2.1579	3.2160	2.0147	4.1337	3.5083	2.5820		1.7910
H9	1.0939	2.1567	2.6427	2.0304	3.7264	2.4375	3.1038	1.7910

picture of Allyl Fluoride state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.412	C1	C2	H7	115.996
C2	C1	F4	109.804	C2	C1	H8	111.868
C2	C1	H9	111.880	C2	C3	H5	121.672
C2	C3	H6	121.555	C3	C2	H7	120.584
F4	C1	H8	105.967	F4	C1	H9	107.295
H5	C3	H6	116.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.172
2	C	0.042
3	C	-0.338
4	F	-0.305
5	H	0.158
6	H	0.151
7	H	0.164
8	H	0.153
9	H	0.147

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.705	0.844	0.973	2.137
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.260	0.324	-0.725
y	0.324	5.063	-0.296
z	-0.725	-0.296	4.613

<r²> (average value of r²) Å²

<r²>	89.866
(<r²>)^1/2	9.480

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

using model chemistry: TPSSh/6-31+G**

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

using model chemistry: TPSSh/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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