CCCBDB calculation results Page

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

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-217.093216
Energy at 298.15K
HF Energy	-217.093216
Nuclear repulsion energy	115.148791

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/6-31G

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'	3277	3153	11.47	54.38	0.72	0.84
2	A'	3188	3067	7.33	146.32	0.11	0.20
3	A'	3164	3044	15.49	50.31	0.50	0.67
4	A'	3043	2928	41.75	174.33	0.12	0.21
5	A'	1731	1665	2.80	13.13	0.12	0.21
6	A'	1547	1488	1.18	25.81	0.59	0.74
7	A'	1489	1432	4.48	12.54	0.47	0.64
8	A'	1417	1363	9.83	14.71	0.61	0.76
9	A'	1350	1299	0.10	17.91	0.42	0.59
10	A'	1122	1079	13.37	2.64	0.74	0.85
11	A'	997	959	42.14	5.31	0.74	0.85
12	A'	914	879	6.72	5.22	0.15	0.26
13	A'	595	573	4.61	2.11	0.75	0.85
14	A'	263	253	4.18	1.12	0.57	0.72
15	A"	3088	2971	41.77	107.77	0.75	0.86
16	A"	1233	1187	0.31	14.17	0.75	0.86
17	A"	1059	1019	5.75	1.18	0.75	0.86
18	A"	1040	1001	22.13	0.05	0.75	0.86
19	A"	991	954	51.47	0.79	0.75	0.86
20	A"	574	552	12.79	13.32	0.75	0.86
21	A"	160	154	4.08	6.41	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16120.1 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15509.2 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/6-31G

A	B	C
0.55008	0.19953	0.15060

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.963	-0.178	0.000
C2	0.000	0.971	0.000
C3	1.330	0.834	0.000
F4	-0.257	-1.436	0.000
H5	1.990	1.694	0.000
H6	1.790	-0.148	0.000
H7	-0.467	1.955	0.000
H8	-1.603	-0.168	0.890
H9	-1.603	-0.168	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4990	2.5066	1.4430	3.4969	2.7531	2.1899	1.0964	1.0964
C2	1.4990		1.3374	2.4208	2.1178	2.1109	1.0893	2.1581	2.1581
C3	2.5066	1.3374		2.7699	1.0845	1.0842	2.1183	3.2246	3.2246
F4	1.4430	2.4208	2.7699		3.8537	2.4183	3.3978	2.0527	2.0527
H5	3.4969	2.1178	1.0845	3.8537		1.8535	2.4710	4.1436	4.1436
H6	2.7531	2.1109	1.0842	2.4183	1.8535		3.0849	3.5076	3.5076
H7	2.1899	1.0893	2.1183	3.3978	2.4710	3.0849		2.5668	2.5668
H8	1.0964	2.1581	3.2246	2.0527	4.1436	3.5076	2.5668		1.7810
H9	1.0964	2.1581	3.2246	2.0527	4.1436	3.5076	2.5668	1.7810

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	124.095	C1	C2	H7	114.647
C2	C1	F4	110.724	C2	C1	H8	111.566
C2	C1	H9	111.566	C2	C3	H5	121.606
C2	C3	H6	120.959	C3	C2	H7	121.259
F4	C1	H8	107.079	F4	C1	H9	107.079
H5	C3	H6	117.434

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.008
2	C	-0.150
3	C	-0.309
4	F	-0.349
5	H	0.149
6	H	0.173
7	H	0.156
8	H	0.169
9	H	0.169

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

	x	y	z	Total
	-1.006	1.800	0.000	2.062
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	6.486	0.164	0.000
y	0.164	4.535	0.000
z	0.000	0.000	2.634

<r²> (average value of r²) Å²

<r²>	80.942
(<r²>)^1/2	8.997

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-217.092438
Energy at 298.15K
HF Energy	-217.092438
Nuclear repulsion energy	112.598608

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/6-31G

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	3256	3132	22.83	68.16	0.56	0.72
2	A	3189	3068	9.37	107.98	0.26	0.41
3	A	3163	3043	13.47	70.32	0.11	0.21
4	A	3123	3004	31.73	77.60	0.72	0.84
5	A	3060	2944	40.13	133.00	0.12	0.21
6	A	1723	1658	0.44	16.01	0.14	0.24
7	A	1554	1495	1.72	12.51	0.63	0.78
8	A	1505	1448	9.35	15.27	0.50	0.67
9	A	1402	1349	14.42	7.54	0.74	0.85
10	A	1353	1301	0.22	15.73	0.46	0.63
11	A	1255	1208	3.62	18.26	0.72	0.84
12	A	1189	1144	0.59	4.99	0.70	0.82
13	A	1057	1017	18.28	1.08	0.74	0.85
14	A	1004	966	10.27	1.07	0.47	0.64
15	A	998	960	22.79	2.73	0.75	0.86
16	A	991	954	101.68	3.75	0.44	0.61
17	A	934	899	21.36	7.33	0.25	0.40
18	A	656	632	7.96	8.12	0.67	0.80
19	A	431	414	2.45	5.10	0.49	0.66
20	A	310	298	8.89	5.28	0.75	0.86
21	A	106	102	1.42	7.13	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16129.2 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15517.9 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/6-31G

A	B	C
0.91389	0.13812	0.13325

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.589	0.471	0.301
C2	0.650	-0.364	0.261
C3	1.824	0.067	-0.220
F4	-1.682	-0.253	-0.330
H5	2.713	-0.554	-0.204
H6	1.938	1.061	-0.646
H7	0.554	-1.365	0.677
H8	-0.915	0.671	1.327
H9	-0.465	1.415	-0.236

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4947	2.5010	1.4544	3.4939	2.7621	2.1946	1.0951	1.0932
C2	1.4947		1.3400	2.4081	2.1231	2.1245	1.0875	2.1580	2.1578
C3	2.5010	1.3400		3.5217	1.0850	1.0873	2.1137	3.2028	2.6559
F4	1.4544	2.4081	3.5217		4.4069	3.8635	2.6922	2.0461	2.0668
H5	3.4939	2.1231	1.0850	4.4069		1.8456	2.4685	4.1236	3.7385
H6	2.7621	2.1245	1.0873	3.8635	1.8456		3.0903	3.4903	2.4627
H7	2.1946	1.0875	2.1137	2.6922	2.4685	3.0903		2.5931	3.0980
H8	1.0951	2.1580	3.2028	2.0461	4.1236	3.4903	2.5931		1.7884
H9	1.0932	2.1578	2.6559	2.0668	3.7385	2.4627	3.0980	1.7884

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	123.754	C1	C2	H7	115.499
C2	C1	F4	109.478	C2	C1	H8	111.944
C2	C1	H9	112.048	C2	C3	H5	121.862
C2	C3	H6	121.801	C3	C2	H7	120.733
F4	C1	H8	105.884	F4	C1	H9	107.597
H5	C3	H6	116.337

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.029
2	C	-0.104
3	C	-0.323
4	F	-0.354
5	H	0.159
6	H	0.152
7	H	0.171
8	H	0.166
9	H	0.161

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

	x	y	z	Total
	1.848	0.957	0.975	2.298
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	6.381	0.201	-0.905
y	0.201	4.250	-0.608
z	-0.905	-0.608	3.163

<r²> (average value of r²) Å²

<r²>	90.961
(<r²>)^1/2	9.537

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

using model chemistry: TPSSh/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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All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: TPSSh/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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