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/TZVP

	hartrees
Energy at 0K	-217.225536
Energy at 298.15K
HF Energy	-217.225536
Nuclear repulsion energy	116.169380

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/TZVP

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'	3236	3118	6.27	54.81	0.71	0.83
2	A'	3152	3037	4.44	161.62	0.13	0.23
3	A'	3134	3020	13.02	49.14	0.48	0.65
4	A'	3014	2905	37.67	188.68	0.11	0.20
5	A'	1713	1650	5.18	26.57	0.07	0.14
6	A'	1504	1449	3.81	15.55	0.59	0.74
7	A'	1458	1405	4.24	11.69	0.43	0.60
8	A'	1414	1362	14.70	10.95	0.69	0.81
9	A'	1323	1275	0.18	18.51	0.28	0.44
10	A'	1120	1079	42.55	1.89	0.75	0.86
11	A'	1002	966	53.83	5.44	0.70	0.82
12	A'	903	870	3.05	4.35	0.08	0.15
13	A'	605	583	6.51	2.03	0.75	0.85
14	A'	256	246	2.38	1.39	0.56	0.72
15	A"	3049	2939	28.87	96.31	0.75	0.86
16	A"	1257	1212	0.18	9.19	0.75	0.86
17	A"	1042	1004	17.48	1.00	0.75	0.86
18	A"	1024	986	9.18	0.04	0.75	0.86
19	A"	959	924	45.41	1.35	0.75	0.86
20	A"	555	535	11.35	5.14	0.75	0.86
21	A"	168	162	3.33	2.45	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15942.5 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 15363.8 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/TZVP

A	B	C
0.57710	0.19848	0.15192

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.206	0.000
C2	0.000	0.953	0.000
C3	1.325	0.859	0.000
F4	-0.266	-1.425	0.000
H5	1.949	1.744	0.000
H6	1.820	-0.105	0.000
H7	-0.488	1.926	0.000
H8	-1.586	-0.186	0.889
H9	-1.586	-0.186	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4946	2.5057	1.3955	3.4889	2.7660	2.1800	1.0963	1.0963
C2	1.4946		1.3280	2.3935	2.1037	2.1055	1.0885	2.1453	2.1453
C3	2.5057	1.3280		2.7834	1.0836	1.0836	2.1036	3.2174	3.2174
F4	1.3955	2.3935	2.7834		3.8670	2.4691	3.3589	2.0165	2.0165
H5	3.4889	2.1037	1.0836	3.8670		1.8534	2.4443	4.1247	4.1247
H6	2.7660	2.1055	1.0836	2.4691	1.8534		3.0746	3.5209	3.5209
H7	2.1800	1.0885	2.1036	3.3589	2.4443	3.0746		2.5410	2.5410
H8	1.0963	2.1453	3.2174	2.0165	4.1247	3.5209	2.5410		1.7771
H9	1.0963	2.1453	3.2174	2.0165	4.1247	3.5209	2.5410	1.7771

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	125.082	C1	C2	H7	114.199
C2	C1	F4	111.778	C2	C1	H8	110.861
C2	C1	H9	110.861	C2	C3	H5	121.134
C2	C3	H6	121.302	C3	C2	H7	120.720
F4	C1	H8	107.443	F4	C1	H9	107.443
H5	C3	H6	117.564

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.052
2	C	-0.141
3	C	-0.232
4	F	-0.248
5	H	0.111
6	H	0.130
7	H	0.117
8	H	0.105
9	H	0.105

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

	x	y	z	Total
	-0.929	1.605	0.000	1.855
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	7.232	0.298	0.000
y	0.298	5.078	0.000
z	0.000	0.000	3.928

<r²> (average value of r²) Å²

<r²>	80.701
(<r²>)^1/2	8.983

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-217.225472
Energy at 298.15K
HF Energy	-217.225472
Nuclear repulsion energy	113.907854

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/TZVP

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	3218	3101	13.90	65.60	0.58	0.74
2	A	3152	3038	7.68	117.81	0.25	0.40
3	A	3131	3018	10.98	81.04	0.13	0.24
4	A	3086	2974	24.88	74.45	0.70	0.82
5	A	3031	2921	36.39	138.59	0.10	0.18
6	A	1708	1646	0.42	27.94	0.09	0.17
7	A	1511	1457	2.45	6.59	0.63	0.78
8	A	1471	1418	15.14	11.96	0.51	0.68
9	A	1397	1346	16.66	5.40	0.49	0.66
10	A	1324	1276	0.08	14.47	0.35	0.52
11	A	1265	1219	3.56	12.91	0.68	0.81
12	A	1182	1139	2.21	1.33	0.73	0.84
13	A	1036	998	15.68	0.74	0.75	0.85
14	A	1010	973	140.24	7.34	0.55	0.71
15	A	983	948	5.05	1.43	0.12	0.22
16	A	974	939	50.99	1.00	0.64	0.78
17	A	926	892	5.23	3.03	0.15	0.26
18	A	658	635	7.01	3.12	0.55	0.71
19	A	425	409	2.45	4.03	0.48	0.65
20	A	325	313	7.46	2.49	0.75	0.86
21	A	115	111	1.05	4.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15963.9 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 15384.4 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/TZVP

A	B	C
0.91629	0.14156	0.13759

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.428	0.332
C2	0.649	-0.378	0.254
C3	1.797	0.093	-0.223
F4	-1.645	-0.224	-0.356
H5	2.699	-0.509	-0.237
H6	1.879	1.103	-0.613
H7	0.583	-1.395	0.633
H8	-0.942	0.542	1.367
H9	-0.474	1.415	-0.121

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4924	2.4872	1.4079	3.4801	2.7411	2.1961	1.0949	1.0929
C2	1.4924		1.3296	2.3790	2.1118	2.1118	1.0870	2.1489	2.1488
C3	2.4872	1.3296		3.4593	1.0841	1.0861	2.1029	3.1992	2.6299
F4	1.4079	2.3790	3.4593		4.3548	3.7747	2.7039	2.0121	2.0276
H5	3.4801	2.1118	1.0841	4.3548		1.8472	2.4539	4.1154	3.7123
H6	2.7411	2.1118	1.0861	3.7747	1.8472		3.0782	3.4920	2.4242
H7	2.1961	1.0870	2.1029	2.7039	2.4539	3.0782		2.5719	3.0949
H8	1.0949	2.1489	3.1992	2.0121	4.1154	3.4920	2.5719		1.7872
H9	1.0929	2.1488	2.6299	2.0276	3.7123	2.4242	3.0949	1.7872

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	123.513	C1	C2	H7	115.841
C2	C1	F4	110.186	C2	C1	H8	111.388
C2	C1	H9	111.500	C2	C3	H5	121.742
C2	C3	H6	121.582	C3	C2	H7	120.638
F4	C1	H8	106.345	F4	C1	H9	107.680
H5	C3	H6	116.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.026
2	C	-0.096
3	C	-0.242
4	F	-0.248
5	H	0.116
6	H	0.116
7	H	0.129
8	H	0.100
9	H	0.099

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

	x	y	z	Total
	1.625	0.785	0.930	2.030
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	7.074	0.278	-0.794
y	0.278	4.954	-0.389
z	-0.794	-0.389	4.323

<r²> (average value of r²) Å²

<r²>	89.356
(<r²>)^1/2	9.453

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

using model chemistry: TPSSh/TZVP

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/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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