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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-216.958502
Energy at 298.15K
HF Energy	-216.958502
Nuclear repulsion energy	115.900302

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 PBEPBE/cc-pVTZ

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'	3170	3148	5.57	59.62	0.69	0.82
2	A'	3084	3063	3.23	160.32	0.11	0.21
3	A'	3067	3046	11.89	57.42	0.44	0.61
4	A'	2928	2908	36.62	202.50	0.10	0.18
5	A'	1667	1655	6.44	23.24	0.12	0.21
6	A'	1436	1426	5.54	16.45	0.49	0.66
7	A'	1396	1387	4.95	11.78	0.49	0.66
8	A'	1359	1349	8.45	7.69	0.70	0.83
9	A'	1273	1264	0.06	16.66	0.29	0.45
10	A'	1096	1088	48.78	1.77	0.75	0.86
11	A'	978	971	38.18	4.86	0.67	0.80
12	A'	890	884	1.70	3.14	0.09	0.16
13	A'	593	589	5.25	1.70	0.72	0.84
14	A'	255	253	1.86	1.29	0.50	0.67
15	A"	2958	2938	25.84	102.93	0.75	0.86
16	A"	1217	1209	0.02	6.20	0.75	0.86
17	A"	1003	996	8.18	0.79	0.75	0.86
18	A"	987	981	10.59	0.07	0.75	0.86
19	A"	912	906	40.84	0.77	0.75	0.86
20	A"	541	537	10.77	4.97	0.75	0.86
21	A"	181	180	2.31	3.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15495.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15388.4 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 PBEPBE/cc-pVTZ

A	B	C
0.57526	0.19753	0.15127

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.206	0.000
C2	0.000	0.954	0.000
C3	1.330	0.859	0.000
F4	-0.271	-1.429	0.000
H5	1.959	1.748	0.000
H6	1.823	-0.113	0.000
H7	-0.490	1.933	0.000
H8	-1.594	-0.178	0.891
H9	-1.594	-0.178	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4937	2.5082	1.3945	3.4973	2.7661	2.1860	1.1050	1.1050
C2	1.4937		1.3331	2.3979	2.1142	2.1125	1.0949	2.1484	2.1484
C3	2.5082	1.3331		2.7918	1.0895	1.0900	2.1131	3.2274	3.2274
F4	1.3945	2.3979	2.7918		3.8812	2.4732	3.3689	2.0271	2.0271
H5	3.4973	2.1142	1.0895	3.8812		1.8657	2.4566	4.1387	4.1387
H6	2.7661	2.1125	1.0900	2.4732	1.8657		3.0883	3.5320	3.5320
H7	2.1860	1.0949	2.1131	3.3689	2.4566	3.0883		2.5434	2.5434
H8	1.1050	2.1484	3.2274	2.0271	4.1387	3.5320	2.5434		1.7828
H9	1.1050	2.1484	3.2274	2.0271	4.1387	3.5320	2.5434	1.7828

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	124.972	C1	C2	H7	114.352
C2	C1	F4	112.202	C2	C1	H8	110.633
C2	C1	H9	110.633	C2	C3	H5	121.230
C2	C3	H6	121.019	C3	C2	H7	120.676
F4	C1	H8	107.827	F4	C1	H9	107.827
H5	C3	H6	117.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.142
2	C	-0.138
3	C	-0.253
4	F	-0.206
5	H	0.111
6	H	0.117
7	H	0.105
8	H	0.061
9	H	0.061

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

	x	y	z	Total
	-0.881	1.345	0.000	1.607
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.528	-0.334	0.000
y	-0.334	-25.278	0.000
z	0.000	0.000	-25.283

Traceless
	x	y	z
x	3.753	-0.334	0.000
y	-0.334	-1.873	0.000
z	0.000	0.000	-1.880

Polar
3z²-r²	-3.761
x²-y²	3.750
xy	-0.334
xz	0.000
yz	0.000

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

	x	y	z
x	7.451	0.396	0.000
y	0.396	5.459	0.000
z	0.000	0.000	3.945

<r²> (average value of r²) Å²

<r²>	81.043
(<r²>)^1/2	9.002

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-216.957656
Energy at 298.15K
HF Energy	-216.957656
Nuclear repulsion energy	113.620987

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 PBEPBE/cc-pVTZ

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	3151	3129	11.84	70.60	0.58	0.73
2	A	3078	3057	6.28	134.40	0.24	0.38
3	A	3063	3042	10.13	77.28	0.12	0.21
4	A	2997	2976	24.03	76.07	0.67	0.81
5	A	2944	2924	34.62	149.70	0.09	0.17
6	A	1662	1651	0.81	23.95	0.14	0.24
7	A	1445	1435	3.20	6.53	0.58	0.73
8	A	1409	1399	14.23	10.75	0.60	0.75
9	A	1338	1328	10.04	3.94	0.47	0.64
10	A	1273	1265	0.12	12.63	0.40	0.57
11	A	1219	1210	4.12	10.11	0.68	0.81
12	A	1143	1135	2.12	1.04	0.72	0.84
13	A	1001	994	54.00	2.90	0.54	0.70
14	A	991	984	80.82	3.59	0.70	0.82
15	A	959	952	3.18	1.17	0.13	0.23
16	A	927	921	45.31	0.73	0.49	0.66
17	A	901	895	2.27	2.55	0.20	0.33
18	A	638	634	7.09	3.03	0.55	0.71
19	A	423	420	2.46	4.15	0.45	0.62
20	A	316	314	6.51	2.87	0.75	0.86
21	A	113	112	0.84	4.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15495.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15388.6 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 PBEPBE/cc-pVTZ

A	B	C
0.92348	0.14073	0.13641

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.432	0.321
C2	0.647	-0.378	0.249
C3	1.807	0.089	-0.218
F4	-1.653	-0.227	-0.347
H5	2.711	-0.520	-0.224
H6	1.894	1.107	-0.605
H7	0.573	-1.402	0.626
H8	-0.929	0.570	1.366
H9	-0.468	1.421	-0.145

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4923	2.4939	1.4072	3.4918	2.7484	2.2004	1.1035	1.1013
C2	1.4923		1.3344	2.3808	2.1220	2.1188	1.0940	2.1523	2.1528
C3	2.4939	1.3344		3.4764	1.0903	1.0925	2.1118	3.1978	2.6370
F4	1.4072	2.3808	3.4764		4.3755	3.7985	2.6985	2.0233	2.0393
H5	3.4918	2.1220	1.0903	4.3755		1.8600	2.4645	4.1191	3.7256
H6	2.7484	2.1188	1.0925	3.7985	1.8600		3.0916	3.4848	2.4271
H7	2.2004	1.0940	2.1118	2.6985	2.4645	3.0916		2.5868	3.1059
H8	1.1035	2.1523	3.1978	2.0233	4.1191	3.4848	2.5868		1.7945
H9	1.1013	2.1528	2.6370	2.0393	3.7256	2.4271	3.1059	1.7945

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	123.738	C1	C2	H7	115.744
C2	C1	F4	110.356	C2	C1	H8	111.136
C2	C1	H9	111.315	C2	C3	H5	121.805
C2	C3	H6	121.310	C3	C2	H7	120.508
F4	C1	H8	106.769	F4	C1	H9	108.152
H5	C3	H6	116.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.138
2	C	-0.109
3	C	-0.241
4	F	-0.219
5	H	0.116
6	H	0.104
7	H	0.108
8	H	0.054
9	H	0.048

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

	x	y	z	Total
	1.392	0.659	0.791	1.732
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.647	-1.037	-1.740
y	-1.037	-22.708	-0.922
z	-1.740	-0.922	-24.858

Traceless
	x	y	z
x	-1.864	-1.037	-1.740
y	-1.037	2.545	-0.922
z	-1.740	-0.922	-0.681

Polar
3z²-r²	-1.362
x²-y²	-2.939
xy	-1.037
xz	-1.740
yz	-0.922

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

	x	y	z
x	7.330	0.142	-0.793
y	0.142	5.234	-0.422
z	-0.793	-0.422	4.354

<r²> (average value of r²) Å²

<r²>	89.814
(<r²>)^1/2	9.477

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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