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 HSEh1PBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-216.941010
Energy at 298.15K
HF Energy	-216.941010
Nuclear repulsion energy	116.229695

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 HSEh1PBE/daug-cc-pVDZ

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'	3275	3275	4.19	54.63	0.70	0.83
2	A'	3181	3181	4.72	187.64	0.12	0.21
3	A'	3169	3169	8.20	24.78	0.68	0.81
4	A'	3039	3039	34.28	199.44	0.09	0.16
5	A'	1734	1734	6.24	46.20	0.05	0.10
6	A'	1463	1463	5.42	13.29	0.50	0.67
7	A'	1433	1433	8.44	8.61	0.39	0.57
8	A'	1390	1390	8.83	3.17	0.63	0.77
9	A'	1305	1305	0.20	20.26	0.22	0.36
10	A'	1133	1133	61.57	1.57	0.74	0.85
11	A'	1004	1004	35.65	4.51	0.65	0.78
12	A'	923	923	3.03	5.97	0.04	0.07
13	A'	606	606	6.72	1.55	0.66	0.79
14	A'	257	257	2.19	1.34	0.41	0.58
15	A"	3084	3084	18.81	89.35	0.75	0.86
16	A"	1249	1249	0.01	3.75	0.75	0.86
17	A"	1036	1036	11.89	1.30	0.75	0.86
18	A"	1011	1011	4.84	0.10	0.75	0.86
19	A"	972	972	49.83	1.93	0.75	0.86
20	A"	561	561	11.75	1.24	0.75	0.86
21	A"	178	178	3.17	0.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16000.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16000.7 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 HSEh1PBE/daug-cc-pVDZ

A	B	C
0.57706	0.19921	0.15238

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

Geometric Data calculated at HSEh1PBE/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.204	0.000
C2	0.000	0.950	0.000
C3	1.328	0.852	0.000
F4	-0.270	-1.420	0.000
H5	1.956	1.742	0.000
H6	1.823	-0.118	0.000
H7	-0.486	1.930	0.000
H8	-1.590	-0.184	0.892
H9	-1.590	-0.184	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4897	2.5047	1.3896	3.4912	2.7668	2.1817	1.1018	1.1018
C2	1.4897		1.3320	2.3847	2.1103	2.1126	1.0936	2.1466	2.1466
C3	2.5047	1.3320		2.7778	1.0888	1.0893	2.1099	3.2226	3.2226
F4	1.3896	2.3847	2.7778		3.8666	2.4642	3.3561	2.0158	2.0158
H5	3.4912	2.1103	1.0888	3.8666		1.8653	2.4486	4.1324	4.1324
H6	2.7668	2.1126	1.0893	2.4642	1.8653		3.0859	3.5276	3.5276
H7	2.1817	1.0936	2.1099	3.3561	2.4486	3.0859		2.5459	2.5459
H8	1.1018	2.1466	3.2226	2.0158	4.1324	3.5276	2.5459		1.7830
H9	1.1018	2.1466	3.2226	2.0158	4.1324	3.5276	2.5459	1.7830

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	125.064	C1	C2	H7	114.376
C2	C1	F4	111.781	C2	C1	H8	110.965
C2	C1	H9	110.965	C2	C3	H5	120.989
C2	C3	H6	121.177	C3	C2	H7	120.560
F4	C1	H8	107.458	F4	C1	H9	107.458
H5	C3	H6	117.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.707
2	C	1.926
3	C	0.774
4	F	-0.737
5	H	-0.906
6	H	-0.638
7	H	-0.901
8	H	-0.113
9	H	-0.113

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

	x	y	z	Total
	-0.916	1.516	0.000	1.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.317	-0.318	0.000
y	-0.318	-25.615	0.000
z	0.000	0.000	-25.420

Traceless
	x	y	z
x	4.201	-0.318	0.000
y	-0.318	-2.247	0.000
z	0.000	0.000	-1.954

Polar
3z²-r²	-3.908
x²-y²	4.298
xy	-0.318
xz	0.000
yz	0.000

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

	x	y	z
x	7.623	0.364	0.000
y	0.364	5.810	0.000
z	0.000	0.000	4.816

<r²> (average value of r²) Å²

<r²>	80.665
(<r²>)^1/2	8.981

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-216.940758
Energy at 298.15K
HF Energy	-216.940758
Nuclear repulsion energy	113.948992

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 HSEh1PBE/daug-cc-pVDZ

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	3258	3258	9.47	63.35	0.60	0.75
2	A	3186	3186	5.98	114.93	0.22	0.36
3	A	3158	3158	7.49	87.86	0.09	0.17
4	A	3119	3119	18.00	67.39	0.71	0.83
5	A	3055	3055	30.42	147.10	0.07	0.14
6	A	1730	1730	0.45	47.41	0.07	0.13
7	A	1474	1474	6.39	3.68	0.56	0.71
8	A	1444	1444	16.22	10.00	0.53	0.69
9	A	1363	1363	12.03	4.66	0.21	0.35
10	A	1307	1307	0.10	14.15	0.31	0.47
11	A	1250	1250	4.50	6.90	0.68	0.81
12	A	1177	1177	2.94	1.11	0.41	0.58
13	A	1041	1041	110.43	5.08	0.58	0.73
14	A	1029	1029	37.02	2.91	0.67	0.80
15	A	988	988	21.00	1.99	0.34	0.51
16	A	981	981	41.22	2.42	0.11	0.19
17	A	923	923	2.20	2.99	0.13	0.23
18	A	660	660	7.76	1.64	0.28	0.43
19	A	433	433	2.40	3.63	0.31	0.47
20	A	331	331	7.54	1.24	0.73	0.85
21	A	115	115	0.97	2.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16010.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16010.9 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 HSEh1PBE/daug-cc-pVDZ

A	B	C
0.91857	0.14192	0.13777

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

Geometric Data calculated at HSEh1PBE/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.427	0.329
C2	0.644	-0.379	0.251
C3	1.799	0.094	-0.220
F4	-1.641	-0.223	-0.354
H5	2.703	-0.514	-0.233
H6	1.881	1.112	-0.604
H7	0.577	-1.404	0.624
H8	-0.944	0.546	1.369
H9	-0.475	1.418	-0.127

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4891	2.4878	1.4012	3.4843	2.7424	2.1996	1.1005	1.0986
C2	1.4891		1.3333	2.3692	2.1185	2.1179	1.0927	2.1516	2.1511
C3	2.4878	1.3333		3.4571	1.0894	1.0916	2.1090	3.2015	2.6330
F4	1.4012	2.3692	3.4571		4.3551	3.7757	2.6964	2.0117	2.0265
H5	3.4843	2.1185	1.0894	4.3551		1.8594	2.4583	4.1213	3.7206
H6	2.7424	2.1179	1.0916	3.7757	1.8594		3.0889	3.4921	2.4236
H7	2.1996	1.0927	2.1090	2.6964	2.4583	3.0889		2.5829	3.1044
H8	1.1005	2.1516	3.2015	2.0117	4.1213	3.4921	2.5829		1.7942
H9	1.0986	2.1511	2.6330	2.0265	3.7206	2.4236	3.1044	1.7942

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	123.541	C1	C2	H7	116.007
C2	C1	F4	110.076	C2	C1	H8	111.496
C2	C1	H9	111.578	C2	C3	H5	121.627
C2	C3	H6	121.393	C3	C2	H7	120.443
F4	C1	H8	106.428	F4	C1	H9	107.711
H5	C3	H6	116.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.194
2	C	1.763
3	C	0.842
4	F	-0.428
5	H	-0.834
6	H	-0.776
7	H	-0.867
8	H	-0.244
9	H	-0.651

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

	x	y	z	Total
	1.559	0.745	0.883	1.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.911	-1.186	-2.076
y	-1.186	-22.672	-1.047
z	-2.076	-1.047	-25.024

Traceless
	x	y	z
x	-2.064	-1.186	-2.076
y	-1.186	2.796	-1.047
z	-2.076	-1.047	-0.732

Polar
3z²-r²	-1.464
x²-y²	-3.239
xy	-1.186
xz	-2.076
yz	-1.047

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

	x	y	z
x	7.627	0.228	-0.630
y	0.228	5.600	-0.222
z	-0.630	-0.222	5.151

<r²> (average value of r²) Å²

<r²>	89.342
(<r²>)^1/2	9.452

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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