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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.154227
Energy at 298.15K
HF Energy	-217.154227
Nuclear repulsion energy	116.708343

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 wB97X-D/aug-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'	3258	3116	4.68	52.04	0.70	0.82
2	A'	3175	3037	4.44	178.88	0.11	0.20
3	A'	3161	3024	9.02	24.04	0.74	0.85
4	A'	3038	2906	33.58	180.15	0.09	0.16
5	A'	1743	1668	6.53	42.81	0.05	0.09
6	A'	1501	1436	5.56	11.11	0.52	0.69
7	A'	1458	1395	7.38	9.73	0.37	0.53
8	A'	1423	1361	9.83	2.48	0.67	0.80
9	A'	1326	1269	0.24	19.87	0.22	0.36
10	A'	1145	1096	59.34	1.45	0.68	0.81
11	A'	1023	978	41.32	4.53	0.67	0.80
12	A'	916	876	1.49	6.24	0.03	0.06
13	A'	617	590	7.35	1.59	0.67	0.80
14	A'	268	256	2.18	1.30	0.42	0.59
15	A"	3077	2944	19.30	80.60	0.75	0.86
16	A"	1279	1223	0.01	3.59	0.75	0.86
17	A"	1057	1011	11.04	1.40	0.75	0.86
18	A"	1028	983	6.91	0.14	0.75	0.86
19	A"	979	936	50.16	2.45	0.75	0.86
20	A"	568	543	11.73	1.17	0.75	0.86
21	A"	176	168	3.08	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16107.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15407.9 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.58673	0.19924	0.15300

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.213	0.000
C2	0.000	0.948	0.000
C3	1.319	0.862	0.000
F4	-0.266	-1.420	0.000
H5	1.933	1.752	0.000
H6	1.820	-0.095	0.000
H7	-0.490	1.916	0.000
H8	-1.578	-0.189	0.885
H9	-1.578	-0.189	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4915	2.4986	1.3805	3.4776	2.7593	2.1755	1.0937	1.0937
C2	1.4915		1.3214	2.3825	2.0932	2.0979	1.0852	2.1372	2.1372
C3	2.4986	1.3214		2.7787	1.0808	1.0813	2.0929	3.2066	3.2066
F4	1.3805	2.3825	2.7787		3.8595	2.4713	3.3435	2.0048	2.0048
H5	3.4776	2.0932	1.0808	3.8595		1.8509	2.4278	4.1084	4.1084
H6	2.7593	2.0979	1.0813	2.4713	1.8509		3.0630	3.5131	3.5131
H7	2.1755	1.0852	2.0929	3.3435	2.4278	3.0630		2.5302	2.5302
H8	1.0937	2.1372	3.2066	2.0048	4.1084	3.5131	2.5302		1.7707
H9	1.0937	2.1372	3.2066	2.0048	4.1084	3.5131	2.5302	1.7707

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	125.205	C1	C2	H7	114.272
C2	C1	F4	112.050	C2	C1	H8	110.585
C2	C1	H9	110.585	C2	C3	H5	120.911
C2	C3	H6	121.329	C3	C2	H7	120.522
F4	C1	H8	107.684	F4	C1	H9	107.684
H5	C3	H6	117.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.132
2	C	-0.325
3	C	-0.993
4	F	-0.436
5	H	0.417
6	H	0.265
7	H	0.382
8	H	0.279
9	H	0.279

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

	x	y	z	Total
	-0.915	1.497	0.000	1.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.162	-0.273	0.000
y	-0.273	-25.455	0.000
z	0.000	0.000	-25.210

Traceless
	x	y	z
x	4.171	-0.273	0.000
y	-0.273	-2.269	0.000
z	0.000	0.000	-1.901

Polar
3z²-r²	-3.802
x²-y²	4.293
xy	-0.273
xz	0.000
yz	0.000

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

	x	y	z
x	7.442	0.342	0.000
y	0.342	5.682	0.000
z	0.000	0.000	4.761

<r²> (average value of r²) Å²

<r²>	80.217
(<r²>)^1/2	8.956

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.153988
Energy at 298.15K
HF Energy	-217.153988
Nuclear repulsion energy	114.512060

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 wB97X-D/aug-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	3242	3102	9.83	60.83	0.57	0.73
2	A	3177	3039	5.22	116.82	0.22	0.36
3	A	3152	3015	8.43	75.46	0.09	0.17
4	A	3105	2970	18.99	61.75	0.72	0.84
5	A	3051	2919	30.67	135.70	0.07	0.13
6	A	1740	1665	0.74	43.41	0.06	0.12
7	A	1510	1445	4.44	3.46	0.63	0.77
8	A	1470	1407	18.80	9.57	0.48	0.65
9	A	1398	1337	11.79	4.09	0.19	0.32
10	A	1327	1270	0.07	14.72	0.28	0.44
11	A	1277	1222	4.52	7.05	0.66	0.79
12	A	1189	1137	2.64	1.08	0.55	0.71
13	A	1056	1010	126.99	5.68	0.56	0.72
14	A	1044	999	23.10	2.21	0.72	0.83
15	A	998	955	13.79	1.80	0.24	0.39
16	A	987	944	47.78	2.17	0.38	0.55
17	A	939	898	3.06	3.54	0.09	0.16
18	A	665	636	7.84	1.58	0.26	0.41
19	A	444	425	2.24	3.53	0.29	0.45
20	A	340	325	7.40	1.11	0.74	0.85
21	A	114	109	1.01	2.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16112.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15413.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.93717	0.14289	0.13843

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.429	0.319
C2	0.646	-0.377	0.245
C3	1.793	0.092	-0.215
F4	-1.638	-0.226	-0.344
H5	2.690	-0.512	-0.224
H6	1.877	1.104	-0.596
H7	0.576	-1.394	0.615
H8	-0.928	0.563	1.354
H9	-0.475	1.408	-0.145

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4905	2.4802	1.3907	3.4697	2.7300	2.1926	1.0926	1.0912
C2	1.4905		1.3225	2.3638	2.1015	2.1015	1.0844	2.1427	2.1444
C3	2.4802	1.3225		3.4484	1.0813	1.0836	2.0936	3.1765	2.6235
F4	1.3907	2.3638	3.4484		4.3391	3.7663	2.6808	2.0019	2.0150
H5	3.4697	2.1015	1.0813	4.3391		1.8462	2.4401	4.0910	3.7029
H6	2.7300	2.1015	1.0836	3.7663	1.8462		3.0659	3.4587	2.4144
H7	2.1926	1.0844	2.0936	2.6808	2.4401	3.0659		2.5764	3.0882
H8	1.0926	2.1427	3.1765	2.0019	4.0910	3.4587	2.5764		1.7796
H9	1.0912	2.1444	2.6235	2.0150	3.7029	2.4144	3.0882	1.7796

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	123.584	C1	C2	H7	115.855
C2	C1	F4	110.208	C2	C1	H8	111.160
C2	C1	H9	111.381	C2	C3	H5	121.577
C2	C3	H6	121.390	C3	C2	H7	120.553
F4	C1	H8	106.832	F4	C1	H9	107.949
H5	C3	H6	117.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.025
2	C	-0.299
3	C	-0.938
4	F	-0.447
5	H	0.397
6	H	0.299
7	H	0.429
8	H	0.264
9	H	0.270

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

	x	y	z	Total
	1.512	0.752	0.858	1.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.723	-1.193	-2.026
y	-1.193	-22.516	-1.044
z	-2.026	-1.044	-24.834

Traceless
	x	y	z
x	-2.048	-1.193	-2.026
y	-1.193	2.762	-1.044
z	-2.026	-1.044	-0.714

Polar
3z²-r²	-1.429
x²-y²	-3.207
xy	-1.193
xz	-2.026
yz	-1.044

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

	x	y	z
x	7.423	0.249	-0.599
y	0.249	5.492	-0.210
z	-0.599	-0.210	5.076

<r²> (average value of r²) Å²

<r²>	88.681
(<r²>)^1/2	9.417

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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