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/cc-pVQZ

	hartrees
Energy at 0K	-217.168971
Energy at 298.15K
HF Energy	-217.168971
Nuclear repulsion energy	116.766325

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/cc-pVQZ

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	3256	4.46	51.85	0.69	0.82
2	A'	3173	3173	4.51	176.16	0.12	0.22
3	A'	3159	3159	8.78	23.77	0.72	0.84
4	A'	3034	3034	34.04	177.20	0.09	0.17
5	A'	1744	1744	6.24	31.25	0.09	0.17
6	A'	1502	1502	5.36	11.66	0.51	0.68
7	A'	1456	1456	7.67	9.42	0.48	0.65
8	A'	1426	1426	9.01	3.24	0.74	0.85
9	A'	1326	1326	0.20	18.40	0.25	0.41
10	A'	1147	1147	57.58	1.50	0.75	0.85
11	A'	1024	1024	40.03	4.46	0.70	0.82
12	A'	916	916	1.29	4.93	0.06	0.12
13	A'	618	618	7.13	1.70	0.71	0.83
14	A'	269	269	2.12	1.27	0.50	0.66
15	A"	3074	3074	21.82	82.85	0.75	0.86
16	A"	1282	1282	0.04	4.15	0.75	0.86
17	A"	1058	1058	10.93	1.42	0.75	0.86
18	A"	1030	1030	5.70	0.05	0.75	0.86
19	A"	978	978	50.07	1.79	0.75	0.86
20	A"	569	569	11.10	2.82	0.75	0.86
21	A"	178	178	2.89	1.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16109.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16109.2 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/cc-pVQZ

A	B	C
0.58781	0.19931	0.15311

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

Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.214	0.000
C2	0.000	0.947	0.000
C3	1.318	0.863	0.000
F4	-0.267	-1.419	0.000
H5	1.932	1.752	0.000
H6	1.820	-0.095	0.000
H7	-0.490	1.915	0.000
H8	-1.578	-0.188	0.885
H9	-1.578	-0.188	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4916	2.4979	1.3782	3.4770	2.7581	2.1756	1.0936	1.0936
C2	1.4916		1.3208	2.3816	2.0928	2.0970	1.0850	2.1360	2.1360
C3	2.4979	1.3208		2.7783	1.0806	1.0810	2.0923	3.2054	3.2054
F4	1.3782	2.3816	2.7783		3.8589	2.4714	3.3420	2.0043	2.0043
H5	3.4770	2.0928	1.0806	3.8589		1.8502	2.4276	4.1069	4.1069
H6	2.7581	2.0970	1.0810	2.4714	1.8502		3.0621	3.5123	3.5123
H7	2.1756	1.0850	2.0923	3.3420	2.4276	3.0621		2.5281	2.5281
H8	1.0936	2.1360	3.2054	2.0043	4.1069	3.5123	2.5281		1.7694
H9	1.0936	2.1360	3.2054	2.0043	4.1069	3.5123	2.5281	1.7694

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	125.180	C1	C2	H7	114.285
C2	C1	F4	112.110	C2	C1	H8	110.488
C2	C1	H9	110.488	C2	C3	H5	120.939
C2	C3	H6	121.325	C3	C2	H7	120.535
F4	C1	H8	107.802	F4	C1	H9	107.802
H5	C3	H6	117.736

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.360
2	C	-0.130
3	C	-0.073
4	F	-0.277
5	H	0.051
6	H	0.042
7	H	0.055
8	H	-0.014
9	H	-0.014

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

	x	y	z	Total
	-0.906	1.469	0.000	1.726
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.123	-0.285	0.000
y	-0.285	-25.291	0.000
z	0.000	0.000	-25.098

Traceless
	x	y	z
x	4.071	-0.285	0.000
y	-0.285	-2.180	0.000
z	0.000	0.000	-1.891

Polar
3z²-r²	-3.781
x²-y²	4.167
xy	-0.285
xz	0.000
yz	0.000

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

	x	y	z
x	7.294	0.334	0.000
y	0.334	5.397	0.000
z	0.000	0.000	4.255

<r²> (average value of r²) Å²

<r²>	80.108
(<r²>)^1/2	8.950

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVQZ

	hartrees
Energy at 0K	-217.168578
Energy at 298.15K
HF Energy	-217.168578
Nuclear repulsion energy	114.571975

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/cc-pVQZ

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	3241	3241	9.69	60.44	0.57	0.73
2	A	3175	3175	5.38	116.38	0.23	0.37
3	A	3150	3150	8.39	74.78	0.10	0.19
4	A	3101	3101	20.99	64.15	0.72	0.84
5	A	3047	3047	32.10	133.39	0.08	0.14
6	A	1741	1741	0.78	31.50	0.11	0.19
7	A	1510	1510	4.03	4.04	0.63	0.77
8	A	1470	1470	19.40	8.86	0.59	0.75
9	A	1401	1401	10.94	3.77	0.27	0.43
10	A	1327	1327	0.09	13.81	0.32	0.48
11	A	1280	1280	4.60	8.04	0.67	0.80
12	A	1190	1190	2.60	1.14	0.63	0.77
13	A	1061	1061	123.37	4.91	0.59	0.74
14	A	1046	1046	20.31	2.00	0.73	0.85
15	A	998	998	10.44	1.36	0.23	0.37
16	A	987	987	49.45	1.56	0.38	0.55
17	A	939	939	3.15	2.68	0.14	0.25
18	A	665	665	7.66	2.16	0.43	0.60
19	A	445	445	2.15	3.61	0.38	0.55
20	A	339	339	7.23	1.80	0.75	0.86
21	A	113	113	1.01	3.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16112.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16112.8 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 wB97X-D/cc-pVQZ

A	B	C
0.94152	0.14294	0.13839

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

Geometric Data calculated at wB97X-D/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.429	0.316
C2	0.646	-0.378	0.243
C3	1.794	0.092	-0.213
F4	-1.638	-0.225	-0.342
H5	2.690	-0.512	-0.221
H6	1.879	1.104	-0.592
H7	0.574	-1.395	0.611
H8	-0.924	0.566	1.352
H9	-0.474	1.407	-0.148

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4908	2.4803	1.3879	3.4696	2.7305	2.1923	1.0926	1.0911
C2	1.4908		1.3219	2.3629	2.1008	2.1008	1.0842	2.1412	2.1435
C3	2.4803	1.3219		3.4492	1.0811	1.0833	2.0927	3.1722	2.6226
F4	1.3879	2.3629	3.4492		4.3397	3.7685	2.6781	2.0013	2.0143
H5	3.4696	2.1008	1.0811	4.3397		1.8455	2.4392	4.0868	3.7018
H6	2.7305	2.1008	1.0833	3.7685	1.8455		3.0650	3.4536	2.4141
H7	2.1923	1.0842	2.0927	2.6781	2.4392	3.0650		2.5768	3.0870
H8	1.0926	2.1412	3.1722	2.0013	4.0868	3.4536	2.5768		1.7781
H9	1.0911	2.1435	2.6226	2.0143	3.7018	2.4141	3.0870	1.7781

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	123.618	C1	C2	H7	115.828
C2	C1	F4	110.282	C2	C1	H8	111.023
C2	C1	H9	111.294	C2	C3	H5	121.585
C2	C3	H6	121.408	C3	C2	H7	120.545
F4	C1	H8	106.972	F4	C1	H9	108.094
H5	C3	H6	117.006

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.378
2	C	-0.126
3	C	-0.059
4	F	-0.284
5	H	0.059
6	H	0.023
7	H	0.068
8	H	-0.032
9	H	-0.026

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

	x	y	z	Total
	1.469	0.734	0.842	1.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.586	-1.147	-1.932
y	-1.147	-22.422	-1.009
z	-1.932	-1.009	-24.719

Traceless
	x	y	z
x	-2.015	-1.147	-1.932
y	-1.147	2.731	-1.009
z	-1.932	-1.009	-0.716

Polar
3z²-r²	-1.431
x²-y²	-3.164
xy	-1.147
xz	-1.932
yz	-1.009

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

	x	y	z
x	7.181	0.247	-0.687
y	0.247	5.222	-0.315
z	-0.687	-0.315	4.609

<r²> (average value of r²) Å²

<r²>	88.583
(<r²>)^1/2	9.412

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

using model chemistry: wB97X-D/cc-pVQZ

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/cc-pVQZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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