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/6-31G(2df,p)

	hartrees
Energy at 0K	-217.079621
Energy at 298.15K
HF Energy	-217.079621
Nuclear repulsion energy	116.923446

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/6-31G(2df,p)

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'	3272	3272	5.45	49.43	0.72	0.84
2	A'	3188	3188	6.07	148.43	0.14	0.25
3	A'	3172	3172	8.65	24.87	0.69	0.82
4	A'	3017	3017	42.37	148.51	0.11	0.19
5	A'	1754	1754	4.36	18.27	0.14	0.24
6	A'	1511	1511	4.09	14.62	0.59	0.74
7	A'	1452	1452	9.88	14.39	0.52	0.68
8	A'	1433	1433	10.78	5.64	0.75	0.85
9	A'	1321	1321	0.21	16.95	0.37	0.54
10	A'	1166	1166	56.56	1.69	0.72	0.84
11	A'	1027	1027	25.75	4.63	0.72	0.84
12	A'	920	920	0.65	4.62	0.12	0.21
13	A'	615	615	5.13	1.40	0.72	0.84
14	A'	269	269	1.87	0.93	0.51	0.67
15	A"	3057	3057	37.28	90.54	0.75	0.86
16	A"	1282	1282	0.09	8.52	0.75	0.86
17	A"	1061	1061	11.61	0.59	0.75	0.86
18	A"	1036	1036	4.47	0.01	0.75	0.86
19	A"	973	973	39.38	0.39	0.75	0.86
20	A"	568	568	7.56	8.36	0.75	0.86
21	A"	181	181	2.32	4.33	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16137.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16137.0 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/6-31G(2df,p)

A	B	C
0.58415	0.20157	0.15419

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.215	0.000
C2	0.000	0.952	0.000
C3	1.320	0.846	0.000
F4	-0.266	-1.407	0.000
H5	1.956	1.724	0.000
H6	1.804	-0.123	0.000
H7	-0.487	1.925	0.000
H8	-1.587	-0.180	0.885
H9	-1.587	-0.180	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4964	2.4943	1.3680	3.4831	2.7428	2.1864	1.0989	1.0989
C2	1.4964		1.3240	2.3734	2.1033	2.0998	1.0879	2.1413	2.1413
C3	2.4943	1.3240		2.7554	1.0838	1.0839	2.1036	3.2078	3.2078
F4	1.3680	2.3734	2.7554		3.8392	2.4355	3.3387	2.0085	2.0085
H5	3.4831	2.1033	1.0838	3.8392		1.8532	2.4513	4.1192	4.1192
H6	2.7428	2.0998	1.0839	2.4355	1.8532		3.0724	3.5054	3.5054
H7	2.1864	1.0879	2.1036	3.3387	2.4513	3.0724		2.5351	2.5351
H8	1.0989	2.1413	3.2078	2.0085	4.1192	3.5054	2.5351		1.7709
H9	1.0989	2.1413	3.2078	2.0085	4.1192	3.5054	2.5351	1.7709

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	124.236	C1	C2	H7	114.647
C2	C1	F4	111.825	C2	C1	H8	110.245
C2	C1	H9	110.245	C2	C3	H5	121.429
C2	C3	H6	121.075	C3	C2	H7	121.117
F4	C1	H8	108.516	F4	C1	H9	108.516
H5	C3	H6	117.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	-0.069
3	C	-0.352
4	F	-0.163
5	H	0.140
6	H	0.153
7	H	0.127
8	H	0.129
9	H	0.129

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

	x	y	z	Total
	-0.824	1.312	0.000	1.549
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.857	-0.296	0.000
y	-0.296	-24.517	0.000
z	0.000	0.000	-24.490

Traceless
	x	y	z
x	3.646	-0.296	0.000
y	-0.296	-1.843	0.000
z	0.000	0.000	-1.803

Polar
3z²-r²	-3.606
x²-y²	3.660
xy	-0.296
xz	0.000
yz	0.000

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

	x	y	z
x	6.728	0.299	0.000
y	0.299	4.823	0.000
z	0.000	0.000	3.340

<r²> (average value of r²) Å²

<r²>	79.408
(<r²>)^1/2	8.911

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-217.078251
Energy at 298.15K
HF Energy	-217.078251
Nuclear repulsion energy	114.530821

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/6-31G(2df,p)

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	3253	3253	11.19	58.13	0.60	0.75
2	A	3186	3186	5.85	111.98	0.25	0.40
3	A	3161	3161	9.18	54.16	0.12	0.21
4	A	3084	3084	33.18	61.96	0.73	0.84
5	A	3029	3029	39.56	113.12	0.11	0.19
6	A	1751	1751	0.53	18.07	0.14	0.24
7	A	1513	1513	1.47	8.03	0.67	0.80
8	A	1473	1473	22.78	10.06	0.55	0.71
9	A	1411	1411	14.29	4.93	0.57	0.73
10	A	1324	1324	0.12	14.08	0.46	0.63
11	A	1282	1282	3.91	11.63	0.72	0.84
12	A	1188	1188	2.35	1.77	0.67	0.80
13	A	1103	1103	106.92	4.64	0.53	0.69
14	A	1048	1048	16.95	0.75	0.72	0.84
15	A	999	999	2.22	1.23	0.20	0.34
16	A	982	982	40.68	0.51	0.27	0.42
17	A	935	935	2.63	2.77	0.15	0.26
18	A	659	659	6.05	5.21	0.65	0.78
19	A	444	444	1.85	4.00	0.48	0.65
20	A	329	329	5.85	3.14	0.75	0.86
21	A	112	112	0.93	5.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16132.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16132.0 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/6-31G(2df,p)

A	B	C
0.96281	0.14240	0.13715

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.434	0.296
C2	0.643	-0.380	0.231
C3	1.804	0.089	-0.202
F4	-1.645	-0.229	-0.324
H5	2.702	-0.520	-0.201
H6	1.905	1.106	-0.569
H7	0.555	-1.402	0.590
H8	-0.904	0.608	1.340
H9	-0.471	1.407	-0.190

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4963	2.4906	1.3753	3.4835	2.7448	2.1953	1.0981	1.0965
C2	1.4963		1.3250	2.3585	2.1086	2.1075	1.0875	2.1443	2.1470
C3	2.4906	1.3250		3.4659	1.0844	1.0867	2.1000	3.1595	2.6299
F4	1.3753	2.3585	3.4659		4.3581	3.8007	2.6554	2.0041	2.0180
H5	3.4835	2.1086	1.0844	4.3581		1.8479	2.4520	4.0804	3.7124
H6	2.7448	2.1075	1.0867	3.8007	1.8479		3.0755	3.4333	2.4252
H7	2.1953	1.0875	2.1000	2.6554	2.4520	3.0755		2.5947	3.0909
H8	1.0981	2.1443	3.1595	2.0041	4.0804	3.4333	2.5947		1.7795
H9	1.0965	2.1470	2.6299	2.0180	3.7124	2.4252	3.0909	1.7795

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	123.842	C1	C2	H7	115.432
C2	C1	F4	110.364	C2	C1	H8	110.544
C2	C1	H9	110.853	C2	C3	H5	121.809
C2	C3	H6	121.513	C3	C2	H7	120.711
F4	C1	H8	107.715	F4	C1	H9	108.927
H5	C3	H6	116.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.051
3	C	-0.349
4	F	-0.176
5	H	0.147
6	H	0.137
7	H	0.134
8	H	0.126
9	H	0.121

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

	x	y	z	Total
	1.311	0.642	0.742	1.637
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.892	-0.996	-1.586
y	-0.996	-21.984	-0.884
z	-1.586	-0.884	-24.151

Traceless
	x	y	z
x	-1.825	-0.996	-1.586
y	-0.996	2.538	-0.884
z	-1.586	-0.884	-0.713

Polar
3z²-r²	-1.426
x²-y²	-2.908
xy	-0.996
xz	-1.586
yz	-0.884

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

	x	y	z
x	6.523	0.178	-0.803
y	0.178	4.708	-0.476
z	-0.803	-0.476	3.697

<r²> (average value of r²) Å²

<r²>	88.568
(<r²>)^1/2	9.411

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

using model chemistry: wB97X-D/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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