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/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.147174
Energy at 298.15K
HF Energy	-217.147174
Nuclear repulsion energy	116.773465

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/6-311+G(3df,2p)

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	4.21	50.03	0.71	0.83
2	A'	3169	3169	4.48	168.43	0.12	0.22
3	A'	3155	3155	8.35	23.15	0.72	0.84
4	A'	3032	3032	32.62	166.20	0.09	0.17
5	A'	1741	1741	6.38	41.14	0.05	0.10
6	A'	1501	1501	5.79	11.10	0.54	0.70
7	A'	1456	1456	7.65	9.14	0.40	0.57
8	A'	1422	1422	8.92	2.74	0.67	0.80
9	A'	1325	1325	0.24	19.14	0.23	0.37
10	A'	1146	1146	59.28	1.44	0.67	0.80
11	A'	1023	1023	41.07	4.77	0.68	0.81
12	A'	916	916	1.36	5.91	0.03	0.06
13	A'	618	618	7.35	1.67	0.68	0.81
14	A'	271	271	2.27	1.32	0.45	0.62
15	A"	3073	3073	18.80	78.98	0.75	0.86
16	A"	1279	1279	0.02	3.77	0.75	0.86
17	A"	1057	1057	10.75	1.44	0.75	0.86
18	A"	1028	1028	7.18	0.08	0.75	0.86
19	A"	979	979	50.65	2.61	0.75	0.86
20	A"	568	568	11.85	1.31	0.75	0.86
21	A"	178	178	3.16	0.87	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16094.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16094.0 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/6-311+G(3df,2p)

A	B	C
0.58628	0.19984	0.15333

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

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	0.859	0.000
F4	-0.266	-1.417	0.000
H5	1.936	1.747	0.000
H6	1.817	-0.101	0.000
H7	-0.489	1.918	0.000
H8	-1.579	-0.189	0.886
H9	-1.579	-0.189	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4917	2.4974	1.3785	3.4774	2.7567	2.1770	1.0941	1.0941
C2	1.4917		1.3217	2.3796	2.0939	2.0983	1.0858	2.1380	2.1380
C3	2.4974	1.3217		2.7730	1.0813	1.0817	2.0945	3.2061	3.2061
F4	1.3785	2.3796	2.7730		3.8543	2.4639	3.3417	2.0037	2.0037
H5	3.4774	2.0939	1.0813	3.8543		1.8519	2.4300	4.1091	4.1091
H6	2.7567	2.0983	1.0817	2.4639	1.8519		3.0646	3.5109	3.5109
H7	2.1770	1.0858	2.0945	3.3417	2.4300	3.0646		2.5323	2.5323
H8	1.0941	2.1380	3.2061	2.0037	4.1091	3.5109	2.5323		1.7717
H9	1.0941	2.1380	3.2061	2.0037	4.1091	3.5109	2.5323	1.7717

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	125.055	C1	C2	H7	114.338
C2	C1	F4	111.944	C2	C1	H8	110.601
C2	C1	H9	110.601	C2	C3	H5	120.914
C2	C3	H6	121.311	C3	C2	H7	120.607
F4	C1	H8	107.709	F4	C1	H9	107.709
H5	C3	H6	117.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.151
2	C	-0.079
3	C	-0.379
4	F	-0.435
5	H	0.155
6	H	0.161
7	H	0.133
8	H	0.147
9	H	0.147

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

	x	y	z	Total
	-0.928	1.516	0.000	1.778
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.092	-0.264	0.000
y	-0.264	-25.500	0.000
z	0.000	0.000	-25.292

Traceless
	x	y	z
x	4.304	-0.264	0.000
y	-0.264	-2.308	0.000
z	0.000	0.000	-1.996

Polar
3z²-r²	-3.992
x²-y²	4.408
xy	-0.264
xz	0.000
yz	0.000

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

	x	y	z
x	7.350	0.327	0.000
y	0.327	5.557	0.000
z	0.000	0.000	4.671

<r²> (average value of r²) Å²

<r²>	80.113
(<r²>)^1/2	8.951

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.146934
Energy at 298.15K
HF Energy	-217.146934
Nuclear repulsion energy	114.548476

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/6-311+G(3df,2p)

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	3237	3237	9.32	58.55	0.59	0.74
2	A	3171	3171	4.84	113.68	0.22	0.36
3	A	3146	3146	8.36	67.86	0.10	0.19
4	A	3100	3100	18.38	61.02	0.72	0.84
5	A	3045	3045	29.94	125.72	0.07	0.14
6	A	1739	1739	0.76	42.14	0.07	0.13
7	A	1510	1510	4.51	3.41	0.68	0.81
8	A	1469	1469	19.21	9.23	0.51	0.68
9	A	1398	1398	11.12	4.19	0.21	0.35
10	A	1326	1326	0.08	14.33	0.29	0.45
11	A	1278	1278	4.56	7.43	0.66	0.79
12	A	1189	1189	2.67	1.18	0.61	0.75
13	A	1058	1058	128.89	5.55	0.56	0.72
14	A	1045	1045	20.57	2.01	0.72	0.84
15	A	998	998	13.67	1.70	0.25	0.40
16	A	987	987	48.78	2.23	0.40	0.57
17	A	938	938	2.89	3.40	0.09	0.17
18	A	665	665	7.91	1.54	0.29	0.45
19	A	445	445	2.24	3.49	0.31	0.47
20	A	339	339	7.55	1.13	0.74	0.85
21	A	114	114	1.05	2.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16098.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16098.2 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/6-311+G(3df,2p)

A	B	C
0.93813	0.14300	0.13852

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.427	0.319
C2	0.646	-0.379	0.244
C3	1.793	0.094	-0.214
F4	-1.637	-0.224	-0.344
H5	2.691	-0.509	-0.225
H6	1.876	1.107	-0.591
H7	0.575	-1.398	0.610
H8	-0.929	0.558	1.355
H9	-0.476	1.408	-0.142

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4909	2.4798	1.3883	3.4704	2.7299	2.1936	1.0931	1.0916
C2	1.4909		1.3227	2.3623	2.1026	2.1024	1.0850	2.1431	2.1454
C3	2.4798	1.3227		3.4470	1.0818	1.0840	2.0947	3.1759	2.6233
F4	1.3883	2.3623	3.4470		4.3393	3.7651	2.6803	2.0002	2.0133
H5	3.4704	2.1026	1.0818	4.3393		1.8461	2.4425	4.0914	3.7034
H6	2.7299	2.1024	1.0840	3.7651	1.8461		3.0677	3.4582	2.4141
H7	2.1936	1.0850	2.0947	2.6803	2.4425	3.0677		2.5775	3.0898
H8	1.0931	2.1431	3.1759	2.0002	4.0914	3.4582	2.5775		1.7800
H9	1.0916	2.1454	2.6233	2.0133	3.7034	2.4141	3.0898	1.7800

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	123.507	C1	C2	H7	115.878
C2	C1	F4	110.217	C2	C1	H8	111.140
C2	C1	H9	111.416	C2	C3	H5	121.629
C2	C3	H6	121.435	C3	C2	H7	120.604
F4	C1	H8	106.829	F4	C1	H9	107.958
H5	C3	H6	116.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.118
2	C	0.011
3	C	-0.425
4	F	-0.422
5	H	0.156
6	H	0.149
7	H	0.131
8	H	0.145
9	H	0.138

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

	x	y	z	Total
	1.529	0.762	0.873	1.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.740	-1.213	-2.084
y	-1.213	-22.502	-1.066
z	-2.084	-1.066	-24.917

Traceless
	x	y	z
x	-2.031	-1.213	-2.084
y	-1.213	2.827	-1.066
z	-2.084	-1.066	-0.796

Polar
3z²-r²	-1.592
x²-y²	-3.238
xy	-1.213
xz	-2.084
yz	-1.066

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

	x	y	z
x	7.345	0.269	-0.596
y	0.269	5.373	-0.207
z	-0.596	-0.207	4.980

<r²> (average value of r²) Å²

<r²>	88.659
(<r²>)^1/2	9.416

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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