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/6-311G*

	hartrees
Energy at 0K	-217.119772
Energy at 298.15K
HF Energy	-217.119772
Nuclear repulsion energy	116.627195

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/6-311G*

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	8.89	53.76	0.73	0.84
2	A'	3173	3173	7.54	158.53	0.16	0.28
3	A'	3157	3157	14.22	26.34	0.74	0.85
4	A'	3043	3043	43.82	161.74	0.11	0.21
5	A'	1754	1754	4.44	21.33	0.14	0.24
6	A'	1524	1524	3.88	15.20	0.62	0.76
7	A'	1463	1463	8.60	11.03	0.55	0.71
8	A'	1440	1440	12.29	6.37	0.75	0.86
9	A'	1331	1331	0.13	17.29	0.33	0.49
10	A'	1148	1148	51.91	1.97	0.75	0.86
11	A'	1028	1028	44.33	4.74	0.70	0.82
12	A'	921	921	1.85	3.90	0.13	0.22
13	A'	620	620	6.57	1.82	0.74	0.85
14	A'	274	274	2.55	1.22	0.55	0.71
15	A"	3084	3084	38.22	94.41	0.75	0.86
16	A"	1285	1285	0.04	9.03	0.75	0.86
17	A"	1060	1060	13.09	1.34	0.75	0.86
18	A"	1032	1032	11.17	0.11	0.75	0.86
19	A"	964	964	55.35	1.27	0.75	0.86
20	A"	565	565	12.00	7.61	0.75	0.86
21	A"	176	176	3.08	4.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16147.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16147.9 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/6-311G*

A	B	C
0.58157	0.20034	0.15331

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.209	0.000
C2	0.000	0.952	0.000
C3	1.320	0.851	0.000
F4	-0.266	-1.415	0.000
H5	1.951	1.734	0.000
H6	1.811	-0.116	0.000
H7	-0.482	1.928	0.000
H8	-1.582	-0.185	0.888
H9	-1.582	-0.185	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4940	2.4970	1.3817	3.4831	2.7533	2.1856	1.0960	1.0960
C2	1.4940		1.3243	2.3820	2.1015	2.1025	1.0887	2.1409	2.1409
C3	2.4970	1.3243		2.7667	1.0844	1.0842	2.0998	3.2074	3.2074
F4	1.3817	2.3820	2.7667		3.8510	2.4508	3.3502	2.0088	2.0088
H5	3.4831	2.1015	1.0844	3.8510		1.8543	2.4407	4.1171	4.1171
H6	2.7533	2.1025	1.0842	2.4508	1.8543		3.0719	3.5088	3.5088
H7	2.1856	1.0887	2.0998	3.3502	2.4407	3.0719		2.5418	2.5418
H8	1.0960	2.1409	3.2074	2.0088	4.1171	3.5088	2.5418		1.7754
H9	1.0960	2.1409	3.2074	2.0088	4.1171	3.5088	2.5418	1.7754

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	124.645	C1	C2	H7	114.704
C2	C1	F4	111.800	C2	C1	H8	110.569
C2	C1	H9	110.569	C2	C3	H5	121.177
C2	C3	H6	121.286	C3	C2	H7	120.651
F4	C1	H8	107.788	F4	C1	H9	107.788
H5	C3	H6	117.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	C	-0.280
3	C	-0.431
4	F	-0.271
5	H	0.219
6	H	0.233
7	H	0.210
8	H	0.210
9	H	0.210

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

	x	y	z	Total
	-0.916	1.521	0.000	1.776
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.900	-0.347	0.000
y	-0.347	-25.122	0.000
z	0.000	0.000	-25.118

Traceless
	x	y	z
x	4.219	-0.347	0.000
y	-0.347	-2.112	0.000
z	0.000	0.000	-2.107

Polar
3z²-r²	-4.214
x²-y²	4.221
xy	-0.347
xz	0.000
yz	0.000

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

	x	y	z
x	6.812	0.242	0.000
y	0.242	4.655	0.000
z	0.000	0.000	3.241

<r²> (average value of r²) Å²

<r²>	79.995
(<r²>)^1/2	8.944

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-217.118733
Energy at 298.15K
HF Energy	-217.118733
Nuclear repulsion energy	114.290676

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/6-311G*

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	3238	3238	17.23	62.43	0.60	0.75
2	A	3175	3175	8.87	112.24	0.28	0.44
3	A	3147	3147	14.33	66.65	0.15	0.27
4	A	3109	3109	31.89	72.01	0.74	0.85
5	A	3055	3055	42.26	120.18	0.10	0.17
6	A	1751	1751	0.62	20.91	0.15	0.26
7	A	1526	1526	2.47	7.14	0.70	0.83
8	A	1482	1482	24.91	9.27	0.64	0.78
9	A	1417	1417	13.68	5.16	0.48	0.65
10	A	1331	1331	0.11	12.62	0.38	0.55
11	A	1289	1289	3.85	14.06	0.71	0.83
12	A	1195	1195	2.07	1.31	0.74	0.85
13	A	1066	1066	121.58	4.66	0.63	0.77
14	A	1044	1044	28.47	1.78	0.74	0.85
15	A	1000	1000	2.61	1.01	0.22	0.36
16	A	974	974	60.23	1.10	0.57	0.72
17	A	942	942	4.06	2.50	0.14	0.25
18	A	657	657	8.53	4.41	0.64	0.78
19	A	446	446	2.92	4.38	0.49	0.66
20	A	334	334	7.07	3.26	0.75	0.86
21	A	114	114	1.20	6.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16144.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16144.6 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/6-311G*

A	B	C
0.95625	0.14193	0.13674

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.440	0.298
C2	0.643	-0.376	0.235
C3	1.806	0.085	-0.204
F4	-1.650	-0.232	-0.325
H5	2.700	-0.529	-0.203
H6	1.912	1.100	-0.580
H7	0.556	-1.397	0.599
H8	-0.910	0.610	1.336
H9	-0.477	1.406	-0.200

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4928	2.4880	1.3902	3.4803	2.7465	2.1939	1.0951	1.0938
C2	1.4928		1.3254	2.3649	2.1081	2.1100	1.0877	2.1443	2.1489
C3	2.4880	1.3254		3.4721	1.0847	1.0870	2.0990	3.1662	2.6370
F4	1.3902	2.3649	3.4721		4.3613	3.8115	2.6596	2.0042	2.0184
H5	3.4803	2.1081	1.0847	4.3613		1.8479	2.4484	4.0864	3.7194
H6	2.7465	2.1100	1.0870	3.8115	1.8479		3.0765	3.4466	2.4386
H7	2.1939	1.0877	2.0990	2.6596	2.4484	3.0765		2.5926	3.0918
H8	1.0951	2.1443	3.1662	2.0042	4.0864	3.4466	2.5926		1.7832
H9	1.0938	2.1489	2.6370	2.0184	3.7194	2.4386	3.0918	1.7832

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	123.863	C1	C2	H7	115.573
C2	C1	F4	110.178	C2	C1	H8	110.978
C2	C1	H9	111.426	C2	C3	H5	121.699
C2	C3	H6	121.688	C3	C2	H7	120.552
F4	C1	H8	106.896	F4	C1	H9	108.107
H5	C3	H6	116.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.122
2	C	-0.228
3	C	-0.444
4	F	-0.278
5	H	0.226
6	H	0.219
7	H	0.219
8	H	0.204
9	H	0.204

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

	x	y	z	Total
	1.513	0.785	0.845	1.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.576	-1.143	-1.847
y	-1.143	-22.195	-1.040
z	-1.847	-1.040	-24.703

Traceless
	x	y	z
x	-2.127	-1.143	-1.847
y	-1.143	2.945	-1.040
z	-1.847	-1.040	-0.818

Polar
3z²-r²	-1.636
x²-y²	-3.381
xy	-1.143
xz	-1.847
yz	-1.040

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

	x	y	z
x	6.520	0.250	-0.835
y	0.250	4.604	-0.483
z	-0.835	-0.483	3.619

<r²> (average value of r²) Å²

<r²>	89.095
(<r²>)^1/2	9.439

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

using model chemistry: wB97X-D/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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