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 mPW1PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.167834
Energy at 298.15K
HF Energy	-217.167834
Nuclear repulsion energy	116.837480

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 mPW1PW91/daug-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'	3260	3260	3.74	52.12	0.70	0.82
2	A'	3174	3174	3.33	173.01	0.10	0.18
3	A'	3161	3161	8.85	31.56	0.66	0.79
4	A'	3034	3034	32.83	189.90	0.09	0.16
5	A'	1733	1733	6.47	42.40	0.05	0.09
6	A'	1492	1492	6.19	12.43	0.49	0.66
7	A'	1450	1450	7.18	10.09	0.36	0.53
8	A'	1414	1414	9.45	2.75	0.71	0.83
9	A'	1319	1319	0.23	19.82	0.21	0.35
10	A'	1146	1146	62.33	1.54	0.70	0.82
11	A'	1018	1018	36.63	4.52	0.66	0.79
12	A'	920	920	1.34	5.59	0.03	0.06
13	A'	614	614	6.65	1.52	0.66	0.79
14	A'	262	262	2.10	1.31	0.42	0.59
15	A"	3069	3069	18.59	85.30	0.75	0.86
16	A"	1271	1271	0.00	3.61	0.75	0.86
17	A"	1049	1049	11.91	1.21	0.75	0.86
18	A"	1025	1025	7.47	0.12	0.75	0.86
19	A"	967	967	46.64	2.30	0.75	0.86
20	A"	563	563	11.82	1.21	0.75	0.86
21	A"	181	181	3.06	0.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16060.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16060.4 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 mPW1PW91/daug-cc-pVTZ

A	B	C
0.58604	0.20033	0.15358

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

Geometric Data calculated at mPW1PW91/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.209	0.000
C2	0.000	0.946	0.000
C3	1.319	0.856	0.000
F4	-0.268	-1.416	0.000
H5	1.938	1.742	0.000
H6	1.816	-0.105	0.000
H7	-0.486	1.917	0.000
H8	-1.580	-0.185	0.884
H9	-1.580	-0.185	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4870	2.4941	1.3794	3.4736	2.7536	2.1731	1.0943	1.0943
C2	1.4870		1.3225	2.3771	2.0948	2.0981	1.0855	2.1351	2.1351
C3	2.4941	1.3225		2.7707	1.0809	1.0812	2.0944	3.2049	3.2049
F4	1.3794	2.3771	2.7707		3.8516	2.4612	3.3398	2.0048	2.0048
H5	3.4736	2.0948	1.0809	3.8516		1.8511	2.4302	4.1074	4.1074
H6	2.7536	2.0981	1.0812	2.4612	1.8511		3.0637	3.5098	3.5098
H7	2.1731	1.0855	2.0944	3.3398	2.4302	3.0637		2.5293	2.5293
H8	1.0943	2.1351	3.2049	2.0048	4.1074	3.5098	2.5293		1.7690
H9	1.0943	2.1351	3.2049	2.0048	4.1074	3.5098	2.5293	1.7690

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	125.077	C1	C2	H7	114.386
C2	C1	F4	111.999	C2	C1	H8	110.692
C2	C1	H9	110.692	C2	C3	H5	120.961
C2	C3	H6	121.255	C3	C2	H7	120.537
F4	C1	H8	107.721	F4	C1	H9	107.721
H5	C3	H6	117.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.872
2	C	-0.433
3	C	-1.478
4	F	-0.985
5	H	0.426
6	H	0.409
7	H	0.395
8	H	0.397
9	H	0.397

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

	x	y	z	Total
	-0.907	1.483	0.000	1.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.226	-0.290	0.000
y	-0.290	-25.452	0.000
z	0.000	0.000	-25.218

Traceless
	x	y	z
x	4.109	-0.290	0.000
y	-0.290	-2.230	0.000
z	0.000	0.000	-1.879

Polar
3z²-r²	-3.758
x²-y²	4.226
xy	-0.290
xz	0.000
yz	0.000

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

	x	y	z
x	7.476	0.369	0.000
y	0.369	5.698	0.000
z	0.000	0.000	4.724

<r²> (average value of r²) Å²

<r²>	80.013
(<r²>)^1/2	8.945

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.167495
Energy at 298.15K
HF Energy	-217.167495
Nuclear repulsion energy	114.567698

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 mPW1PW91/daug-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	3243	3243	8.63	61.31	0.58	0.74
2	A	3173	3173	5.01	117.48	0.21	0.35
3	A	3153	3153	7.90	76.67	0.09	0.17
4	A	3103	3103	17.80	64.34	0.68	0.81
5	A	3049	3049	29.43	141.63	0.08	0.15
6	A	1730	1730	0.67	43.38	0.07	0.12
7	A	1502	1502	4.38	3.79	0.61	0.75
8	A	1462	1462	18.55	9.76	0.48	0.65
9	A	1390	1390	11.77	3.95	0.20	0.34
10	A	1320	1320	0.08	14.85	0.29	0.45
11	A	1271	1271	4.39	6.76	0.65	0.79
12	A	1186	1186	2.68	1.04	0.57	0.72
13	A	1059	1059	124.62	5.74	0.56	0.72
14	A	1038	1038	27.22	1.92	0.71	0.83
15	A	994	994	3.56	2.01	0.13	0.23
16	A	978	978	52.54	1.99	0.52	0.68
17	A	933	933	2.09	3.13	0.11	0.19
18	A	662	662	7.82	1.56	0.28	0.43
19	A	437	437	2.51	3.55	0.30	0.47
20	A	331	331	7.08	1.19	0.73	0.84
21	A	116	116	0.98	2.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16064.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16064.6 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 mPW1PW91/daug-cc-pVTZ

A	B	C
0.94099	0.14296	0.13850

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

Geometric Data calculated at mPW1PW91/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.426	0.318
C2	0.644	-0.379	0.243
C3	1.793	0.093	-0.214
F4	-1.639	-0.223	-0.344
H5	2.691	-0.511	-0.223
H6	1.878	1.105	-0.591
H7	0.574	-1.397	0.610
H8	-0.926	0.559	1.354
H9	-0.472	1.407	-0.142

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4864	2.4774	1.3902	3.4671	2.7285	2.1898	1.0931	1.0910
C2	1.4864		1.3235	2.3623	2.1032	2.1024	1.0848	2.1399	2.1403
C3	2.4774	1.3235		3.4490	1.0815	1.0835	2.0942	3.1736	2.6195
F4	1.3902	2.3623	3.4490		4.3408	3.7676	2.6800	2.0007	2.0147
H5	3.4671	2.1032	1.0815	4.3408		1.8454	2.4416	4.0882	3.6992
H6	2.7285	2.1024	1.0835	3.7676	1.8454		3.0666	3.4563	2.4115
H7	2.1898	1.0848	2.0942	2.6800	2.4416	3.0666		2.5751	3.0855
H8	1.0931	2.1399	3.1736	2.0007	4.0882	3.4563	2.5751		1.7786
H9	1.0910	2.1403	2.6195	2.0147	3.6992	2.4115	3.0855	1.7786

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	123.587	C1	C2	H7	115.910
C2	C1	F4	110.365	C2	C1	H8	111.202
C2	C1	H9	111.359	C2	C3	H5	121.653
C2	C3	H6	121.400	C3	C2	H7	120.493
F4	C1	H8	106.736	F4	C1	H9	107.972
H5	C3	H6	116.946

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.738
2	C	-0.285
3	C	-1.668
4	F	-0.793
5	H	0.390
6	H	0.508
7	H	0.388
8	H	0.370
9	H	0.352

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

	x	y	z	Total
	1.518	0.739	0.852	1.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.757	-1.169	-1.997
y	-1.169	-22.535	-1.027
z	-1.997	-1.027	-24.853

Traceless
	x	y	z
x	-2.063	-1.169	-1.997
y	-1.169	2.770	-1.027
z	-1.997	-1.027	-0.707

Polar
3z²-r²	-1.413
x²-y²	-3.222
xy	-1.169
xz	-1.997
yz	-1.027

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

	x	y	z
x	7.476	0.225	-0.610
y	0.225	5.491	-0.214
z	-0.610	-0.214	5.040

<r²> (average value of r²) Å²

<r²>	88.645
(<r²>)^1/2	9.415

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

using model chemistry: mPW1PW91/daug-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: mPW1PW91/daug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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