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 PBE1PBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-216.922986
Energy at 298.15K
HF Energy	-216.922986
Nuclear repulsion energy	116.245022

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 PBE1PBE/daug-cc-pVDZ

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'	3277	3277	3.87	54.04	0.70	0.83
2	A'	3183	3183	4.67	185.74	0.12	0.21
3	A'	3170	3170	7.54	24.67	0.63	0.77
4	A'	3041	3041	33.58	197.76	0.09	0.16
5	A'	1736	1736	6.26	46.03	0.05	0.10
6	A'	1463	1463	5.64	12.97	0.50	0.67
7	A'	1433	1433	8.57	8.54	0.40	0.57
8	A'	1390	1390	8.73	3.14	0.62	0.76
9	A'	1305	1305	0.21	20.03	0.22	0.36
10	A'	1137	1137	63.24	1.60	0.74	0.85
11	A'	1006	1006	34.07	4.43	0.65	0.79
12	A'	924	924	2.59	5.93	0.03	0.07
13	A'	607	607	6.61	1.54	0.66	0.80
14	A'	257	257	2.15	1.34	0.41	0.59
15	A"	3086	3086	18.29	88.30	0.75	0.86
16	A"	1250	1250	0.00	3.72	0.75	0.86
17	A"	1036	1036	12.11	1.30	0.75	0.86
18	A"	1011	1011	4.98	0.10	0.75	0.86
19	A"	971	971	49.77	1.96	0.75	0.86
20	A"	561	561	11.83	1.23	0.75	0.86
21	A"	178	178	3.15	0.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16010.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16010.2 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 PBE1PBE/daug-cc-pVDZ

A	B	C
0.57781	0.19910	0.15237

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

Geometric Data calculated at PBE1PBE/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.205	0.000
C2	0.000	0.949	0.000
C3	1.329	0.853	0.000
F4	-0.270	-1.419	0.000
H5	1.955	1.744	0.000
H6	1.824	-0.117	0.000
H7	-0.486	1.929	0.000
H8	-1.589	-0.184	0.892
H9	-1.589	-0.184	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4900	2.5052	1.3880	3.4917	2.7675	2.1821	1.1019	1.1019
C2	1.4900		1.3321	2.3842	2.1103	2.1129	1.0937	2.1463	2.1463
C3	2.5052	1.3321		2.7788	1.0890	1.0894	2.1099	3.2228	3.2228
F4	1.3880	2.3842	2.7788		3.8677	2.4662	3.3554	2.0150	2.0150
H5	3.4917	2.1103	1.0890	3.8677		1.8657	2.4483	4.1323	4.1323
H6	2.7675	2.1129	1.0894	2.4662	1.8657		3.0861	3.5285	3.5285
H7	2.1821	1.0937	2.1099	3.3554	2.4483	3.0861		2.5452	2.5452
H8	1.1019	2.1463	3.2228	2.0150	4.1323	3.5285	2.5452		1.7832
H9	1.1019	2.1463	3.2228	2.0150	4.1323	3.5285	2.5452	1.7832

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	125.081	C1	C2	H7	114.376
C2	C1	F4	111.827	C2	C1	H8	110.914
C2	C1	H9	110.914	C2	C3	H5	120.972
C2	C3	H6	121.184	C3	C2	H7	120.543
F4	C1	H8	107.494	F4	C1	H9	107.494
H5	C3	H6	117.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.688
2	C	1.881
3	C	0.740
4	F	-0.740
5	H	-0.881
6	H	-0.619
7	H	-0.877
8	H	-0.095
9	H	-0.095

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

	x	y	z	Total
	-0.914	1.507	0.000	1.762
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.313	-0.320	0.000
y	-0.320	-25.587	0.000
z	0.000	0.000	-25.421

Traceless
	x	y	z
x	4.191	-0.320	0.000
y	-0.320	-2.220	0.000
z	0.000	0.000	-1.971

Polar
3z²-r²	-3.942
x²-y²	4.274
xy	-0.320
xz	0.000
yz	0.000

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

	x	y	z
x	7.611	0.365	0.000
y	0.365	5.796	0.000
z	0.000	0.000	4.805

<r²> (average value of r²) Å²

<r²>	80.665
(<r²>)^1/2	8.981

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-216.922704
Energy at 298.15K
HF Energy	-216.922704
Nuclear repulsion energy	113.970949

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 PBE1PBE/daug-cc-pVDZ

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	3259	3259	8.92	62.42	0.60	0.75
2	A	3187	3187	5.64	114.63	0.22	0.36
3	A	3159	3159	7.17	86.72	0.09	0.17
4	A	3121	3121	17.56	66.54	0.71	0.83
5	A	3057	3057	29.91	146.09	0.07	0.14
6	A	1732	1732	0.46	47.06	0.07	0.13
7	A	1474	1474	6.40	3.61	0.56	0.72
8	A	1444	1444	16.67	9.81	0.53	0.69
9	A	1364	1364	11.95	4.65	0.21	0.35
10	A	1307	1307	0.10	13.97	0.31	0.47
11	A	1251	1251	4.43	6.79	0.68	0.81
12	A	1178	1178	2.97	1.11	0.41	0.58
13	A	1048	1048	119.48	5.53	0.57	0.73
14	A	1029	1029	28.58	2.35	0.68	0.81
15	A	988	988	17.00	2.10	0.29	0.45
16	A	981	981	44.14	2.32	0.14	0.25
17	A	923	923	1.86	2.89	0.13	0.23
18	A	660	660	7.84	1.63	0.28	0.44
19	A	433	433	2.40	3.61	0.31	0.47
20	A	331	331	7.42	1.24	0.73	0.85
21	A	114	114	0.96	2.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16019.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16019.3 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 PBE1PBE/daug-cc-pVDZ

A	B	C
0.92060	0.14192	0.13774

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

Geometric Data calculated at PBE1PBE/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.427	0.328
C2	0.644	-0.380	0.249
C3	1.799	0.094	-0.219
F4	-1.641	-0.223	-0.353
H5	2.703	-0.514	-0.231
H6	1.883	1.114	-0.601
H7	0.577	-1.405	0.621
H8	-0.943	0.546	1.369
H9	-0.476	1.418	-0.128

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4894	2.4884	1.3994	3.4849	2.7433	2.1999	1.1007	1.0987
C2	1.4894		1.3334	2.3686	2.1185	2.1182	1.0928	2.1513	2.1513
C3	2.4884	1.3334		3.4577	1.0896	1.0917	2.1090	3.2004	2.6336
F4	1.3994	2.3686	3.4577		4.3557	3.7771	2.6953	2.0108	2.0256
H5	3.4849	2.1185	1.0896	4.3557		1.8598	2.4580	4.1201	3.7213
H6	2.7433	2.1182	1.0917	3.7771	1.8598		3.0891	3.4908	2.4246
H7	2.1999	1.0928	2.1090	2.6953	2.4580	3.0891		2.5835	3.1047
H8	1.1007	2.1513	3.2004	2.0108	4.1201	3.4908	2.5835		1.7941
H9	1.0987	2.1513	2.6336	2.0256	3.7213	2.4246	3.1047	1.7941

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	123.563	C1	C2	H7	116.002
C2	C1	F4	110.112	C2	C1	H8	111.435
C2	C1	H9	111.562	C2	C3	H5	121.608
C2	C3	H6	121.401	C3	C2	H7	120.426
F4	C1	H8	106.471	F4	C1	H9	107.746
H5	C3	H6	116.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.165
2	C	1.718
3	C	0.803
4	F	-0.434
5	H	-0.810
6	H	-0.755
7	H	-0.842
8	H	-0.222
9	H	-0.623

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

	x	y	z	Total
	1.547	0.741	0.878	1.927
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.887	-1.177	-2.066
y	-1.177	-22.656	-1.048
z	-2.066	-1.048	-25.027

Traceless
	x	y	z
x	-2.046	-1.177	-2.066
y	-1.177	2.801	-1.048
z	-2.066	-1.048	-0.755

Polar
3z²-r²	-1.509
x²-y²	-3.231
xy	-1.177
xz	-2.066
yz	-1.048

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

	x	y	z
x	7.609	0.229	-0.629
y	0.229	5.589	-0.222
z	-0.629	-0.222	5.137

<r²> (average value of r²) Å²

<r²>	89.334
(<r²>)^1/2	9.452

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

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: PBE1PBE/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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