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/3-21G*

	hartrees
Energy at 0K	-215.709837
Energy at 298.15K
HF Energy	-215.709837
Nuclear repulsion energy	116.519553

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/3-21G*

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'	3288	3156	3.24	43.99	0.69	0.82
2	A'	3206	3077	4.99	129.09	0.16	0.27
3	A'	3191	3063	3.36	26.49	0.51	0.68
4	A'	3041	2919	34.95	142.32	0.12	0.21
5	A'	1743	1673	2.77	11.75	0.11	0.20
6	A'	1562	1499	2.80	23.67	0.64	0.78
7	A'	1480	1421	9.33	12.30	0.51	0.68
8	A'	1434	1376	6.13	15.29	0.59	0.74
9	A'	1350	1296	0.05	15.26	0.43	0.60
10	A'	1147	1101	22.72	2.42	0.73	0.84
11	A'	1040	998	30.66	5.02	0.75	0.86
12	A'	921	884	1.81	3.69	0.15	0.27
13	A'	615	591	1.90	1.59	0.73	0.85
14	A'	302	290	4.42	0.83	0.51	0.67
15	A"	3072	2948	37.31	97.18	0.75	0.86
16	A"	1275	1224	0.26	14.45	0.75	0.86
17	A"	1075	1032	0.90	1.29	0.75	0.86
18	A"	1048	1006	23.71	0.13	0.75	0.86
19	A"	998	958	61.33	0.67	0.75	0.86
20	A"	589	565	17.02	13.32	0.75	0.86
21	A"	199	191	3.69	6.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16288.2 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 15633.4 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 PBE1PBE/3-21G*

A	B	C
0.55122	0.20903	0.15601

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.971	0.000
C2	-0.961	0.179	0.000
C3	-0.534	1.435	0.000
F4	1.332	-0.499	0.000
H5	-1.214	2.279	0.000
H6	0.532	1.638	0.000
H7	-2.017	-0.081	0.000
H8	-0.161	-1.599	0.888
H9	-0.161	-1.599	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4990	2.4649	1.4133	3.4696	2.6628	2.2046	1.0992	1.0992
C2	1.4990		1.3267	2.3912	2.1149	2.0871	1.0873	2.1426	2.1426
C3	2.4649	1.3267		2.6873	1.0840	1.0844	2.1209	3.1835	3.1835
F4	1.4133	2.3912	2.6873		3.7683	2.2819	3.3749	2.0561	2.0561
H5	3.4696	2.1149	1.0840	3.7683		1.8598	2.4925	4.1155	4.1155
H6	2.6628	2.0871	1.0844	2.2819	1.8598		3.0739	3.4274	3.4274
H7	2.2046	1.0873	2.1209	3.3749	2.4925	3.0739		2.5569	2.5569
H8	1.0992	2.1426	3.1835	2.0561	4.1155	3.4274	2.5569		1.7755
H9	1.0992	2.1426	3.1835	2.0561	4.1155	3.4274	2.5569	1.7755

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	121.334	C1	C2	H7	116.038
C2	C1	F4	110.350	C2	C1	H8	110.155
C2	C1	H9	110.155	C2	C3	H5	122.316
C2	C3	H6	119.568	C3	C2	H7	122.627
F4	C1	H8	109.203	F4	C1	H9	109.203
H5	C3	H6	118.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.288
3	C	-0.407
4	F	-0.300
5	H	0.215
6	H	0.233
7	H	0.225
8	H	0.225
9	H	0.225

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

	x	y	z	Total
	-1.610	-0.662	0.000	1.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.511	1.114	0.000
y	1.114	-20.820	0.000
z	0.000	0.000	-25.101

Traceless
	x	y	z
x	-1.551	1.114	0.000
y	1.114	3.986	0.000
z	0.000	0.000	-2.436

Polar
3z²-r²	-4.872
x²-y²	-3.691
xy	1.114
xz	0.000
yz	0.000

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

	x	y	z
x	4.196	0.254	0.000
y	0.254	6.124	0.000
z	0.000	0.000	2.389

<r²> (average value of r²) Å²

<r²>	78.785
(<r²>)^1/2	8.876

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-215.705593
Energy at 298.15K
HF Energy	-215.705593
Nuclear repulsion energy	113.365614

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/3-21G*

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	3128	9.75	54.80	0.53	0.70
2	A	3201	3073	3.04	85.31	0.32	0.48
3	A	3170	3042	5.37	63.31	0.11	0.19
4	A	3096	2971	31.04	61.48	0.67	0.81
5	A	3046	2924	32.72	115.11	0.14	0.25
6	A	1741	1671	1.00	12.21	0.13	0.22
7	A	1563	1500	1.73	14.29	0.69	0.81
8	A	1507	1446	14.59	11.63	0.50	0.67
9	A	1426	1369	13.50	6.83	0.75	0.86
10	A	1349	1295	0.19	12.57	0.47	0.64
11	A	1281	1229	2.69	19.00	0.72	0.84
12	A	1191	1143	0.49	2.34	0.71	0.83
13	A	1086	1043	51.43	4.88	0.57	0.72
14	A	1061	1018	25.59	2.46	0.70	0.83
15	A	1022	981	4.81	1.20	0.70	0.82
16	A	990	951	68.71	0.40	0.50	0.66
17	A	942	904	8.08	3.25	0.17	0.28
18	A	638	612	12.28	9.39	0.73	0.85
19	A	455	437	2.49	5.31	0.48	0.65
20	A	299	287	5.83	3.58	0.75	0.86
21	A	104	100	1.62	7.65	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16212.9 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 15561.2 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/3-21G*

A	B	C
1.01467	0.13862	0.13121

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.586	0.478	0.233
C2	0.639	-0.380	0.191
C3	1.839	0.062	-0.169
F4	-1.702	-0.247	-0.257
H5	2.717	-0.575	-0.138
H6	1.991	1.082	-0.514
H7	0.494	-1.403	0.531
H8	-0.798	0.773	1.270
H9	-0.438	1.388	-0.362

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4969	2.4936	1.4183	3.4872	2.7508	2.1894	1.0989	1.0967
C2	1.4969		1.3283	2.3881	2.1127	2.1126	1.0873	2.1352	2.1429
C3	2.4936	1.3283		3.5559	1.0852	1.0878	2.1080	3.0872	2.6422
F4	1.4183	2.3881	3.5559		4.4332	3.9339	2.6040	2.0477	2.0692
H5	3.4872	2.1127	1.0852	4.4332		1.8481	2.4646	4.0194	3.7228
H6	2.7508	2.1126	1.0878	3.9339	1.8481		3.0835	3.3251	2.4533
H7	2.1894	1.0873	2.1080	2.6040	2.4646	3.0835		2.6364	3.0744
H8	1.0989	2.1352	3.0872	2.0477	4.0194	3.3251	2.6364		1.7803
H9	1.0967	2.1429	2.6422	2.0692	3.7228	2.4533	3.0744	1.7803

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	123.813	C1	C2	H7	114.901
C2	C1	F4	109.977	C2	C1	H8	109.728
C2	C1	H9	110.471	C2	C3	H5	121.852
C2	C3	H6	121.623	C3	C2	H7	121.219
F4	C1	H8	108.203	F4	C1	H9	110.063
H5	C3	H6	116.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.140
2	C	-0.252
3	C	-0.421
4	F	-0.307
5	H	0.225
6	H	0.213
7	H	0.240
8	H	0.225
9	H	0.216

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

	x	y	z	Total
	1.540	0.851	0.726	1.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.417	-1.086	-1.437
y	-1.086	-21.865	-0.913
z	-1.437	-0.913	-24.698

Traceless
	x	y	z
x	-2.135	-1.086	-1.437
y	-1.086	3.193	-0.913
z	-1.437	-0.913	-1.057

Polar
3z²-r²	-2.115
x²-y²	-3.552
xy	-1.086
xz	-1.437
yz	-0.913

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

	x	y	z
x	5.961	0.230	-0.740
y	0.230	4.087	-0.508
z	-0.740	-0.508	2.699

<r²> (average value of r²) Å²

<r²>	90.723
(<r²>)^1/2	9.525

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

using model chemistry: PBE1PBE/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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