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 B1B95/cc-pVDZ

	hartrees
Energy at 0K	-217.056620
Energy at 298.15K
HF Energy	-217.056620
Nuclear repulsion energy	116.838652

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 B1B95/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'	3288	3160	3.80	59.20	0.71	0.83
2	A'	3193	3069	5.89	174.12	0.15	0.25
3	A'	3178	3055	6.69	26.48	0.60	0.75
4	A'	3041	2923	38.59	184.31	0.11	0.19
5	A'	1752	1684	4.28	22.10	0.15	0.27
6	A'	1470	1413	4.68	16.95	0.58	0.73
7	A'	1427	1372	12.99	13.21	0.60	0.75
8	A'	1401	1347	8.58	4.82	0.72	0.84
9	A'	1302	1251	0.18	18.00	0.37	0.54
10	A'	1153	1109	60.79	2.19	0.74	0.85
11	A'	1011	972	28.70	5.20	0.71	0.83
12	A'	933	897	1.25	3.73	0.13	0.24
13	A'	610	587	5.03	1.57	0.72	0.84
14	A'	261	250	2.30	1.06	0.52	0.68
15	A"	3082	2962	32.98	108.91	0.75	0.86
16	A"	1257	1208	0.11	8.34	0.75	0.86
17	A"	1036	996	12.96	1.10	0.75	0.86
18	A"	1020	981	4.96	0.01	0.75	0.86
19	A"	952	915	35.48	0.67	0.75	0.86
20	A"	561	540	9.28	9.18	0.75	0.86
21	A"	192	184	2.71	5.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16059.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15436.4 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 B1B95/cc-pVDZ

A	B	C
0.57613	0.20372	0.15490

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.201	0.000
C2	0.000	0.953	0.000
C3	1.323	0.828	0.000
F4	-0.266	-1.402	0.000
H5	1.975	1.700	0.000
H6	1.784	-0.159	0.000
H7	-0.472	1.939	0.000
H8	-1.592	-0.170	0.889
H9	-1.592	-0.170	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4886	2.4856	1.3774	3.4801	2.7244	2.1907	1.1029	1.1029
C2	1.4886		1.3286	2.3704	2.1115	2.1025	1.0934	2.1421	2.1421
C3	2.4856	1.3286		2.7380	1.0892	1.0895	2.1113	3.2068	3.2068
F4	1.3774	2.3704	2.7380		3.8270	2.3974	3.3478	2.0164	2.0164
H5	3.4801	2.1115	1.0892	3.8270		1.8690	2.4590	4.1249	4.1249
H6	2.7244	2.1025	1.0895	2.3974	1.8690		3.0814	3.4914	3.4914
H7	2.1907	1.0934	2.1113	3.3478	2.4590	3.0814		2.5488	2.5488
H8	1.1029	2.1421	3.2068	2.0164	4.1249	3.4914	2.5488		1.7777
H9	1.1029	2.1421	3.2068	2.0164	4.1249	3.4914	2.5488	1.7777

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	123.744	C1	C2	H7	115.242
C2	C1	F4	111.539	C2	C1	H8	110.620
C2	C1	H9	110.620	C2	C3	H5	121.372
C2	C3	H6	120.471	C3	C2	H7	121.014
F4	C1	H8	108.260	F4	C1	H9	108.260
H5	C3	H6	118.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.269
2	C	-0.196
3	C	0.009
4	F	-0.242
5	H	0.033
6	H	0.037
7	H	0.011
8	H	0.039
9	H	0.039

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

	x	y	z	Total
	-0.897	1.363	0.000	1.632
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.999	-0.341	0.000
y	-0.341	-24.856	0.000
z	0.000	0.000	-24.762

Traceless
	x	y	z
x	3.810	-0.341	0.000
y	-0.341	-1.975	0.000
z	0.000	0.000	-1.835

Polar
3z²-r²	-3.669
x²-y²	3.857
xy	-0.341
xz	0.000
yz	0.000

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

	x	y	z
x	6.810	0.261	0.000
y	0.261	4.721	0.000
z	0.000	0.000	3.090

<r²> (average value of r²) Å²

<r²>	79.330
(<r²>)^1/2	8.907

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-217.054519
Energy at 298.15K
HF Energy	-217.054519
Nuclear repulsion energy	114.261570

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 B1B95/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	3267	3141	9.59	68.56	0.62	0.76
2	A	3190	3066	5.71	130.38	0.24	0.38
3	A	3165	3043	7.97	67.85	0.12	0.21
4	A	3110	2990	28.59	76.93	0.71	0.83
5	A	3051	2932	36.68	139.29	0.11	0.19
6	A	1750	1682	0.54	20.97	0.16	0.28
7	A	1476	1418	1.78	8.40	0.68	0.81
8	A	1441	1385	23.89	9.95	0.66	0.80
9	A	1380	1326	15.45	5.09	0.53	0.69
10	A	1299	1249	0.26	14.21	0.47	0.64
11	A	1257	1208	3.61	11.37	0.73	0.84
12	A	1176	1131	2.63	1.71	0.67	0.80
13	A	1087	1045	112.89	4.42	0.63	0.78
14	A	1028	989	23.31	1.12	0.75	0.86
15	A	988	950	3.09	1.58	0.21	0.35
16	A	961	924	38.33	0.73	0.48	0.64
17	A	924	888	1.79	2.44	0.22	0.36
18	A	652	627	7.11	5.48	0.66	0.80
19	A	433	417	2.59	4.77	0.52	0.68
20	A	316	304	5.82	3.60	0.75	0.85
21	A	116	112	1.06	6.41	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16034.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15411.9 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 B1B95/cc-pVDZ

A	B	C
0.96012	0.14190	0.13664

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.436	0.296
C2	0.640	-0.378	0.230
C3	1.808	0.086	-0.202
F4	-1.650	-0.229	-0.324
H5	2.706	-0.532	-0.198
H6	1.912	1.109	-0.572
H7	0.550	-1.406	0.590
H8	-0.902	0.608	1.343
H9	-0.468	1.412	-0.193

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4883	2.4888	1.3852	3.4843	2.7461	2.1941	1.1020	1.1000
C2	1.4883		1.3296	2.3608	2.1155	2.1146	1.0933	2.1416	2.1463
C3	2.4888	1.3296		3.4751	1.0899	1.0921	2.1065	3.1633	2.6337
F4	1.3852	2.3608	3.4751		4.3684	3.8134	2.6581	2.0097	2.0263
H5	3.4843	2.1155	1.0899	4.3684		1.8608	2.4554	4.0852	3.7214
H6	2.7461	2.1146	1.0921	3.8134	1.8608		3.0869	3.4405	2.4287
H7	2.1941	1.0933	2.1065	2.6581	2.4554	3.0869		2.5946	3.0966
H8	1.1020	2.1416	3.1633	2.0097	4.0852	3.4405	2.5946		1.7875
H9	1.1000	2.1463	2.6337	2.0263	3.7214	2.4287	3.0966	1.7875

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	123.964	C1	C2	H7	115.555
C2	C1	F4	110.434	C2	C1	H8	110.651
C2	C1	H9	111.152	C2	C3	H5	121.616
C2	C3	H6	121.348	C3	C2	H7	120.465
F4	C1	H8	107.253	F4	C1	H9	108.701
H5	C3	H6	117.035

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.264
2	C	-0.155
3	C	0.003
4	F	-0.257
5	H	0.040
6	H	0.029
7	H	0.018
8	H	0.036
9	H	0.022

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

	x	y	z	Total
	1.375	0.708	0.786	1.735
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.280	-1.003	-1.612
y	-1.003	-22.222	-0.829
z	-1.612	-0.829	-24.388

Traceless
	x	y	z
x	-1.975	-1.003	-1.612
y	-1.003	2.612	-0.829
z	-1.612	-0.829	-0.637

Polar
3z²-r²	-1.273
x²-y²	-3.058
xy	-1.003
xz	-1.612
yz	-0.829

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

	x	y	z
x	6.513	0.175	-0.854
y	0.175	4.649	-0.528
z	-0.854	-0.528	3.482

<r²> (average value of r²) Å²

<r²>	89.015
(<r²>)^1/2	9.435

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

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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