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/aug-cc-pVDZ

	hartrees
Energy at 0K	-216.922071
Energy at 298.15K
HF Energy	-216.922071
Nuclear repulsion energy	116.223678

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/aug-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'	3278	3152	3.76	53.98	0.70	0.82
2	A'	3184	3062	4.52	185.41	0.12	0.21
3	A'	3171	3050	7.44	23.94	0.67	0.80
4	A'	3044	2927	32.67	194.40	0.09	0.17
5	A'	1737	1670	6.23	44.83	0.06	0.11
6	A'	1463	1407	5.68	12.92	0.51	0.67
7	A'	1433	1378	8.75	8.55	0.42	0.59
8	A'	1390	1337	8.40	3.30	0.63	0.78
9	A'	1305	1255	0.20	19.60	0.23	0.37
10	A'	1137	1093	62.73	1.62	0.75	0.86
11	A'	1006	967	34.22	4.70	0.65	0.79
12	A'	925	889	2.63	5.83	0.04	0.07
13	A'	607	583	6.67	1.60	0.68	0.81
14	A'	258	248	2.15	1.30	0.44	0.62
15	A"	3089	2970	18.06	87.60	0.75	0.86
16	A"	1249	1201	0.00	3.62	0.75	0.86
17	A"	1033	994	11.65	1.21	0.75	0.86
18	A"	1009	970	9.19	0.12	0.75	0.86
19	A"	962	925	46.34	2.27	0.75	0.86
20	A"	558	537	11.98	1.39	0.75	0.86
21	A"	178	171	3.19	0.89	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16006.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15391.8 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/aug-cc-pVDZ

A	B	C
0.57744	0.19910	0.15234

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

Geometric Data calculated at PBE1PBE/aug-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	0.950	0.000
C3	1.329	0.853	0.000
F4	-0.270	-1.420	0.000
H5	1.956	1.744	0.000
H6	1.823	-0.118	0.000
H7	-0.486	1.930	0.000
H8	-1.590	-0.184	0.892
H9	-1.590	-0.184	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4900	2.5052	1.3886	3.4923	2.7670	2.1828	1.1023	1.1023
C2	1.4900		1.3321	2.3845	2.1110	2.1129	1.0945	2.1468	2.1468
C3	2.5052	1.3321		2.7787	1.0895	1.0899	2.1105	3.2231	3.2231
F4	1.3886	2.3845	2.7787		3.8682	2.4651	3.3566	2.0156	2.0156
H5	3.4923	2.1110	1.0895	3.8682		1.8668	2.4492	4.1334	4.1334
H6	2.7670	2.1129	1.0899	2.4651	1.8668		3.0870	3.5283	3.5283
H7	2.1828	1.0945	2.1105	3.3566	2.4492	3.0870		2.5463	2.5463
H8	1.1023	2.1468	3.2231	2.0156	4.1334	3.5283	2.5463		1.7839
H9	1.1023	2.1468	3.2231	2.0156	4.1334	3.5283	2.5463	1.7839

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	125.076	C1	C2	H7	114.384
C2	C1	F4	111.816	C2	C1	H8	110.933
C2	C1	H9	110.933	C2	C3	H5	120.988
C2	C3	H6	121.150	C3	C2	H7	120.539
F4	C1	H8	107.474	F4	C1	H9	107.474
H5	C3	H6	117.862

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.909
2	C	0.663
3	C	0.395
4	F	-0.454
5	H	-0.375
6	H	-0.398
7	H	-0.495
8	H	-0.123
9	H	-0.123

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

	x	y	z	Total
	-0.915	1.516	0.000	1.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.316	-0.312	0.000
y	-0.312	-25.591	0.000
z	0.000	0.000	-25.426

Traceless
	x	y	z
x	4.192	-0.312	0.000
y	-0.312	-2.220	0.000
z	0.000	0.000	-1.972

Polar
3z²-r²	-3.944
x²-y²	4.274
xy	-0.312
xz	0.000
yz	0.000

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

	x	y	z
x	7.582	0.353	0.000
y	0.353	5.730	0.000
z	0.000	0.000	4.751

<r²> (average value of r²) Å²

<r²>	80.681
(<r²>)^1/2	8.982

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-216.921745
Energy at 298.15K
HF Energy	-216.921745
Nuclear repulsion energy	113.937484

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/aug-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	3260	3135	8.81	62.58	0.60	0.75
2	A	3188	3066	5.50	114.84	0.22	0.36
3	A	3161	3039	7.19	84.93	0.09	0.17
4	A	3123	3003	17.03	66.96	0.71	0.83
5	A	3059	2942	29.30	143.12	0.07	0.14
6	A	1733	1666	0.47	46.15	0.07	0.14
7	A	1474	1417	6.27	3.52	0.57	0.73
8	A	1443	1388	17.21	9.97	0.54	0.70
9	A	1363	1311	11.47	4.73	0.21	0.35
10	A	1306	1256	0.09	13.92	0.31	0.48
11	A	1250	1202	4.45	6.77	0.68	0.81
12	A	1178	1133	2.91	1.14	0.39	0.56
13	A	1047	1007	120.21	5.68	0.59	0.74
14	A	1020	981	32.03	2.23	0.67	0.80
15	A	986	948	2.46	2.51	0.11	0.20
16	A	975	938	53.85	2.07	0.45	0.63
17	A	923	888	1.81	2.94	0.13	0.24
18	A	657	632	8.05	1.58	0.30	0.46
19	A	433	417	2.44	3.54	0.32	0.48
20	A	330	318	7.51	1.26	0.73	0.84
21	A	115	110	0.97	2.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16013.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15398.1 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/aug-cc-pVDZ

A	B	C
0.92171	0.14183	0.13757

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.429	0.326
C2	0.644	-0.379	0.249
C3	1.800	0.093	-0.218
F4	-1.642	-0.225	-0.351
H5	2.704	-0.517	-0.228
H6	1.886	1.112	-0.601
H7	0.575	-1.404	0.622
H8	-0.942	0.552	1.367
H9	-0.477	1.419	-0.135

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4893	2.4891	1.4002	3.4859	2.7448	2.2003	1.1011	1.0993
C2	1.4893		1.3334	2.3686	2.1190	2.1187	1.0937	2.1517	2.1524
C3	2.4891	1.3334		3.4599	1.0903	1.0923	2.1094	3.2001	2.6361
F4	1.4002	2.3686	3.4599		4.3576	3.7815	2.6934	2.0116	2.0262
H5	3.4859	2.1190	1.0903	4.3576		1.8609	2.4579	4.1203	3.7244
H6	2.7448	2.1187	1.0923	3.7815	1.8609		3.0901	3.4905	2.4278
H7	2.2003	1.0937	2.1094	2.6934	2.4579	3.0901		2.5853	3.1061
H8	1.1011	2.1517	3.2001	2.0116	4.1203	3.4905	2.5853		1.7951
H9	1.0993	2.1524	2.6361	2.0262	3.7244	2.4278	3.1061	1.7951

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	123.626	C1	C2	H7	115.979
C2	C1	F4	110.077	C2	C1	H8	111.450
C2	C1	H9	111.613	C2	C3	H5	121.596
C2	C3	H6	121.403	C3	C2	H7	120.385
F4	C1	H8	106.459	F4	C1	H9	107.710
H5	C3	H6	117.000

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.794
2	C	0.902
3	C	0.445
4	F	-0.468
5	H	-0.358
6	H	-0.400
7	H	-0.474
8	H	-0.157
9	H	-0.285

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

	x	y	z	Total
	1.551	0.750	0.881	1.935
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.910	-1.206	-2.076
y	-1.206	-22.647	-1.069
z	-2.076	-1.069	-25.041

Traceless
	x	y	z
x	-2.066	-1.206	-2.076
y	-1.206	2.828	-1.069
z	-2.076	-1.069	-0.762

Polar
3z²-r²	-1.524
x²-y²	-3.262
xy	-1.206
xz	-2.076
yz	-1.069

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

	x	y	z
x	7.578	0.249	-0.623
y	0.249	5.524	-0.214
z	-0.623	-0.214	5.086

<r²> (average value of r²) Å²

<r²>	89.397
(<r²>)^1/2	9.455

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

using model chemistry: PBE1PBE/aug-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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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