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 B2PLYP=FULLultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.075913
Energy at 298.15K
HF Energy	-216.808784
Nuclear repulsion energy	116.621619

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 B2PLYP=FULLultrafine/6-311+G(3df,2p)

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'	3266	3266	3.65	49.97	0.71	0.83
2	A'	3178	3178	3.67	160.71	0.10	0.19
3	A'	3163	3163	9.03	37.63	0.56	0.72
4	A'	3047	3047	31.81	166.74	0.09	0.17
5	A'	1712	1712	5.43	32.08	0.04	0.08
6	A'	1512	1512	4.15	11.76	0.54	0.70
7	A'	1460	1460	6.15	8.40	0.38	0.55
8	A'	1424	1424	10.11	2.69	0.70	0.83
9	A'	1323	1323	0.21	19.13	0.22	0.36
10	A'	1136	1136	50.62	1.49	0.63	0.77
11	A'	1012	1012	44.17	4.91	0.68	0.81
12	A'	916	916	2.40	6.24	0.04	0.07
13	A'	612	612	7.27	1.66	0.70	0.82
14	A'	265	265	2.39	1.27	0.45	0.62
15	A"	3085	3085	18.35	79.93	0.75	0.86
16	A"	1278	1278	0.00	3.71	0.75	0.86
17	A"	1056	1056	10.79	0.88	0.75	0.86
18	A"	1028	1028	10.65	0.17	0.75	0.86
19	A"	967	967	43.08	2.79	0.75	0.86
20	A"	566	566	11.46	1.25	0.75	0.86
21	A"	176	176	3.20	0.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16090.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16090.4 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 B2PLYP=FULLultrafine/6-311+G(3df,2p)

A	B	C
0.58145	0.20007	0.15312

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.206	0.000
C2	0.000	0.950	0.000
C3	1.323	0.852	0.000
F4	-0.267	-1.417	0.000
H5	1.945	1.734	0.000
H6	1.813	-0.109	0.000
H7	-0.481	1.922	0.000
H8	-1.581	-0.187	0.884
H9	-1.581	-0.187	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4908	2.4995	1.3861	3.4779	2.7565	2.1766	1.0917	1.0917
C2	1.4908		1.3267	2.3823	2.0973	2.1001	1.0842	2.1388	2.1388
C3	2.4995	1.3267		2.7713	1.0792	1.0792	2.0975	3.2087	3.2087
F4	1.3861	2.3823	2.7713		3.8505	2.4579	3.3456	2.0054	2.0054
H5	3.4779	2.0973	1.0792	3.8505		1.8480	2.4338	4.1118	4.1118
H6	2.7565	2.1001	1.0792	2.4579	1.8480		3.0643	3.5087	3.5087
H7	2.1766	1.0842	2.0975	3.3456	2.4338	3.0643		2.5370	2.5370
H8	1.0917	2.1388	3.2087	2.0054	4.1118	3.5087	2.5370		1.7687
H9	1.0917	2.1388	3.2087	2.0054	4.1118	3.5087	2.5370	1.7687

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	124.928	C1	C2	H7	114.486
C2	C1	F4	111.755	C2	C1	H8	110.882
C2	C1	H9	110.882	C2	C3	H5	120.973
C2	C3	H6	121.251	C3	C2	H7	120.585
F4	C1	H8	107.473	F4	C1	H9	107.473
H5	C3	H6	117.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.075877
Energy at 298.15K
HF Energy	-216.808602
Nuclear repulsion energy	114.391224

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 B2PLYP=FULLultrafine/6-311+G(3df,2p)

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	3249	3249	8.74	59.20	0.60	0.75
2	A	3179	3179	5.07	112.38	0.22	0.35
3	A	3158	3158	7.79	74.13	0.10	0.19
4	A	3115	3115	17.21	62.10	0.72	0.84
5	A	3061	3061	29.12	125.64	0.08	0.14
6	A	1708	1708	0.53	34.16	0.06	0.11
7	A	1521	1521	3.61	3.47	0.71	0.83
8	A	1473	1473	16.61	9.59	0.49	0.66
9	A	1401	1401	11.98	3.72	0.22	0.36
10	A	1324	1324	0.06	14.93	0.28	0.44
11	A	1278	1278	4.45	7.36	0.65	0.79
12	A	1193	1193	2.89	1.20	0.60	0.75
13	A	1039	1039	22.36	1.03	0.50	0.67
14	A	1033	1033	127.68	6.73	0.59	0.74
15	A	997	997	3.34	2.02	0.08	0.15
16	A	978	978	50.05	2.40	0.62	0.77
17	A	937	937	3.66	3.90	0.11	0.20
18	A	664	664	7.34	1.51	0.26	0.42
19	A	437	437	2.22	3.40	0.31	0.47
20	A	337	337	7.82	1.11	0.74	0.85
21	A	117	117	1.08	2.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16099.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16099.3 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 B2PLYP=FULLultrafine/6-311+G(3df,2p)

A	B	C
0.92209	0.14286	0.13884

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.425	0.331
C2	0.645	-0.380	0.253
C3	1.791	0.096	-0.222
F4	-1.635	-0.222	-0.356
H5	2.689	-0.503	-0.237
H6	1.866	1.104	-0.605
H7	0.583	-1.395	0.626
H8	-0.942	0.539	1.362
H9	-0.474	1.409	-0.115

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4885	2.4807	1.3969	3.4692	2.7285	2.1923	1.0905	1.0890
C2	1.4885		1.3282	2.3654	2.1057	2.1045	1.0831	2.1432	2.1420
C3	2.4807	1.3282		3.4433	1.0797	1.0816	2.0976	3.1898	2.6204
F4	1.3969	2.3654	3.4433		4.3351	3.7523	2.6939	2.0023	2.0165
H5	3.4692	2.1057	1.0797	4.3351		1.8429	2.4451	4.1025	3.6984
H6	2.7285	2.1045	1.0816	3.7523	1.8429		3.0672	3.4752	2.4102
H7	2.1923	1.0831	2.0976	2.6939	2.4451	3.0672		2.5696	3.0865
H8	1.0905	2.1432	3.1898	2.0023	4.1025	3.4752	2.5696		1.7776
H9	1.0890	2.1420	2.6204	2.0165	3.6984	2.4102	3.0865	1.7776

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	123.361	C1	C2	H7	116.073
C2	C1	F4	110.081	C2	C1	H8	111.472
C2	C1	H9	111.467	C2	C3	H5	121.633
C2	C3	H6	121.358	C3	C2	H7	120.557
F4	C1	H8	106.566	F4	C1	H9	107.775
H5	C3	H6	117.008

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.173
2	C	-0.042
3	C	-0.370
4	F	-0.462
5	H	0.151
6	H	0.137
7	H	0.129
8	H	0.148
9	H	0.137

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

	x	y	z	Total
	1.583	0.766	0.909	1.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.146	-1.217	-2.135
y	-1.217	-22.838	-1.061
z	-2.135	-1.061	-25.163

Traceless
	x	y	z
x	-2.145	-1.217	-2.135
y	-1.217	2.816	-1.061
z	-2.135	-1.061	-0.671

Polar
3z²-r²	-1.342
x²-y²	-3.308
xy	-1.217
xz	-2.135
yz	-1.061

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

	x	y	z
x	7.344	0.265	-0.588
y	0.265	5.350	-0.201
z	-0.588	-0.201	4.983

<r²> (average value of r²) Å²

<r²>	88.899
(<r²>)^1/2	9.429

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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