CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at B97D3/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.043328
Energy at 298.15K
HF Energy	-217.043328
Nuclear repulsion energy	115.126464

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 B97D3/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'	3200	3200	8.82	58.22	0.72	0.84
2	A'	3107	3107	5.61	176.67	0.10	0.18
3	A'	3091	3091	16.90	52.12	0.49	0.65
4	A'	2957	2957	44.30	214.73	0.09	0.17
5	A'	1673	1673	6.81	43.04	0.05	0.09
6	A'	1433	1433	4.16	14.33	0.49	0.66
7	A'	1410	1410	4.03	11.53	0.34	0.51
8	A'	1355	1355	11.32	4.10	0.75	0.86
9	A'	1283	1283	0.17	20.86	0.22	0.36
10	A'	1084	1084	41.76	1.23	0.70	0.82
11	A'	968	968	52.47	4.80	0.61	0.76
12	A'	883	883	7.14	5.93	0.05	0.10
13	A'	590	590	7.30	1.77	0.68	0.81
14	A'	253	253	2.12	1.47	0.41	0.58
15	A"	2997	2997	26.26	99.73	0.75	0.86
16	A"	1215	1215	0.09	4.02	0.75	0.86
17	A"	1004	1004	11.83	0.82	0.75	0.86
18	A"	985	985	5.95	0.16	0.75	0.86
19	A"	935	935	44.61	2.07	0.75	0.86
20	A"	542	542	11.17	1.15	0.75	0.86
21	A"	162	162	2.97	0.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15563.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15563.0 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 B97D3/daug-cc-pVDZ

A	B	C
0.57131	0.19358	0.14872

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

Geometric Data calculated at B97D3/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.207	0.000
C2	0.000	0.955	0.000
C3	1.339	0.877	0.000
F4	-0.274	-1.444	0.000
H5	1.953	1.780	0.000
H6	1.854	-0.087	0.000
H7	-0.500	1.932	0.000
H8	-1.596	-0.189	0.896
H9	-1.596	-0.189	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4988	2.5297	1.4087	3.5157	2.8040	2.1855	1.1063	1.1063
C2	1.4988		1.3410	2.4143	2.1204	2.1267	1.0979	2.1582	2.1582
C3	2.5297	1.3410		2.8258	1.0927	1.0926	2.1200	3.2482	3.2482
F4	1.4087	2.4143	2.8258		3.9184	2.5239	3.3840	2.0314	2.0314
H5	3.5157	2.1204	1.0927	3.9184		1.8695	2.4575	4.1565	4.1565
H6	2.8040	2.1267	1.0926	2.5239	1.8695		3.1012	3.5661	3.5661
H7	2.1855	1.0979	2.1200	3.3840	2.4575	3.1012		2.5505	2.5505
H8	1.1063	2.1582	3.2482	2.0314	4.1565	3.5661	2.5505		1.7917
H9	1.1063	2.1582	3.2482	2.0314	4.1565	3.5661	2.5505	1.7917

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	125.855	C1	C2	H7	113.735
C2	C1	F4	112.237	C2	C1	H8	110.988
C2	C1	H9	110.988	C2	C3	H5	120.875
C2	C3	H6	121.494	C3	C2	H7	120.410
F4	C1	H8	107.131	F4	C1	H9	107.131
H5	C3	H6	117.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.666
2	C	2.268
3	C	0.872
4	F	-0.702
5	H	-1.008
6	H	-0.745
7	H	-1.016
8	H	-0.168
9	H	-0.168

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

	x	y	z	Total
	-0.897	1.525	0.000	1.769
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.530	-0.334	0.000
y	-0.334	-25.863	0.000
z	0.000	0.000	-25.456

Traceless
	x	y	z
x	4.129	-0.334	0.000
y	-0.334	-2.370	0.000
z	0.000	0.000	-1.760

Polar
3z²-r²	-3.519
x²-y²	4.333
xy	-0.334
xz	0.000
yz	0.000

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

	x	y	z
x	7.916	0.429	0.000
y	0.429	6.118	0.000
z	0.000	0.000	5.016

<r²> (average value of r²) Å²

<r²>	82.265
(<r²>)^1/2	9.070

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.043899
Energy at 298.15K
HF Energy	-217.043899
Nuclear repulsion energy	113.035595

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 B97D3/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	3182	3182	16.87	69.11	0.60	0.75
2	A	3112	3112	10.24	119.96	0.23	0.38
3	A	3085	3085	12.73	97.66	0.09	0.17
4	A	3042	3042	23.37	73.35	0.70	0.83
5	A	2979	2979	38.76	153.97	0.08	0.14
6	A	1666	1666	0.45	45.30	0.07	0.13
7	A	1447	1447	5.20	4.40	0.48	0.65
8	A	1418	1418	9.98	11.67	0.47	0.64
9	A	1330	1330	12.87	4.66	0.26	0.42
10	A	1287	1287	0.23	14.52	0.31	0.47
11	A	1217	1217	4.94	7.93	0.67	0.80
12	A	1148	1148	2.32	0.93	0.41	0.58
13	A	999	999	13.23	0.76	0.74	0.85
14	A	960	960	61.82	3.95	0.69	0.82
15	A	956	956	14.40	5.46	0.44	0.61
16	A	949	949	109.22	1.98	0.18	0.31
17	A	902	902	15.28	5.45	0.18	0.31
18	A	641	641	7.20	1.79	0.24	0.39
19	A	424	424	2.22	3.96	0.30	0.46
20	A	329	329	8.17	1.37	0.74	0.85
21	A	112	112	0.90	2.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15592.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15592.8 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 B97D3/daug-cc-pVDZ

A	B	C
0.88668	0.13992	0.13645

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

Geometric Data calculated at B97D3/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.427	0.347
C2	0.652	-0.379	0.265
C3	1.805	0.096	-0.232
F4	-1.650	-0.224	-0.371
H5	2.715	-0.511	-0.251
H6	1.880	1.113	-0.631
H7	0.594	-1.403	0.653
H8	-0.965	0.521	1.387
H9	-0.480	1.430	-0.094

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4967	2.5023	1.4246	3.5024	2.7582	2.2097	1.1044	1.1024
C2	1.4967		1.3427	2.3932	2.1304	2.1300	1.0962	2.1649	2.1637
C3	2.5023	1.3427		3.4728	1.0933	1.0953	2.1204	3.2374	2.6498
F4	1.4246	2.3932	3.4728		4.3758	3.7832	2.7341	2.0290	2.0441
H5	3.5024	2.1304	1.0933	4.3758		1.8652	2.4718	4.1583	3.7412
H6	2.7582	2.1300	1.0953	3.7832	1.8652		3.1034	3.5381	2.4407
H7	2.2097	1.0962	2.1204	2.7341	2.4718	3.1034		2.5830	3.1198
H8	1.1044	2.1649	3.2374	2.0290	4.1583	3.5381	2.5830		1.8043
H9	1.1024	2.1637	2.6498	2.0441	3.7412	2.4407	3.1198	1.8043

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	123.502	C1	C2	H7	116.047
C2	C1	F4	109.988	C2	C1	H8	111.784
C2	C1	H9	111.811	C2	C3	H5	121.644
C2	C3	H6	121.441	C3	C2	H7	120.444
F4	C1	H8	106.011	F4	C1	H9	107.293
H5	C3	H6	116.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.237
2	C	2.041
3	C	0.936
4	F	-0.385
5	H	-0.937
6	H	-0.879
7	H	-0.960
8	H	-0.314
9	H	-0.739

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

	x	y	z	Total
	1.596	0.728	0.908	1.975
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.105	-1.188	-2.113
y	-1.188	-22.874	-1.014
z	-2.113	-1.014	-25.044

Traceless
	x	y	z
x	-2.146	-1.188	-2.113
y	-1.188	2.700	-1.014
z	-2.113	-1.014	-0.555

Polar
3z²-r²	-1.109
x²-y²	-3.231
xy	-1.188
xz	-2.113
yz	-1.014

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

	x	y	z
x	7.998	0.203	-0.649
y	0.203	5.820	-0.224
z	-0.649	-0.224	5.387

<r²> (average value of r²) Å²

<r²>	90.417
(<r²>)^1/2	9.509

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

using model chemistry: B97D3/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: B97D3/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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