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 B3LYPultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.168018
Energy at 298.15K
HF Energy	-217.168018
Nuclear repulsion energy	115.678773

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 B3LYPultrafine/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'	3250	3250	4.96	55.09	0.72	0.83
2	A'	3159	3159	4.06	177.81	0.10	0.19
3	A'	3146	3146	10.79	37.15	0.62	0.77
4	A'	3021	3021	34.74	198.70	0.09	0.16
5	A'	1714	1714	6.23	43.32	0.05	0.09
6	A'	1465	1465	4.17	13.68	0.51	0.67
7	A'	1437	1437	6.04	9.53	0.35	0.52
8	A'	1386	1386	10.30	3.06	0.74	0.85
9	A'	1308	1308	0.19	21.31	0.22	0.36
10	A'	1112	1112	47.81	1.34	0.69	0.82
11	A'	994	994	47.86	4.83	0.64	0.78
12	A'	904	904	4.74	6.37	0.04	0.08
13	A'	601	601	7.62	1.73	0.68	0.81
14	A'	257	257	2.34	1.39	0.42	0.59
15	A"	3061	3061	20.14	90.81	0.75	0.86
16	A"	1242	1242	0.02	3.81	0.75	0.86
17	A"	1037	1037	9.83	1.37	0.75	0.86
18	A"	1007	1007	3.94	0.12	0.75	0.86
19	A"	977	977	51.34	1.91	0.75	0.86
20	A"	561	561	11.32	1.29	0.75	0.86
21	A"	169	169	3.19	0.98	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15904.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15904.0 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 B3LYPultrafine/daug-cc-pVDZ

A	B	C
0.57392	0.19639	0.15051

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.206	0.000
C2	0.000	0.953	0.000
C3	1.332	0.866	0.000
F4	-0.269	-1.432	0.000
H5	1.951	1.762	0.000
H6	1.839	-0.098	0.000
H7	-0.492	1.930	0.000
H8	-1.592	-0.191	0.893
H9	-1.592	-0.191	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4964	2.5182	1.4014	3.5026	2.7876	2.1838	1.1015	1.1015
C2	1.4964		1.3346	2.4003	2.1119	2.1177	1.0938	2.1544	2.1544
C3	2.5182	1.3346		2.8008	1.0889	1.0890	2.1111	3.2349	3.2349
F4	1.4014	2.4003	2.8008		3.8896	2.4945	3.3697	2.0218	2.0218
H5	3.5026	2.1119	1.0889	3.8896		1.8630	2.4482	4.1430	4.1430
H6	2.7876	2.1177	1.0890	2.4945	1.8630		3.0890	3.5463	3.5463
H7	2.1838	1.0938	2.1111	3.3697	2.4482	3.0890		2.5511	2.5511
H8	1.1015	2.1544	3.2349	2.0218	4.1430	3.5463	2.5511		1.7851
H9	1.1015	2.1544	3.2349	2.0218	4.1430	3.5463	2.5511	1.7851

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	125.522	C1	C2	H7	114.035
C2	C1	F4	111.809	C2	C1	H8	111.134
C2	C1	H9	111.134	C2	C3	H5	120.915
C2	C3	H6	121.471	C3	C2	H7	120.443
F4	C1	H8	107.153	F4	C1	H9	107.153
H5	C3	H6	117.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.950
2	C	2.387
3	C	1.056
4	F	-0.745
5	H	-1.141
6	H	-0.810
7	H	-1.154
8	H	-0.272
9	H	-0.272

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

	x	y	z	Total
	-0.928	1.578	0.000	1.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.545	-0.314	0.000
y	-0.314	-26.045	0.000
z	0.000	0.000	-25.552

Traceless
	x	y	z
x	4.254	-0.314	0.000
y	-0.314	-2.497	0.000
z	0.000	0.000	-1.757

Polar
3z²-r²	-3.515
x²-y²	4.500
xy	-0.314
xz	0.000
yz	0.000

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

	x	y	z
x	7.707	0.374	0.000
y	0.374	5.904	0.000
z	0.000	0.000	4.870

<r²> (average value of r²) Å²

<r²>	81.569
(<r²>)^1/2	9.032

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.168260
Energy at 298.15K
HF Energy	-217.168260
Nuclear repulsion energy	113.499960

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 B3LYPultrafine/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	3234	3234	10.69	64.68	0.60	0.75
2	A	3164	3164	6.93	110.98	0.23	0.38
3	A	3139	3139	8.10	93.26	0.09	0.17
4	A	3101	3101	17.94	67.70	0.71	0.83
5	A	3041	3041	30.78	144.97	0.08	0.14
6	A	1709	1709	0.48	45.65	0.07	0.13
7	A	1476	1476	5.61	3.84	0.53	0.69
8	A	1447	1447	12.74	11.11	0.48	0.64
9	A	1359	1359	12.70	4.30	0.24	0.39
10	A	1312	1312	0.15	15.52	0.30	0.47
11	A	1243	1243	4.62	7.59	0.67	0.80
12	A	1172	1172	2.58	1.03	0.43	0.60
13	A	1028	1028	9.04	1.48	0.72	0.84
14	A	999	999	97.73	7.65	0.65	0.78
15	A	990	990	85.72	0.74	0.73	0.84
16	A	976	976	14.59	2.90	0.04	0.08
17	A	922	922	6.94	4.13	0.14	0.24
18	A	658	658	7.36	1.78	0.25	0.40
19	A	431	431	2.23	3.84	0.30	0.46
20	A	335	335	8.30	1.30	0.74	0.85
21	A	114	114	1.05	2.68	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15925.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15925.6 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 B3LYPultrafine/daug-cc-pVDZ

A	B	C
0.89940	0.14097	0.13719

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

Geometric Data calculated at B3LYPultrafine/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.433	0.337
C2	0.649	-0.374	0.263
C3	1.801	0.092	-0.228
F4	-1.644	-0.229	-0.363
H5	2.704	-0.518	-0.240
H6	1.884	1.103	-0.631
H7	0.586	-1.392	0.654
H8	-0.961	0.545	1.372
H9	-0.484	1.423	-0.121

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4944	2.4968	1.4153	3.4926	2.7544	2.2030	1.0998	1.0980
C2	1.4944		1.3361	2.3815	2.1205	2.1219	1.0925	2.1600	2.1587
C3	2.4968	1.3361		3.4627	1.0894	1.0914	2.1109	3.2242	2.6468
F4	1.4153	2.3815	3.4627		4.3593	3.7800	2.7128	2.0185	2.0333
H5	3.4926	2.1205	1.0894	4.3593		1.8579	2.4596	4.1426	3.7341
H6	2.7544	2.1219	1.0914	3.7800	1.8579		3.0915	3.5234	2.4427
H7	2.2030	1.0925	2.1109	2.7128	2.4596	3.0915		2.5807	3.1097
H8	1.0998	2.1600	3.2242	2.0185	4.1426	3.5234	2.5807		1.7967
H9	1.0980	2.1587	2.6468	2.0333	3.7341	2.4427	3.1097	1.7967

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	123.698	C1	C2	H7	115.901
C2	C1	F4	109.831	C2	C1	H8	111.837
C2	C1	H9	111.842	C2	C3	H5	121.589
C2	C3	H6	121.561	C3	C2	H7	120.396
F4	C1	H8	106.068	F4	C1	H9	107.331
H5	C3	H6	116.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.519
2	C	2.172
3	C	1.180
4	F	-0.404
5	H	-1.067
6	H	-0.969
7	H	-1.112
8	H	-0.433
9	H	-0.885

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

	x	y	z	Total
	1.625	0.781	0.922	2.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.298	-1.254	-2.152
y	-1.254	-22.951	-1.052
z	-2.152	-1.052	-25.147

Traceless
	x	y	z
x	-2.248	-1.254	-2.152
y	-1.254	2.772	-1.052
z	-2.152	-1.052	-0.523

Polar
3z²-r²	-1.046
x²-y²	-3.347
xy	-1.254
xz	-2.152
yz	-1.052

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

	x	y	z
x	7.749	0.228	-0.645
y	0.228	5.652	-0.230
z	-0.645	-0.230	5.235

<r²> (average value of r²) Å²

<r²>	89.979
(<r²>)^1/2	9.486

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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