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 wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.095512
Energy at 298.15K
HF Energy	-217.095512
Nuclear repulsion energy	116.046626

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 wB97X-D/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'	3273	3134	4.85	50.77	0.71	0.83
2	A'	3183	3047	6.01	175.59	0.12	0.22
3	A'	3168	3033	9.00	24.72	0.55	0.71
4	A'	3045	2915	34.20	179.77	0.09	0.16
5	A'	1745	1670	6.12	44.66	0.06	0.11
6	A'	1477	1414	4.64	11.16	0.54	0.70
7	A'	1444	1382	8.90	7.81	0.41	0.58
8	A'	1401	1341	9.34	2.78	0.60	0.75
9	A'	1316	1260	0.24	19.30	0.23	0.37
10	A'	1133	1085	57.82	1.40	0.73	0.85
11	A'	1011	968	41.24	4.72	0.66	0.79
12	A'	918	879	3.07	6.57	0.04	0.07
13	A'	610	584	7.71	1.71	0.69	0.81
14	A'	268	256	2.34	1.32	0.45	0.62
15	A"	3094	2962	19.13	79.74	0.75	0.86
16	A"	1258	1204	0.00	3.51	0.75	0.86
17	A"	1044	999	11.24	1.42	0.75	0.86
18	A"	1013	970	8.97	0.14	0.75	0.86
19	A"	974	933	49.62	2.77	0.75	0.86
20	A"	563	539	12.05	1.34	0.75	0.86
21	A"	172	165	3.28	0.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16054.3 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15368.8 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.57758	0.19784	0.15162

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.208	0.000
C2	0.000	0.951	0.000
C3	1.328	0.861	0.000
F4	-0.268	-1.425	0.000
H5	1.948	1.756	0.000
H6	1.830	-0.106	0.000
H7	-0.490	1.929	0.000
H8	-1.588	-0.189	0.893
H9	-1.588	-0.189	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4953	2.5109	1.3915	3.4966	2.7756	2.1851	1.1011	1.1011
C2	1.4953		1.3309	2.3912	2.1082	2.1133	1.0939	2.1494	2.1494
C3	2.5109	1.3309		2.7881	1.0894	1.0896	2.1087	3.2253	3.2253
F4	1.3915	2.3912	2.7881		3.8775	2.4781	3.3614	2.0162	2.0162
H5	3.4966	2.1082	1.0894	3.8775		1.8663	2.4448	4.1339	4.1339
H6	2.7756	2.1133	1.0896	2.4781	1.8663		3.0862	3.5334	3.5334
H7	2.1851	1.0939	2.1087	3.3614	2.4448	3.0862		2.5476	2.5476
H8	1.1011	2.1494	3.2253	2.0162	4.1339	3.5334	2.5476		1.7859
H9	1.1011	2.1494	3.2253	2.0162	4.1339	3.5334	2.5476	1.7859

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	125.261	C1	C2	H7	114.224
C2	C1	F4	111.808	C2	C1	H8	110.844
C2	C1	H9	110.844	C2	C3	H5	120.837
C2	C3	H6	121.309	C3	C2	H7	120.515
F4	C1	H8	107.402	F4	C1	H9	107.402
H5	C3	H6	117.854

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.890
2	C	0.717
3	C	0.420
4	F	-0.435
5	H	-0.391
6	H	-0.431
7	H	-0.512
8	H	-0.129
9	H	-0.129

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

	x	y	z	Total
	-0.928	1.555	0.000	1.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.160	-0.293	0.000
y	-0.293	-25.621	0.000
z	0.000	0.000	-25.364

Traceless
	x	y	z
x	4.333	-0.293	0.000
y	-0.293	-2.359	0.000
z	0.000	0.000	-1.974

Polar
3z²-r²	-3.947
x²-y²	4.462
xy	-0.293
xz	0.000
yz	0.000

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

	x	y	z
x	7.538	0.328	0.000
y	0.328	5.709	0.000
z	0.000	0.000	4.785

<r²> (average value of r²) Å²

<r²>	80.917
(<r²>)^1/2	8.995

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.095457
Energy at 298.15K
HF Energy	-217.095457
Nuclear repulsion energy	113.842240

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 wB97X-D/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	3257	3118	10.68	58.97	0.60	0.75
2	A	3189	3053	6.16	111.11	0.22	0.36
3	A	3158	3023	8.91	79.63	0.09	0.17
4	A	3123	2990	17.94	61.90	0.73	0.85
5	A	3060	2929	30.95	133.71	0.07	0.13
6	A	1741	1666	0.54	45.51	0.07	0.14
7	A	1487	1423	6.04	2.95	0.61	0.76
8	A	1454	1392	17.50	9.38	0.53	0.69
9	A	1373	1315	12.03	4.68	0.20	0.33
10	A	1318	1261	0.08	13.85	0.30	0.47
11	A	1257	1204	4.63	6.92	0.68	0.81
12	A	1181	1131	2.88	1.15	0.40	0.57
13	A	1039	995	111.82	4.72	0.60	0.75
14	A	1029	985	40.01	3.32	0.67	0.80
15	A	990	948	22.93	2.18	0.37	0.54
16	A	983	941	39.83	2.65	0.20	0.33
17	A	931	891	3.24	3.36	0.11	0.20
18	A	659	631	8.06	1.61	0.27	0.43
19	A	440	421	2.18	3.57	0.31	0.48
20	A	338	324	8.01	1.20	0.74	0.85
21	A	112	108	1.03	2.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16059.4 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15373.7 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.91590	0.14169	0.13747

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.431	0.327
C2	0.647	-0.378	0.252
C3	1.800	0.093	-0.220
F4	-1.642	-0.227	-0.353
H5	2.703	-0.518	-0.230
H6	1.884	1.110	-0.608
H7	0.579	-1.401	0.629
H8	-0.945	0.554	1.367
H9	-0.481	1.420	-0.137

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4943	2.4918	1.4025	3.4882	2.7464	2.2040	1.1001	1.0988
C2	1.4943		1.3323	2.3720	2.1165	2.1180	1.0930	2.1553	2.1572
C3	2.4918	1.3323		3.4595	1.0899	1.0920	2.1085	3.2043	2.6401
F4	1.4025	2.3720	3.4595		4.3561	3.7798	2.6974	2.0132	2.0265
H5	3.4882	2.1165	1.0899	4.3561		1.8610	2.4556	4.1241	3.7281
H6	2.7464	2.1180	1.0920	3.7798	1.8610		3.0892	3.4952	2.4315
H7	2.2040	1.0930	2.1085	2.6974	2.4556	3.0892		2.5866	3.1093
H8	1.1001	2.1553	3.2043	2.0132	4.1241	3.4952	2.5866		1.7958
H9	1.0988	2.1572	2.6401	2.0265	3.7281	2.4315	3.1093	1.7958

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	123.568	C1	C2	H7	115.965
C2	C1	F4	109.897	C2	C1	H8	111.456
C2	C1	H9	111.679	C2	C3	H5	121.487
C2	C3	H6	121.456	C3	C2	H7	120.458
F4	C1	H8	106.491	F4	C1	H9	107.602
H5	C3	H6	117.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.798
2	C	0.936
3	C	0.474
4	F	-0.454
5	H	-0.372
6	H	-0.430
7	H	-0.485
8	H	-0.168
9	H	-0.300

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

	x	y	z	Total
	1.572	0.780	0.901	1.973
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.876	-1.245	-2.143
y	-1.245	-22.573	-1.088
z	-2.143	-1.088	-24.968

Traceless
	x	y	z
x	-2.106	-1.245	-2.143
y	-1.245	2.849	-1.088
z	-2.143	-1.088	-0.743

Polar
3z²-r²	-1.487
x²-y²	-3.303
xy	-1.245
xz	-2.143
yz	-1.088

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

	x	y	z
x	7.516	0.273	-0.615
y	0.273	5.508	-0.210
z	-0.615	-0.210	5.118

<r²> (average value of r²) Å²

<r²>	89.444
(<r²>)^1/2	9.458

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

using model chemistry: wB97X-D/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: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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