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 HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-216.993533
Energy at 298.15K
HF Energy	-216.993533
Nuclear repulsion energy	116.907396

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 HSEh1PBE/cc-pVTZ

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'	3256	3129	4.34	54.75	0.70	0.82
2	A'	3169	3046	3.68	171.22	0.13	0.22
3	A'	3156	3033	9.27	31.21	0.69	0.82
4	A'	3024	2907	34.47	185.82	0.10	0.18
5	A'	1733	1666	5.79	26.22	0.12	0.21
6	A'	1490	1432	5.32	14.28	0.51	0.68
7	A'	1444	1388	7.63	10.15	0.52	0.69
8	A'	1415	1360	8.90	4.58	0.75	0.86
9	A'	1316	1264	0.13	17.24	0.29	0.45
10	A'	1149	1105	59.86	1.79	0.75	0.86
11	A'	1018	979	33.37	4.71	0.68	0.81
12	A'	923	887	1.10	3.82	0.08	0.15
13	A'	615	592	6.00	1.62	0.72	0.84
14	A'	266	256	2.01	1.23	0.52	0.68
15	A"	3060	2941	24.40	92.22	0.75	0.86
16	A"	1269	1220	0.01	5.43	0.75	0.86
17	A"	1048	1007	11.41	1.26	0.75	0.86
18	A"	1025	986	7.44	0.03	0.75	0.86
19	A"	963	926	47.10	1.28	0.75	0.86
20	A"	565	543	11.07	4.53	0.75	0.86
21	A"	187	180	2.68	2.77	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16045.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 15421.7 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 HSEh1PBE/cc-pVTZ

A	B	C
0.58458	0.20129	0.15405

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.208	0.000
C2	0.000	0.948	0.000
C3	1.319	0.849	0.000
F4	-0.267	-1.412	0.000
H5	1.946	1.731	0.000
H6	1.807	-0.117	0.000
H7	-0.483	1.921	0.000
H8	-1.582	-0.180	0.885
H9	-1.582	-0.180	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4868	2.4905	1.3777	3.4733	2.7442	2.1765	1.0960	1.0960
C2	1.4868		1.3228	2.3746	2.0977	2.0972	1.0868	2.1350	2.1350
C3	2.4905	1.3228		2.7619	1.0820	1.0824	2.0967	3.2031	3.2031
F4	1.3777	2.3746	2.7619		3.8439	2.4447	3.3402	2.0072	2.0072
H5	3.4733	2.0977	1.0820	3.8439		1.8537	2.4359	4.1089	4.1089
H6	2.7442	2.0972	1.0824	2.4447	1.8537		3.0654	3.5029	3.5029
H7	2.1765	1.0868	2.0967	3.3402	2.4359	3.0654		2.5316	2.5316
H8	1.0960	2.1350	3.2031	2.0072	4.1089	3.5029	2.5316		1.7699
H9	1.0960	2.1350	3.2031	2.0072	4.1089	3.5029	2.5316	1.7699

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	124.751	C1	C2	H7	114.612
C2	C1	F4	111.928	C2	C1	H8	110.601
C2	C1	H9	110.601	C2	C3	H5	121.120
C2	C3	H6	121.040	C3	C2	H7	120.637
F4	C1	H8	107.928	F4	C1	H9	107.928
H5	C3	H6	117.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.163
2	C	-0.157
3	C	-0.277
4	F	-0.226
5	H	0.121
6	H	0.130
7	H	0.123
8	H	0.062
9	H	0.062

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

	x	y	z	Total
	-0.897	1.407	0.000	1.668
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.203	-0.324	0.000
y	-0.324	-25.146	0.000
z	0.000	0.000	-25.119

Traceless
	x	y	z
x	3.930	-0.324	0.000
y	-0.324	-1.986	0.000
z	0.000	0.000	-1.944

Polar
3z²-r²	-3.888
x²-y²	3.944
xy	-0.324
xz	0.000
yz	0.000

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

	x	y	z
x	7.179	0.333	0.000
y	0.333	5.173	0.000
z	0.000	0.000	3.839

<r²> (average value of r²) Å²

<r²>	79.755
(<r²>)^1/2	8.931

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-216.992559
Energy at 298.15K
HF Energy	-216.992559
Nuclear repulsion energy	114.584762

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 HSEh1PBE/cc-pVTZ

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	3239	3113	9.87	64.00	0.59	0.74
2	A	3167	3044	5.45	121.73	0.24	0.39
3	A	3148	3025	8.47	73.57	0.12	0.21
4	A	3092	2972	22.13	69.65	0.69	0.82
5	A	3038	2919	32.66	138.82	0.09	0.17
6	A	1731	1664	0.71	26.34	0.14	0.24
7	A	1498	1440	3.48	5.32	0.63	0.77
8	A	1458	1402	19.80	9.10	0.63	0.77
9	A	1390	1336	10.76	3.61	0.38	0.55
10	A	1315	1264	0.12	13.16	0.37	0.54
11	A	1270	1221	4.24	9.10	0.69	0.81
12	A	1184	1138	2.61	1.13	0.70	0.82
13	A	1070	1028	118.27	4.59	0.62	0.76
14	A	1036	995	23.63	1.57	0.75	0.85
15	A	995	956	2.40	1.37	0.16	0.28
16	A	974	936	52.25	1.09	0.51	0.68
17	A	931	895	2.16	2.40	0.17	0.29
18	A	661	635	7.72	2.90	0.55	0.71
19	A	439	422	2.53	3.90	0.44	0.61
20	A	328	316	6.54	2.40	0.75	0.86
21	A	116	111	1.00	4.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16039.7 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 15415.8 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 HSEh1PBE/cc-pVTZ

A	B	C
0.94971	0.14289	0.13813

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.430	0.310
C2	0.642	-0.378	0.239
C3	1.796	0.090	-0.210
F4	-1.641	-0.225	-0.336
H5	2.693	-0.516	-0.215
H6	1.886	1.104	-0.584
H7	0.565	-1.398	0.603
H8	-0.916	0.578	1.349
H9	-0.468	1.406	-0.162

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4863	2.4786	1.3871	3.4695	2.7300	2.1893	1.0949	1.0928
C2	1.4863		1.3238	2.3599	2.1052	2.1030	1.0861	2.1386	2.1393
C3	2.4786	1.3238		3.4545	1.0826	1.0848	2.0959	3.1658	2.6193
F4	1.3871	2.3599	3.4545		4.3463	3.7782	2.6694	2.0025	2.0175
H5	3.4695	2.1052	1.0826	4.3463		1.8474	2.4450	4.0825	3.7001
H6	2.7300	2.1030	1.0848	3.7782	1.8474		3.0691	3.4445	2.4108
H7	2.1893	1.0861	2.0959	2.6694	2.4450	3.0691		2.5799	3.0850
H8	1.0949	2.1386	3.1658	2.0025	4.0825	3.4445	2.5799		1.7796
H9	1.0928	2.1393	2.6193	2.0175	3.7001	2.4108	3.0850	1.7796

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	123.676	C1	C2	H7	115.780
C2	C1	F4	110.385	C2	C1	H8	110.988
C2	C1	H9	111.174	C2	C3	H5	121.730
C2	C3	H6	121.336	C3	C2	H7	120.533
F4	C1	H8	106.987	F4	C1	H9	108.301
H5	C3	H6	116.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.159
2	C	-0.127
3	C	-0.267
4	F	-0.237
5	H	0.125
6	H	0.115
7	H	0.126
8	H	0.054
9	H	0.051

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

	x	y	z	Total
	1.425	0.702	0.807	1.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.526	-1.069	-1.797
y	-1.069	-22.429	-0.958
z	-1.797	-0.958	-24.723

Traceless
	x	y	z
x	-1.950	-1.069	-1.797
y	-1.069	2.696	-0.958
z	-1.797	-0.958	-0.745

Polar
3z²-r²	-1.491
x²-y²	-3.097
xy	-1.069
xz	-1.797
yz	-0.958

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

	x	y	z
x	7.007	0.206	-0.757
y	0.206	5.022	-0.394
z	-0.757	-0.394	4.206

<r²> (average value of r²) Å²

<r²>	88.608
(<r²>)^1/2	9.413

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

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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