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 HF/cc-pVDZ

	hartrees
Energy at 0K	-215.935170
Energy at 298.15K
HF Energy	-215.935170
Nuclear repulsion energy	117.086609

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 HF/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'	3412	3098	6.67	58.51	0.74	0.85
2	A'	3325	3019	7.92	163.30	0.14	0.24
3	A'	3306	3002	12.55	30.03	0.75	0.86
4	A'	3205	2910	48.05	165.30	0.12	0.21
5	A'	1872	1700	3.20	33.69	0.20	0.33
6	A'	1609	1461	0.99	14.90	0.63	0.77
7	A'	1556	1413	22.00	7.29	0.63	0.77
8	A'	1534	1393	10.08	4.38	0.55	0.71
9	A'	1410	1280	0.39	23.91	0.34	0.51
10	A'	1229	1116	72.13	2.02	0.75	0.85
11	A'	1093	992	42.83	5.65	0.68	0.81
12	A'	971	881	2.70	7.15	0.13	0.23
13	A'	654	594	9.38	1.87	0.73	0.84
14	A'	289	263	2.84	1.39	0.58	0.74
15	A"	3249	2950	46.10	100.12	0.75	0.86
16	A"	1367	1241	0.50	7.23	0.75	0.86
17	A"	1147	1041	17.52	2.67	0.75	0.86
18	A"	1103	1002	5.70	0.01	0.75	0.86
19	A"	1071	972	46.83	2.76	0.75	0.86
20	A"	612	555	9.21	9.48	0.75	0.86
21	A"	190	173	3.82	5.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17100.3 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 15527.1 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 HF/cc-pVDZ

A	B	C
0.58846	0.20136	0.15435

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.939	-0.218	0.000
C2	0.000	0.947	0.000
C3	1.317	0.853	0.000
F4	-0.264	-1.406	0.000
H5	1.940	1.738	0.000
H6	1.812	-0.108	0.000
H7	-0.483	1.920	0.000
H8	-1.579	-0.196	0.884
H9	-1.579	-0.196	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4965	2.4973	1.3672	3.4806	2.7539	2.1855	1.0916	1.0916
C2	1.4965		1.3201	2.3681	2.0947	2.0974	1.0861	2.1405	2.1405
C3	2.4973	1.3201		2.7570	1.0824	1.0817	2.0925	3.2043	3.2043
F4	1.3672	2.3681	2.7570		3.8395	2.4482	3.3332	1.9944	1.9944
H5	3.4806	2.0947	1.0824	3.8395		1.8511	2.4299	4.1114	4.1114
H6	2.7539	2.0974	1.0817	2.4482	1.8511		3.0634	3.5059	3.5059
H7	2.1855	1.0861	2.0925	3.3332	2.4299	3.0634		2.5411	2.5411
H8	1.0916	2.1405	3.2043	1.9944	4.1114	3.5059	2.5411		1.7684
H9	1.0916	2.1405	3.2043	1.9944	4.1114	3.5059	2.5411	1.7684

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	124.789	C1	C2	H7	114.681
C2	C1	F4	111.495	C2	C1	H8	110.624
C2	C1	H9	110.624	C2	C3	H5	121.037
C2	C3	H6	121.365	C3	C2	H7	120.530
F4	C1	H8	107.888	F4	C1	H9	107.888
H5	C3	H6	117.599

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.387
2	C	-0.252
3	C	-0.005
4	F	-0.338
5	H	0.048
6	H	0.058
7	H	0.031
8	H	0.036
9	H	0.036

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

	x	y	z	Total
	-0.941	1.615	0.000	1.869
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.865	-0.319	0.000
y	-0.319	-25.614	0.000
z	0.000	0.000	-25.135

Traceless
	x	y	z
x	4.509	-0.319	0.000
y	-0.319	-2.614	0.000
z	0.000	0.000	-1.895

Polar
3z²-r²	-3.790
x²-y²	4.749
xy	-0.319
xz	0.000
yz	0.000

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

	x	y	z
x	6.719	0.202	0.000
y	0.202	4.400	0.000
z	0.000	0.000	2.988

<r²> (average value of r²) Å²

<r²>	79.688
(<r²>)^1/2	8.927

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-215.933976
Energy at 298.15K
HF Energy	-215.933976
Nuclear repulsion energy	114.781565

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 HF/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	3392	3080	14.45	66.62	0.61	0.76
2	A	3325	3019	7.59	121.85	0.25	0.40
3	A	3299	2995	15.20	67.00	0.15	0.26
4	A	3274	2973	29.66	69.09	0.74	0.85
5	A	3216	2920	45.59	123.75	0.11	0.21
6	A	1870	1698	0.48	32.85	0.20	0.33
7	A	1614	1466	2.11	6.18	0.73	0.84
8	A	1570	1425	34.51	8.46	0.68	0.81
9	A	1504	1366	20.30	5.30	0.36	0.53
10	A	1407	1277	0.08	18.52	0.38	0.55
11	A	1368	1242	4.79	12.27	0.72	0.84
12	A	1267	1150	3.82	1.98	0.64	0.78
13	A	1157	1050	157.96	5.22	0.71	0.83
14	A	1122	1018	15.48	2.89	0.74	0.85
15	A	1075	976	40.80	2.40	0.74	0.85
16	A	1059	961	16.32	1.77	0.10	0.18
17	A	992	901	4.87	3.75	0.15	0.26
18	A	702	638	7.91	6.28	0.62	0.77
19	A	467	424	2.70	4.69	0.48	0.65
20	A	355	322	7.84	3.41	0.75	0.86
21	A	123	112	1.56	7.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17078.0 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 15506.8 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 HF/cc-pVDZ

A	B	C
0.96463	0.14306	0.13775

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.612	0.438	0.295
C2	0.642	-0.374	0.233
C3	1.802	0.088	-0.201
F4	-1.638	-0.233	-0.324
H5	2.692	-0.528	-0.197
H6	1.909	1.100	-0.575
H7	0.557	-1.394	0.594
H8	-0.917	0.604	1.329
H9	-0.488	1.402	-0.198

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4957	2.4892	1.3736	3.4779	2.7482	2.1941	1.0908	1.0891
C2	1.4957		1.3210	2.3514	2.1003	2.1046	1.0854	2.1425	2.1482
C3	2.4892	1.3210		3.4567	1.0826	1.0845	2.0914	3.1622	2.6401
F4	1.3736	2.3514	3.4567		4.3422	3.7978	2.6474	1.9888	2.0026
H5	3.4779	2.1003	1.0826	4.3422		1.8454	2.4357	4.0789	3.7200
H6	2.7482	2.1046	1.0845	3.7978	1.8454		3.0678	3.4437	2.4457
H7	2.1941	1.0854	2.0914	2.6474	2.4357	3.0678		2.5899	3.0877
H8	1.0908	2.1425	3.1622	1.9888	4.0789	3.4437	2.5899		1.7753
H9	1.0891	2.1482	2.6401	2.0026	3.7200	2.4457	3.0877	1.7753

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	124.072	C1	C2	H7	115.523
C2	C1	F4	109.997	C2	C1	H8	110.886
C2	C1	H9	111.454	C2	C3	H5	121.490
C2	C3	H6	121.753	C3	C2	H7	120.393
F4	C1	H8	107.052	F4	C1	H9	108.263
H5	C3	H6	116.757

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.377
2	C	-0.208
3	C	-0.016
4	F	-0.349
5	H	0.054
6	H	0.043
7	H	0.040
8	H	0.034
9	H	0.025

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

	x	y	z	Total
	1.579	0.872	0.901	2.016
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.940	-1.173	-1.934
y	-1.173	-22.358	-0.983
z	-1.934	-0.983	-24.760

Traceless
	x	y	z
x	-2.381	-1.173	-1.934
y	-1.173	2.992	-0.983
z	-1.934	-0.983	-0.610

Polar
3z²-r²	-1.221
x²-y²	-3.582
xy	-1.173
xz	-1.934
yz	-0.983

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

	x	y	z
x	6.333	0.326	-0.903
y	0.326	4.396	-0.540
z	-0.903	-0.540	3.382

<r²> (average value of r²) Å²

<r²>	88.690
(<r²>)^1/2	9.418

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

using model chemistry: HF/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: HF/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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