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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-217.225310
Energy at 298.15K
HF Energy	-217.225310
Nuclear repulsion energy	116.444318

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/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'	3234	3126	5.80	55.94	0.71	0.83
2	A'	3152	3047	3.88	155.28	0.12	0.21
3	A'	3134	3030	12.07	52.69	0.47	0.64
4	A'	3008	2908	36.33	185.33	0.10	0.18
5	A'	1717	1660	5.69	23.04	0.11	0.20
6	A'	1497	1447	3.76	14.91	0.51	0.68
7	A'	1451	1403	5.20	9.95	0.49	0.66
8	A'	1416	1369	10.82	5.71	0.71	0.83
9	A'	1321	1277	0.13	17.98	0.29	0.45
10	A'	1130	1092	46.67	1.68	0.75	0.85
11	A'	1011	977	44.73	4.76	0.68	0.81
12	A'	906	876	1.80	3.98	0.08	0.16
13	A'	612	591	6.77	1.76	0.73	0.84
14	A'	265	256	2.15	1.28	0.52	0.69
15	A"	3038	2937	27.32	93.88	0.75	0.86
16	A"	1266	1224	0.01	5.67	0.75	0.86
17	A"	1049	1014	10.40	1.10	0.75	0.86
18	A"	1023	989	8.27	0.07	0.75	0.86
19	A"	964	932	44.76	1.25	0.75	0.86
20	A"	564	546	10.45	4.81	0.75	0.86
21	A"	179	173	2.63	2.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15968.2 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 15436.4 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/cc-pVTZ

A	B	C
0.58215	0.19877	0.15241

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.939	-0.209	0.000
C2	0.000	0.951	0.000
C3	1.321	0.861	0.000
F4	-0.266	-1.424	0.000
H5	1.942	1.746	0.000
H6	1.819	-0.098	0.000
H7	-0.488	1.921	0.000
H8	-1.584	-0.186	0.885
H9	-1.584	-0.186	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4926	2.5013	1.3885	3.4821	2.7604	2.1771	1.0947	1.0947
C2	1.4926		1.3242	2.3892	2.0984	2.0996	1.0859	2.1408	2.1408
C3	2.5013	1.3242		2.7823	1.0809	1.0810	2.0967	3.2122	3.2122
F4	1.3885	2.3892	2.7823		3.8633	2.4706	3.3516	2.0123	2.0123
H5	3.4821	2.0984	1.0809	3.8633		1.8489	2.4361	4.1165	4.1165
H6	2.7604	2.0996	1.0810	2.4706	1.8489		3.0656	3.5166	3.5166
H7	2.1771	1.0859	2.0967	3.3516	2.4361	3.0656		2.5341	2.5341
H8	1.0947	2.1408	3.2122	2.0123	4.1165	3.5166	2.5341		1.7695
H9	1.0947	2.1408	3.2122	2.0123	4.1165	3.5166	2.5341	1.7695

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	125.136	C1	C2	H7	114.279
C2	C1	F4	111.998	C2	C1	H8	110.737
C2	C1	H9	110.737	C2	C3	H5	121.162
C2	C3	H6	121.272	C3	C2	H7	120.585
F4	C1	H8	107.676	F4	C1	H9	107.676
H5	C3	H6	117.566

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.162
2	C	-0.133
3	C	-0.275
4	F	-0.242
5	H	0.115
6	H	0.129
7	H	0.118
8	H	0.063
9	H	0.063

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

	x	y	z	Total
	-0.901	1.456	0.000	1.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.400	-0.318	0.000
y	-0.318	-25.493	0.000
z	0.000	0.000	-25.230

Traceless
	x	y	z
x	3.961	-0.318	0.000
y	-0.318	-2.178	0.000
z	0.000	0.000	-1.783

Polar
3z²-r²	-3.566
x²-y²	4.093
xy	-0.318
xz	0.000
yz	0.000

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

	x	y	z
x	7.211	0.340	0.000
y	0.340	5.218	0.000
z	0.000	0.000	3.840

<r²> (average value of r²) Å²

<r²>	80.516
(<r²>)^1/2	8.973

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-217.224726
Energy at 298.15K
HF Energy	-217.224726
Nuclear repulsion energy	114.194760

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/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	3216	3109	12.17	65.99	0.58	0.74
2	A	3147	3042	6.41	123.73	0.24	0.39
3	A	3131	3027	10.07	75.59	0.12	0.22
4	A	3076	2973	23.13	70.40	0.68	0.81
5	A	3024	2923	34.41	137.93	0.10	0.18
6	A	1713	1656	0.74	23.97	0.13	0.23
7	A	1505	1455	2.76	5.51	0.62	0.77
8	A	1465	1416	15.43	10.11	0.59	0.74
9	A	1394	1347	12.33	3.37	0.41	0.58
10	A	1321	1277	0.07	14.08	0.37	0.54
11	A	1266	1224	4.33	10.02	0.68	0.81
12	A	1181	1142	2.44	1.14	0.72	0.84
13	A	1034	1000	6.74	0.47	0.58	0.74
14	A	1028	994	130.62	6.17	0.65	0.79
15	A	989	956	5.88	1.01	0.21	0.35
16	A	974	941	50.25	1.02	0.50	0.66
17	A	932	901	4.19	2.82	0.15	0.27
18	A	658	636	7.10	3.04	0.53	0.69
19	A	437	423	2.36	3.97	0.43	0.61
20	A	332	321	7.18	2.61	0.75	0.86
21	A	115	111	1.06	4.75	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15968.9 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 15437.1 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.93468	0.14195	0.13748

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.435	0.315
C2	0.647	-0.373	0.249
C3	1.800	0.087	-0.216
F4	-1.645	-0.231	-0.342
H5	2.695	-0.520	-0.219
H6	1.891	1.093	-0.608
H7	0.572	-1.386	0.630
H8	-0.929	0.581	1.349
H9	-0.476	1.410	-0.159

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4910	2.4866	1.3999	3.4759	2.7411	2.1908	1.0933	1.0912
C2	1.4910		1.3256	2.3714	2.1059	2.1054	1.0849	2.1448	2.1458
C3	2.4866	1.3256		3.4617	1.0815	1.0835	2.0960	3.1840	2.6326
F4	1.3999	2.3714	3.4617		4.3512	3.7858	2.6822	2.0082	2.0232
H5	3.4759	2.1059	1.0815	4.3512		1.8436	2.4448	4.0986	3.7121
H6	2.7411	2.1054	1.0835	3.7858	1.8436		3.0691	3.4706	2.4302
H7	2.1908	1.0849	2.0960	2.6822	2.4448	3.0691		2.5759	3.0880
H8	1.0933	2.1448	3.1840	2.0082	4.0986	3.4706	2.5759		1.7795
H9	1.0912	2.1458	2.6326	2.0232	3.7121	2.4302	3.0880	1.7795

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	123.869	C1	C2	H7	115.636
C2	C1	F4	110.195	C2	C1	H8	111.261
C2	C1	H9	111.468	C2	C3	H5	121.726
C2	C3	H6	121.515	C3	C2	H7	120.487
F4	C1	H8	106.669	F4	C1	H9	107.977
H5	C3	H6	116.758

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.156
2	C	-0.099
3	C	-0.267
4	F	-0.254
5	H	0.120
6	H	0.113
7	H	0.122
8	H	0.056
9	H	0.054

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

	x	y	z	Total
	1.480	0.731	0.833	1.849
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.833	-1.117	-1.834
y	-1.117	-22.673	-0.955
z	-1.834	-0.955	-24.819

Traceless
	x	y	z
x	-2.087	-1.117	-1.834
y	-1.117	2.653	-0.955
z	-1.834	-0.955	-0.566

Polar
3z²-r²	-1.132
x²-y²	-3.160
xy	-1.117
xz	-1.834
yz	-0.955

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

	x	y	z
x	7.063	0.193	-0.779
y	0.193	5.030	-0.414
z	-0.779	-0.414	4.239

<r²> (average value of r²) Å²

<r²>	89.186
(<r²>)^1/2	9.444

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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