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 BLYP/cc-pVDZ

	hartrees
Energy at 0K	-217.065804
Energy at 298.15K
HF Energy	-217.065804
Nuclear repulsion energy	115.082331

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 BLYP/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'	3166	3171	7.92	64.85	0.72	0.84
2	A'	3074	3079	4.40	164.59	0.12	0.21
3	A'	3055	3060	15.04	56.73	0.50	0.67
4	A'	2903	2908	47.33	201.35	0.11	0.19
5	A'	1661	1664	4.98	17.46	0.14	0.24
6	A'	1420	1422	3.11	19.95	0.56	0.72
7	A'	1382	1384	4.56	15.21	0.51	0.68
8	A'	1356	1358	14.82	11.43	0.69	0.82
9	A'	1268	1270	0.24	19.03	0.38	0.55
10	A'	1082	1084	38.40	2.08	0.74	0.85
11	A'	970	971	41.15	5.77	0.69	0.81
12	A'	881	883	2.72	3.17	0.14	0.25
13	A'	588	589	4.95	1.81	0.72	0.84
14	A'	260	260	2.03	1.18	0.49	0.66
15	A"	2929	2934	43.57	123.77	0.75	0.86
16	A"	1204	1206	0.00	9.77	0.75	0.86
17	A"	996	998	7.18	0.71	0.75	0.86
18	A"	986	987	8.83	0.02	0.75	0.86
19	A"	909	910	26.78	0.26	0.75	0.86
20	A"	543	543	7.70	10.37	0.75	0.86
21	A"	181	181	2.11	5.68	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15405.2 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 15429.9 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 BLYP/cc-pVDZ

A	B	C
0.56260	0.19621	0.14968

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-0.204	0.000
C2	0.000	0.965	0.000
C3	1.339	0.853	0.000
F4	-0.270	-1.434	0.000
H5	1.987	1.741	0.000
H6	1.819	-0.135	0.000
H7	-0.488	1.956	0.000
H8	-1.612	-0.174	0.898
H9	-1.612	-0.174	-0.898

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5069	2.5218	1.4052	3.5230	2.7698	2.2091	1.1158	1.1158
C2	1.5069		1.3438	2.4141	2.1331	2.1258	1.1041	2.1684	2.1684
C3	2.5218	1.3438		2.7963	1.0990	1.0988	2.1336	3.2511	3.2511
F4	1.4052	2.4141	2.7963		3.8953	2.4593	3.3966	2.0480	2.0480
H5	3.5230	2.1331	1.0990	3.8953		1.8840	2.4839	4.1743	4.1743
H6	2.7698	2.1258	1.0988	2.4593	1.8840		3.1132	3.5463	3.5463
H7	2.2091	1.1041	2.1336	3.3966	2.4839	3.1132		2.5702	2.5702
H8	1.1158	2.1684	3.2511	2.0480	4.1743	3.5463	2.5702		1.7960
H9	1.1158	2.1684	3.2511	2.0480	4.1743	3.5463	2.5702	1.7960

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	124.319	C1	C2	H7	114.699
C2	C1	F4	111.946	C2	C1	H8	110.656
C2	C1	H9	110.656	C2	C3	H5	121.344
C2	C3	H6	120.655	C3	C2	H7	120.982
F4	C1	H8	108.114	F4	C1	H9	108.114
H5	C3	H6	118.001

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.269
2	C	-0.123
3	C	0.061
4	F	-0.214
5	H	0.001
6	H	0.002
7	H	-0.027
8	H	0.016
9	H	0.016

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

	x	y	z	Total
	-0.867	1.275	0.000	1.542
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.550	-0.337	0.000
y	-0.337	-25.162	0.000
z	0.000	0.000	-24.946

Traceless
	x	y	z
x	3.504	-0.337	0.000
y	-0.337	-1.914	0.000
z	0.000	0.000	-1.590

Polar
3z²-r²	-3.180
x²-y²	3.612
xy	-0.337
xz	0.000
yz	0.000

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

	x	y	z
x	7.110	0.326	0.000
y	0.326	5.039	0.000
z	0.000	0.000	3.182

<r²> (average value of r²) Å²

<r²>	81.698
(<r²>)^1/2	9.039

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-217.064268
Energy at 298.15K
HF Energy	-217.064268
Nuclear repulsion energy	112.664043

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 BLYP/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	3144	3149	15.76	77.10	0.61	0.76
2	A	3066	3071	7.98	151.07	0.24	0.38
3	A	3051	3056	12.33	68.61	0.12	0.22
4	A	2971	2976	35.37	81.30	0.67	0.80
5	A	2919	2924	44.94	150.95	0.13	0.23
6	A	1657	1660	0.61	17.71	0.15	0.26
7	A	1427	1430	1.55	10.30	0.61	0.76
8	A	1399	1401	12.23	13.58	0.61	0.76
9	A	1335	1337	17.26	5.57	0.63	0.78
10	A	1268	1270	0.41	14.75	0.48	0.65
11	A	1205	1207	4.05	14.79	0.72	0.83
12	A	1135	1137	1.81	1.85	0.72	0.84
13	A	993	995	6.34	0.63	0.43	0.60
14	A	977	979	117.18	5.56	0.66	0.80
15	A	949	950	4.56	1.01	0.23	0.37
16	A	919	920	29.66	0.43	0.35	0.51
17	A	897	899	3.76	3.16	0.23	0.38
18	A	630	631	5.50	6.01	0.65	0.79
19	A	421	422	2.04	4.87	0.50	0.66
20	A	313	314	6.23	4.70	0.75	0.86
21	A	114	114	0.87	6.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15395.6 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 15420.2 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 BLYP/cc-pVDZ

A	B	C
0.91751	0.13816	0.13357

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.444	0.310
C2	0.651	-0.373	0.249
C3	1.827	0.083	-0.216
F4	-1.670	-0.237	-0.340
H5	2.732	-0.542	-0.209
H6	1.931	1.106	-0.613
H7	0.565	-1.403	0.638
H8	-0.928	0.606	1.365
H9	-0.477	1.435	-0.177

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5045	2.5201	1.4173	3.5237	2.7838	2.2139	1.1142	1.1118
C2	1.5045		1.3451	2.3983	2.1379	2.1380	1.1036	2.1680	2.1732
C3	2.5201	1.3451		3.5141	1.0998	1.1019	2.1286	3.2202	2.6715
F4	1.4173	2.3983	3.5141		4.4146	3.8528	2.7038	2.0419	2.0604
H5	3.5237	2.1379	1.0998	4.4146		1.8762	2.4809	4.1471	3.7690
H6	2.7838	2.1380	1.1019	3.8528	1.8762		3.1183	3.5132	2.4690
H7	2.2139	1.1036	2.1286	2.7038	2.4809	3.1183		2.6070	3.1307
H8	1.1142	2.1680	3.2202	2.0419	4.1471	3.5132	2.6070		1.8082
H9	1.1118	2.1732	2.6715	2.0604	3.7690	2.4690	3.1307	1.8082

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	124.248	C1	C2	H7	115.317
C2	C1	F4	110.294	C2	C1	H8	110.885
C2	C1	H9	111.444	C2	C3	H5	121.629
C2	C3	H6	121.470	C3	C2	H7	120.425
F4	C1	H8	106.920	F4	C1	H9	108.505
H5	C3	H6	116.899

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.268
2	C	-0.085
3	C	0.052
4	F	-0.233
5	H	0.009
6	H	-0.000
7	H	-0.022
8	H	0.012
9	H	-0.003

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

	x	y	z	Total
	1.312	0.652	0.758	1.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.523	-0.962	-1.515
y	-0.962	-22.707	-0.756
z	-1.515	-0.756	-24.546

Traceless
	x	y	z
x	-1.896	-0.962	-1.515
y	-0.962	2.328	-0.756
z	-1.515	-0.756	-0.432

Polar
3z²-r²	-0.863
x²-y²	-2.816
xy	-0.962
xz	-1.515
yz	-0.756

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

	x	y	z
x	6.874	0.105	-0.911
y	0.105	4.855	-0.581
z	-0.911	-0.581	3.652

<r²> (average value of r²) Å²

<r²>	91.137
(<r²>)^1/2	9.547

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

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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