CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-216.940849
Energy at 298.15K
HF Energy	-216.746088
Nuclear repulsion energy	115.955205

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 B2PLYP/6-31+G**

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'	3300	3143	5.07	52.86	0.73	0.84
2	A'	3208	3056	4.59	156.70	0.14	0.24
3	A'	3191	3039	11.03	45.43	0.50	0.67
4	A'	3080	2934	33.70	156.82	0.12	0.21
5	A'	1725	1643	4.47	29.79	0.04	0.08
6	A'	1522	1450	2.07	15.06	0.65	0.79
7	A'	1469	1399	5.77	8.65	0.44	0.61
8	A'	1427	1359	16.27	7.60	0.75	0.86
9	A'	1328	1265	0.21	18.65	0.25	0.39
10	A'	1129	1076	43.03	1.67	0.72	0.84
11	A'	1010	961	55.28	5.87	0.72	0.84
12	A'	917	873	5.10	6.39	0.05	0.10
13	A'	607	578	7.06	2.23	0.74	0.85
14	A'	263	251	2.94	1.26	0.55	0.71
15	A"	3127	2978	21.67	88.33	0.75	0.86
16	A"	1264	1204	0.03	6.88	0.75	0.86
17	A"	1054	1003	15.20	0.78	0.75	0.86
18	A"	1021	972	17.10	0.18	0.75	0.86
19	A"	951	905	46.01	3.13	0.75	0.86
20	A"	559	532	13.11	3.16	0.75	0.86
21	A"	160	152	3.95	1.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16155.5 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 15386.5 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 B2PLYP/6-31+G**

A	B	C
0.57157	0.19857	0.15159

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-0.200	0.000
C2	0.000	0.956	0.000
C3	1.331	0.851	0.000
F4	-0.268	-1.425	0.000
H5	1.958	1.734	0.000
H6	1.819	-0.115	0.000
H7	-0.478	1.933	0.000
H8	-1.588	-0.188	0.888
H9	-1.588	-0.188	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4962	2.5119	1.4022	3.4924	2.7700	2.1841	1.0939	1.0939
C2	1.4962		1.3355	2.3957	2.1070	2.1106	1.0873	2.1497	2.1497
C3	2.5119	1.3355		2.7814	1.0824	1.0822	2.1079	3.2239	3.2239
F4	1.4022	2.3957	2.7814		3.8638	2.4632	3.3640	2.0154	2.0154
H5	3.4924	2.1070	1.0824	3.8638		1.8539	2.4444	4.1304	4.1304
H6	2.7700	2.1106	1.0822	2.4632	1.8539		3.0770	3.5215	3.5215
H7	2.1841	1.0873	2.1079	3.3640	2.4444	3.0770		2.5535	2.5535
H8	1.0939	2.1497	3.2239	2.0154	4.1304	3.5215	2.5535		1.7770
H9	1.0939	2.1497	3.2239	2.0154	4.1304	3.5215	2.5535	1.7770

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	124.918	C1	C2	H7	114.502
C2	C1	F4	111.452	C2	C1	H8	111.239
C2	C1	H9	111.239	C2	C3	H5	120.892
C2	C3	H6	121.263	C3	C2	H7	120.580
F4	C1	H8	107.042	F4	C1	H9	107.042
H5	C3	H6	117.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.035
2	C	-0.059
3	C	-0.275
4	F	-0.357
5	H	0.137
6	H	0.160
7	H	0.139
8	H	0.144
9	H	0.144

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

	x	y	z	Total
	-0.959	1.719	0.000	1.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.318	-0.332	0.002
y	-0.332	-26.197	-0.009
z	0.002	-0.009	-25.760

Traceless
	x	y	z
x	4.661	-0.332	0.002
y	-0.332	-2.658	-0.009
z	0.002	-0.009	-2.003

Polar
3z²-r²	-4.005
x²-y²	4.880
xy	-0.332
xz	0.002
yz	-0.009

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

	x	y	z
x	7.104	0.192	0.001
y	0.192	5.043	0.002
z	0.001	0.002	4.239

<r²> (average value of r²) Å²

<r²>	81.108
(<r²>)^1/2	9.006

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-216.941271
Energy at 298.15K
HF Energy	-216.746146
Nuclear repulsion energy	113.728766

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 B2PLYP/6-31+G**

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	3283	3127	11.19	63.46	0.61	0.76
2	A	3212	3059	6.70	107.87	0.25	0.39
3	A	3189	3037	8.75	76.21	0.15	0.26
4	A	3156	3006	19.07	70.40	0.75	0.85
5	A	3095	2948	31.64	115.29	0.09	0.16
6	A	1720	1639	0.26	33.60	0.06	0.10
7	A	1532	1459	2.99	5.65	0.74	0.85
8	A	1483	1412	16.03	12.50	0.51	0.68
9	A	1402	1335	19.96	6.25	0.44	0.61
10	A	1329	1265	0.08	15.04	0.31	0.47
11	A	1271	1211	3.80	12.24	0.68	0.81
12	A	1195	1138	2.45	1.40	0.56	0.72
13	A	1030	981	12.88	0.36	0.74	0.85
14	A	1017	969	155.80	8.39	0.55	0.71
15	A	995	948	4.01	2.39	0.05	0.10
16	A	965	919	51.00	2.58	0.70	0.82
17	A	939	894	6.44	4.42	0.16	0.28
18	A	659	627	7.79	2.20	0.45	0.62
19	A	434	413	2.52	3.55	0.41	0.58
20	A	336	320	8.85	1.63	0.75	0.86
21	A	114	109	1.24	3.34	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16177.1 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 15407.1 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 B2PLYP/6-31+G**

A	B	C
0.90403	0.14146	0.13761

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.432	0.336
C2	0.647	-0.379	0.262
C3	1.799	0.093	-0.227
F4	-1.643	-0.227	-0.361
H5	2.698	-0.510	-0.242
H6	1.875	1.101	-0.623
H7	0.584	-1.393	0.646
H8	-0.954	0.547	1.365
H9	-0.476	1.415	-0.122

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4924	2.4907	1.4141	3.4817	2.7407	2.1989	1.0926	1.0915
C2	1.4924		1.3372	2.3779	2.1160	2.1163	1.0859	2.1540	2.1506
C3	2.4907	1.3372		3.4590	1.0828	1.0848	2.1083	3.2125	2.6331
F4	1.4141	2.3779	3.4590		4.3517	3.7690	2.7078	2.0126	2.0275
H5	3.4817	2.1160	1.0828	4.3517		1.8478	2.4570	4.1280	3.7141
H6	2.7407	2.1163	1.0848	3.7690	1.8478		3.0808	3.5017	2.4249
H7	2.1989	1.0859	2.1083	2.7078	2.4570	3.0808		2.5782	3.0972
H8	1.0926	2.1540	3.2125	2.0126	4.1280	3.5017	2.5782		1.7857
H9	1.0915	2.1506	2.6331	2.0275	3.7141	2.4249	3.0972	1.7857

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	123.252	C1	C2	H7	116.151
C2	C1	F4	109.769	C2	C1	H8	111.942
C2	C1	H9	111.738	C2	C3	H5	121.589
C2	C3	H6	121.451	C3	C2	H7	120.591
F4	C1	H8	106.106	F4	C1	H9	107.336
H5	C3	H6	116.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	-0.005
3	C	-0.299
4	F	-0.340
5	H	0.145
6	H	0.137
7	H	0.150
8	H	0.138
9	H	0.133

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

	x	y	z	Total
	1.746	0.863	1.002	2.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.507	-1.327	-2.269
y	-1.327	-22.884	-1.094
z	-2.269	-1.094	-25.305

Traceless
	x	y	z
x	-2.413	-1.327	-2.269
y	-1.327	3.022	-1.094
z	-2.269	-1.094	-0.610

Polar
3z²-r²	-1.219
x²-y²	-3.623
xy	-1.327
xz	-2.269
yz	-1.094

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

	x	y	z
x	7.048	0.350	-0.696
y	0.350	4.989	-0.281
z	-0.696	-0.281	4.594

<r²> (average value of r²) Å²

<r²>	89.743
(<r²>)^1/2	9.473

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

using model chemistry: B2PLYP/6-31+G**

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: B2PLYP/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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