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 BLYP/6-31+G**

	hartrees
Energy at 0K	-217.082601
Energy at 298.15K
HF Energy	-217.082601
Nuclear repulsion energy	114.657425

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/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'	3173	3156	7.77	59.84	0.73	0.84
2	A'	3088	3072	4.60	145.32	0.14	0.24
3	A'	3062	3046	15.92	79.48	0.36	0.53
4	A'	2945	2929	37.68	183.30	0.12	0.21
5	A'	1656	1648	6.61	35.36	0.04	0.08
6	A'	1448	1441	3.59	17.23	0.61	0.76
7	A'	1412	1404	3.04	12.10	0.41	0.58
8	A'	1359	1352	15.85	11.72	0.70	0.83
9	A'	1280	1273	0.16	19.24	0.26	0.41
10	A'	1072	1066	29.42	1.50	0.70	0.82
11	A'	954	949	67.22	5.96	0.71	0.83
12	A'	869	864	7.89	5.16	0.06	0.12
13	A'	583	580	6.84	2.64	0.74	0.85
14	A'	248	247	2.53	1.50	0.54	0.70
15	A"	2980	2964	24.62	105.20	0.75	0.86
16	A"	1206	1200	0.20	7.19	0.75	0.86
17	A"	1001	996	11.39	0.83	0.75	0.86
18	A"	981	975	15.19	0.21	0.75	0.86
19	A"	911	906	43.90	3.20	0.75	0.86
20	A"	538	535	12.90	2.77	0.75	0.86
21	A"	157	156	3.68	1.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15460.9 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 15379.0 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/6-31+G**

A	B	C
0.56437	0.19242	0.14757

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-0.204	0.000
C2	0.000	0.962	0.000
C3	1.342	0.878	0.000
F4	-0.271	-1.451	0.000
H5	1.962	1.777	0.000
H6	1.852	-0.088	0.000
H7	-0.497	1.941	0.000
H8	-1.601	-0.192	0.896
H9	-1.601	-0.192	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5064	2.5380	1.4221	3.5252	2.8088	2.1930	1.1056	1.1056
C2	1.5064		1.3445	2.4283	2.1245	2.1289	1.0979	2.1680	2.1680
C3	2.5380	1.3445		2.8331	1.0923	1.0921	2.1239	3.2574	3.2574
F4	1.4221	2.4283	2.8331		3.9254	2.5236	3.3997	2.0389	2.0389
H5	3.5252	2.1245	1.0923	3.9254		1.8680	2.4641	4.1687	4.1687
H6	2.8088	2.1289	1.0921	2.5236	1.8680		3.1038	3.5694	3.5694
H7	2.1930	1.0979	2.1239	3.3997	2.4641	3.1038		2.5641	2.5641
H8	1.1056	2.1680	3.2574	2.0389	4.1687	3.5694	2.5641		1.7929
H9	1.1056	2.1680	3.2574	2.0389	4.1687	3.5694	2.5641	1.7929

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	125.716	C1	C2	H7	113.792
C2	C1	F4	111.998	C2	C1	H8	111.269
C2	C1	H9	111.269	C2	C3	H5	121.000
C2	C3	H6	121.450	C3	C2	H7	120.491
F4	C1	H8	106.861	F4	C1	H9	106.861
H5	C3	H6	117.550

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.142
2	C	0.076
3	C	-0.300
4	F	-0.328
5	H	0.128
6	H	0.151
7	H	0.122
8	H	0.147
9	H	0.147

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

	x	y	z	Total
	-0.962	1.694	0.000	1.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.589	-0.325	0.000
y	-0.325	-26.415	0.000
z	0.000	0.000	-25.909

Traceless
	x	y	z
x	4.573	-0.325	0.000
y	-0.325	-2.666	0.000
z	0.000	0.000	-1.907

Polar
3z²-r²	-3.814
x²-y²	4.826
xy	-0.325
xz	0.000
yz	0.000

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

	x	y	z
x	7.615	0.307	0.000
y	0.307	5.465	0.000
z	0.000	0.000	4.484

<r²> (average value of r²) Å²

<r²>	82.963
(<r²>)^1/2	9.108

Conformer 2 (C1 gauche)

Jump to S1C1

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

	hartrees
Energy at 0K	-217.083382
Energy at 298.15K
HF Energy	-217.083382
Nuclear repulsion energy	112.533221

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/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	3155	3138	15.31	73.63	0.60	0.75
2	A	3085	3069	9.07	121.84	0.25	0.40
3	A	3069	3053	11.57	80.58	0.15	0.25
4	A	3022	3006	21.48	80.47	0.72	0.83
5	A	2967	2951	34.68	132.09	0.10	0.18
6	A	1651	1642	0.39	41.79	0.07	0.13
7	A	1462	1454	3.12	6.45	0.70	0.83
8	A	1423	1415	11.34	15.62	0.47	0.64
9	A	1339	1332	18.31	6.96	0.50	0.67
10	A	1282	1275	0.21	15.59	0.33	0.50
11	A	1212	1206	4.01	13.44	0.67	0.80
12	A	1143	1137	1.70	1.21	0.62	0.76
13	A	989	984	20.20	0.86	0.72	0.84
14	A	951	946	4.35	1.71	0.08	0.14
15	A	934	929	80.43	7.69	0.67	0.80
16	A	926	921	83.10	1.52	0.54	0.70
17	A	895	890	37.69	8.80	0.26	0.41
18	A	634	631	7.24	2.06	0.40	0.57
19	A	417	415	2.58	4.14	0.42	0.59
20	A	323	321	8.95	1.82	0.75	0.86
21	A	112	112	1.08	3.48	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 15495.4 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 15413.3 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/6-31+G**

A	B	C
0.87943	0.13851	0.13505

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.437	0.345
C2	0.656	-0.375	0.271
C3	1.814	0.091	-0.235
F4	-1.660	-0.231	-0.370
H5	2.721	-0.518	-0.246
H6	1.894	1.101	-0.650
H7	0.596	-1.392	0.675
H8	-0.970	0.543	1.381
H9	-0.486	1.432	-0.111

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5023	2.5123	1.4386	3.5117	2.7714	2.2125	1.1037	1.1019
C2	1.5023		1.3463	2.4081	2.1337	2.1346	1.0961	2.1726	2.1717
C3	2.5123	1.3463		3.4914	1.0929	1.0948	2.1238	3.2512	2.6653
F4	1.4386	2.4081	3.4914		4.3927	3.8057	2.7438	2.0357	2.0527
H5	3.5117	2.1337	1.0929	4.3927		1.8622	2.4763	4.1719	3.7562
H6	2.7714	2.1346	1.0948	3.8057	1.8622		3.1071	3.5557	2.4625
H7	2.2125	1.0961	2.1238	2.7438	2.4763	3.1071		2.5871	3.1246
H8	1.1037	2.1726	3.2512	2.0357	4.1719	3.5557	2.5871		1.8039
H9	1.1019	2.1717	2.6653	2.0527	3.7562	2.4625	3.1246	1.8039

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	123.657	C1	C2	H7	115.866
C2	C1	F4	109.919	C2	C1	H8	112.058
C2	C1	H9	112.091	C2	C3	H5	121.688
C2	C3	H6	121.619	C3	C2	H7	120.471
F4	C1	H8	105.646	F4	C1	H9	107.058
H5	C3	H6	116.692

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.149
2	C	0.120
3	C	-0.329
4	F	-0.312
5	H	0.137
6	H	0.131
7	H	0.132
8	H	0.140
9	H	0.132

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

	x	y	z	Total
	1.748	0.833	1.000	2.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.678	-1.363	-2.265
y	-1.363	-23.140	-1.100
z	-2.265	-1.100	-25.427

Traceless
	x	y	z
x	-2.394	-1.363	-2.265
y	-1.363	2.912	-1.100
z	-2.265	-1.100	-0.518

Polar
3z²-r²	-1.036
x²-y²	-3.538
xy	-1.363
xz	-2.265
yz	-1.100

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

	x	y	z
x	7.680	0.303	-0.740
y	0.303	5.308	-0.293
z	-0.740	-0.293	4.886

<r²> (average value of r²) Å²

<r²>	91.385
(<r²>)^1/2	9.560

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

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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