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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-44.077554
Energy at 298.15K
HF Energy	-44.077554
Nuclear repulsion energy	63.986998

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 B3LYP/CEP-121G

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'	3230	3147	14.25	55.31	0.72	0.84
2	A'	3130	3050	10.74	183.87	0.14	0.24
3	A'	3110	3030	15.40	32.06	0.72	0.84
4	A'	3007	2931	43.78	186.89	0.12	0.22
5	A'	1684	1641	4.09	20.03	0.09	0.17
6	A'	1508	1470	3.31	21.14	0.62	0.76
7	A'	1451	1414	6.06	13.09	0.45	0.63
8	A'	1395	1360	10.72	14.28	0.64	0.78
9	A'	1316	1283	0.07	21.98	0.34	0.51
10	A'	1102	1074	15.86	2.64	0.75	0.86
11	A'	972	947	52.53	6.52	0.69	0.81
12	A'	887	865	12.23	7.90	0.13	0.23
13	A'	588	573	7.06	2.71	0.75	0.86
14	A'	258	251	4.22	1.49	0.57	0.73
15	A"	3068	2990	38.79	95.99	0.75	0.86
16	A"	1210	1179	0.62	12.12	0.75	0.86
17	A"	1040	1013	10.46	1.03	0.75	0.86
18	A"	1019	993	23.32	0.15	0.75	0.86
19	A"	977	953	55.93	1.60	0.75	0.86
20	A"	565	551	15.61	9.24	0.75	0.86
21	A"	145	141	4.47	4.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15831.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 15427.3 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 B3LYP/CEP-121G

A	B	C
0.54370	0.19440	0.14725

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.973	-0.182	0.000
C2	0.000	0.978	0.000
C3	1.345	0.852	0.000
F4	-0.261	-1.454	0.000
H5	1.991	1.727	0.000
H6	1.818	-0.127	0.000
H7	-0.473	1.963	0.000
H8	-1.608	-0.182	0.897
H9	-1.608	-0.182	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5141	2.5380	1.4575	3.5255	2.7911	2.2025	1.0987	1.0987
C2	1.5141		1.3505	2.4459	2.1270	2.1268	1.0926	2.1761	2.1761
C3	2.5380	1.3505		2.8101	1.0877	1.0870	2.1302	3.2546	3.2546
F4	1.4575	2.4459	2.8101		3.8976	2.4664	3.4234	2.0582	2.0582
H5	3.5255	2.1270	1.0877	3.8976		1.8620	2.4748	4.1713	4.1713
H6	2.7911	2.1268	1.0870	2.4664	1.8620		3.1003	3.5415	3.5415
H7	2.2025	1.0926	2.1302	3.4234	2.4748	3.1003		2.5870	2.5870
H8	1.0987	2.1761	3.2546	2.0582	4.1713	3.5415	2.5870		1.7932
H9	1.0987	2.1761	3.2546	2.0582	4.1713	3.5415	2.5870	1.7932

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	124.645	C1	C2	H7	114.358
C2	C1	F4	110.774	C2	C1	H8	111.800
C2	C1	H9	111.800	C2	C3	H5	121.084
C2	C3	H6	121.132	C3	C2	H7	120.997
F4	C1	H8	106.405	F4	C1	H9	106.405
H5	C3	H6	117.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.140
2	C	0.021
3	C	-0.339
4	F	-0.277
5	H	0.124
6	H	0.162
7	H	0.140
8	H	0.154
9	H	0.154

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

	x	y	z	Total
	-1.110	2.057	0.000	2.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.603	-0.301	0.000
y	-0.301	-26.403	0.000
z	0.000	0.000	-25.379

Traceless
	x	y	z
x	5.288	-0.301	0.000
y	-0.301	-3.412	0.000
z	0.000	0.000	-1.876

Polar
3z²-r²	-3.752
x²-y²	5.800
xy	-0.301
xz	0.000
yz	0.000

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

	x	y	z
x	7.114	0.148	0.000
y	0.148	4.908	0.000
z	0.000	0.000	3.341

<r²> (average value of r²) Å²

<r²>	69.416
(<r²>)^1/2	8.332

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-44.078166
Energy at 298.15K
HF Energy	-44.078166
Nuclear repulsion energy	62.686937

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 B3LYP/CEP-121G

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	3209	3127	28.92	68.56	0.57	0.73
2	A	3141	3061	13.50	108.81	0.24	0.38
3	A	3104	3025	31.95	117.25	0.32	0.48
4	A	3100	3021	7.26	51.83	0.53	0.69
5	A	3027	2950	43.70	132.96	0.09	0.16
6	A	1679	1636	0.47	26.43	0.12	0.22
7	A	1513	1475	4.26	8.68	0.66	0.80
8	A	1467	1430	16.12	17.17	0.50	0.67
9	A	1384	1349	13.07	6.38	0.66	0.80
10	A	1318	1284	0.06	18.48	0.39	0.56
11	A	1235	1203	4.59	17.98	0.71	0.83
12	A	1173	1143	1.07	3.64	0.67	0.80
13	A	1034	1007	21.89	1.75	0.73	0.85
14	A	988	963	54.40	1.25	0.75	0.86
15	A	979	954	11.00	1.79	0.29	0.45
16	A	963	938	84.65	4.54	0.62	0.77
17	A	910	887	45.22	11.62	0.25	0.40
18	A	655	638	8.08	5.40	0.53	0.69
19	A	423	412	2.31	4.94	0.45	0.62
20	A	323	315	10.63	4.44	0.74	0.85
21	A	106	104	1.65	6.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15865.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 15460.4 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 B3LYP/CEP-121G

A	B	C
0.86551	0.13662	0.13294

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.597	0.463	0.336
C2	0.661	-0.368	0.286
C3	1.825	0.078	-0.241
F4	-1.679	-0.249	-0.363
H5	2.723	-0.536	-0.239
H6	1.910	1.069	-0.687
H7	0.589	-1.367	0.717
H8	-0.963	0.606	1.360
H9	-0.478	1.429	-0.167

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5085	2.5193	1.4715	3.5146	2.7743	2.2137	1.0973	1.0957
C2	1.5085		1.3529	2.4317	2.1344	2.1377	1.0905	2.1769	2.1755
C3	2.5193	1.3529		3.5213	1.0879	1.0903	2.1288	3.2579	2.6715
F4	1.4715	2.4317	3.5213		4.4135	3.8370	2.7497	2.0526	2.0725
H5	3.5146	2.1344	1.0879	4.4135		1.8544	2.4816	4.1770	3.7573
H6	2.7743	2.1377	1.0903	3.8370	1.8544		3.1062	3.5574	2.4704
H7	2.2137	1.0905	2.1288	2.7497	2.4816	3.1062		2.5911	3.1207
H8	1.0973	2.1769	3.2579	2.0526	4.1770	3.5574	2.5911		1.8016
H9	1.0957	2.1755	2.6715	2.0725	3.7573	2.4704	3.1207	1.8016

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	123.298	C1	C2	H7	115.868
C2	C1	F4	109.366	C2	C1	H8	112.350
C2	C1	H9	112.340	C2	C3	H5	121.582
C2	C3	H6	121.705	C3	C2	H7	120.830
F4	C1	H8	105.145	F4	C1	H9	106.753
H5	C3	H6	116.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	0.123
3	C	-0.391
4	F	-0.286
5	H	0.134
6	H	0.145
7	H	0.159
8	H	0.144
9	H	0.150

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

	x	y	z	Total
	2.066	1.046	1.148	2.584
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.716	-1.673	-2.490
y	-1.673	-22.521	-1.216
z	-2.490	-1.216	-24.825

Traceless
	x	y	z
x	-3.043	-1.673	-2.490
y	-1.673	3.250	-1.216
z	-2.490	-1.216	-0.207

Polar
3z²-r²	-0.413
x²-y²	-4.196
xy	-1.673
xz	-2.490
yz	-1.216

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

	x	y	z
x	6.989	0.308	-0.927
y	0.308	4.670	-0.540
z	-0.927	-0.540	3.920

<r²> (average value of r²) Å²

<r²>	76.635
(<r²>)^1/2	8.754

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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