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 B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-217.145214
Energy at 298.15K
HF Energy	-217.145214
Nuclear repulsion energy	116.086982

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/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'	3250	3152	5.58	61.23	0.72	0.84
2	A'	3157	3062	4.89	173.37	0.13	0.22
3	A'	3142	3047	10.53	34.59	0.70	0.83
4	A'	3001	2911	42.05	187.08	0.11	0.19
5	A'	1724	1673	4.38	19.74	0.15	0.26
6	A'	1465	1421	3.44	18.09	0.57	0.73
7	A'	1424	1381	8.62	13.81	0.55	0.71
8	A'	1401	1359	12.60	6.50	0.75	0.86
9	A'	1303	1264	0.20	18.79	0.37	0.54
10	A'	1129	1095	50.12	2.03	0.75	0.86
11	A'	1006	976	36.20	5.58	0.69	0.82
12	A'	914	887	2.02	3.68	0.13	0.24
13	A'	608	589	5.50	1.71	0.72	0.84
14	A'	269	261	2.24	1.15	0.51	0.68
15	A"	3035	2944	38.11	112.87	0.75	0.86
16	A"	1247	1210	0.07	8.78	0.75	0.86
17	A"	1033	1002	10.76	1.00	0.75	0.86
18	A"	1016	986	6.44	0.00	0.75	0.86
19	A"	949	920	32.37	0.62	0.75	0.86
20	A"	561	544	8.43	9.74	0.75	0.86
21	A"	186	181	2.52	5.34	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15909.8 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15432.5 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 B3LYP/cc-pVDZ

A	B	C
0.57182	0.19998	0.15246

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.205	0.000
C2	0.000	0.957	0.000
C3	1.329	0.843	0.000
F4	-0.267	-1.417	0.000
H5	1.973	1.725	0.000
H6	1.804	-0.140	0.000
H7	-0.480	1.943	0.000
H8	-1.599	-0.175	0.892
H9	-1.599	-0.175	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4976	2.5034	1.3888	3.4983	2.7496	2.1978	1.1068	1.1068
C2	1.4976		1.3339	2.3895	2.1174	2.1118	1.0967	2.1531	2.1531
C3	2.5034	1.3339		2.7669	1.0922	1.0921	2.1175	3.2258	3.2258
F4	1.3888	2.3895	2.7669		3.8591	2.4334	3.3672	2.0275	2.0275
H5	3.4983	2.1174	1.0922	3.8591		1.8728	2.4632	4.1435	4.1435
H6	2.7496	2.1118	1.0921	2.4334	1.8728		3.0919	3.5182	3.5182
H7	2.1978	1.0967	2.1175	3.3672	2.4632	3.0919		2.5569	2.5569
H8	1.1068	2.1531	3.2258	2.0275	4.1435	3.5182	2.5569		1.7847
H9	1.1068	2.1531	3.2258	2.0275	4.1435	3.5182	2.5569	1.7847

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	124.189	C1	C2	H7	114.928
C2	C1	F4	111.697	C2	C1	H8	110.630
C2	C1	H9	110.630	C2	C3	H5	121.238
C2	C3	H6	120.715	C3	C2	H7	120.883
F4	C1	H8	108.136	F4	C1	H9	108.136
H5	C3	H6	118.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.282
2	C	-0.162
3	C	0.034
4	F	-0.239
5	H	0.018
6	H	0.021
7	H	-0.007
8	H	0.027
9	H	0.027

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

	x	y	z	Total
	-0.889	1.360	0.000	1.625
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.256	-0.339	0.000
y	-0.339	-25.102	0.000
z	0.000	0.000	-24.870

Traceless
	x	y	z
x	3.730	-0.339	0.000
y	-0.339	-2.039	0.000
z	0.000	0.000	-1.691

Polar
3z²-r²	-3.382
x²-y²	3.846
xy	-0.339
xz	0.000
yz	0.000

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

	x	y	z
x	6.896	0.273	0.000
y	0.273	4.803	0.000
z	0.000	0.000	3.110

<r²> (average value of r²) Å²

<r²>	80.430
(<r²>)^1/2	8.968

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-217.143552
Energy at 298.15K
HF Energy	-217.143552
Nuclear repulsion energy	113.622952

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/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	3229	3132	12.07	71.36	0.62	0.76
2	A	3152	3058	6.65	136.86	0.24	0.39
3	A	3133	3039	9.53	68.65	0.12	0.22
4	A	3069	2976	31.06	76.61	0.70	0.82
5	A	3014	2923	39.91	140.99	0.12	0.21
6	A	1723	1671	0.56	19.41	0.16	0.27
7	A	1472	1428	1.75	8.76	0.65	0.79
8	A	1440	1397	18.44	11.53	0.63	0.77
9	A	1377	1336	16.81	4.84	0.56	0.72
10	A	1301	1262	0.23	14.56	0.46	0.63
11	A	1249	1211	4.09	13.30	0.72	0.84
12	A	1170	1135	2.27	1.74	0.70	0.82
13	A	1047	1016	101.03	4.45	0.63	0.77
14	A	1023	992	31.91	1.51	0.75	0.86
15	A	981	951	2.95	1.27	0.23	0.37
16	A	957	928	36.18	0.65	0.46	0.63
17	A	923	896	2.86	2.75	0.20	0.34
18	A	649	630	6.34	5.76	0.65	0.79
19	A	435	422	2.26	4.75	0.50	0.67
20	A	323	313	6.30	4.04	0.75	0.86
21	A	116	113	1.04	6.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15891.1 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15414.4 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/cc-pVDZ

A	B	C
0.94286	0.14035	0.13536

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.608	0.441	0.301
C2	0.645	-0.375	0.238
C3	1.816	0.085	-0.208
F4	-1.658	-0.233	-0.330
H5	2.715	-0.537	-0.202
H6	1.922	1.105	-0.590
H7	0.557	-1.402	0.611
H8	-0.915	0.608	1.350
H9	-0.475	1.420	-0.189

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4963	2.5025	1.3982	3.5001	2.7633	2.2017	1.1057	1.1036
C2	1.4963		1.3349	2.3765	2.1225	2.1229	1.0964	2.1532	2.1584
C3	2.5025	1.3349		3.4908	1.0928	1.0949	2.1137	3.1877	2.6518
F4	1.3982	2.3765	3.4908		4.3855	3.8305	2.6754	2.0208	2.0383
H5	3.5001	2.1225	1.0928	4.3855		1.8646	2.4633	4.1107	3.7423
H6	2.7633	2.1229	1.0949	3.8305	1.8646		3.0973	3.4726	2.4500
H7	2.2017	1.0964	2.1137	2.6754	2.4633	3.0973		2.5989	3.1095
H8	1.1057	2.1532	3.1877	2.0208	4.1107	3.4726	2.5989		1.7947
H9	1.1036	2.1584	2.6518	2.0383	3.7423	2.4500	3.1095	1.7947

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	124.141	C1	C2	H7	115.389
C2	C1	F4	110.330	C2	C1	H8	110.799
C2	C1	H9	111.340	C2	C3	H5	121.600
C2	C3	H6	121.473	C3	C2	H7	120.458
F4	C1	H8	107.041	F4	C1	H9	108.549
H5	C3	H6	116.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.278
2	C	-0.122
3	C	0.025
4	F	-0.256
5	H	0.026
6	H	0.016
7	H	-0.001
8	H	0.024
9	H	0.010

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

	x	y	z	Total
	1.378	0.701	0.787	1.735
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.495	-1.008	-1.599
y	-1.008	-22.466	-0.809
z	-1.599	-0.809	-24.492

Traceless
	x	y	z
x	-2.016	-1.008	-1.599
y	-1.008	2.527	-0.809
z	-1.599	-0.809	-0.511

Polar
3z²-r²	-1.023
x²-y²	-3.029
xy	-1.008
xz	-1.599
yz	-0.809

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

	x	y	z
x	6.615	0.166	-0.880
y	0.166	4.693	-0.552
z	-0.880	-0.552	3.533

<r²> (average value of r²) Å²

<r²>	89.918
(<r²>)^1/2	9.482

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

using model chemistry: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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