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 B1B95/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.075888
Energy at 298.15K
HF Energy	-217.075888
Nuclear repulsion energy	116.509319

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 B1B95/daug-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'	3284	3284	4.37	54.01	0.70	0.83
2	A'	3191	3191	5.52	184.31	0.12	0.22
3	A'	3178	3178	7.73	26.30	0.53	0.70
4	A'	3051	3051	33.85	195.43	0.09	0.16
5	A'	1742	1742	5.92	44.08	0.05	0.10
6	A'	1467	1467	5.04	12.72	0.51	0.68
7	A'	1440	1440	7.38	9.06	0.38	0.56
8	A'	1392	1392	9.89	3.15	0.62	0.77
9	A'	1308	1308	0.21	19.20	0.22	0.36
10	A'	1136	1136	62.07	1.61	0.73	0.84
11	A'	1007	1007	34.35	4.55	0.65	0.79
12	A'	925	925	2.74	6.07	0.04	0.07
13	A'	610	610	7.05	1.55	0.66	0.79
14	A'	269	269	2.26	1.22	0.42	0.59
15	A"	3096	3096	18.96	87.98	0.75	0.86
16	A"	1251	1251	0.00	3.78	0.75	0.86
17	A"	1039	1039	11.13	1.29	0.75	0.86
18	A"	1012	1012	3.98	0.09	0.75	0.86
19	A"	977	977	49.92	1.74	0.75	0.86
20	A"	562	562	11.37	1.31	0.75	0.86
21	A"	178	178	3.20	0.99	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16057.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16057.0 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 B1B95/daug-cc-pVDZ

A	B	C
0.57750	0.20087	0.15336

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

Geometric Data calculated at B1B95/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.202	0.000
C2	0.000	0.950	0.000
C3	1.325	0.845	0.000
F4	-0.268	-1.414	0.000
H5	1.957	1.729	0.000
H6	1.811	-0.127	0.000
H7	-0.481	1.929	0.000
H8	-1.587	-0.183	0.890
H9	-1.587	-0.183	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4880	2.4978	1.3875	3.4833	2.7550	2.1800	1.0988	1.0988
C2	1.4880		1.3294	2.3784	2.1062	2.1071	1.0908	2.1436	2.1436
C3	2.4978	1.3294		2.7638	1.0863	1.0868	2.1061	3.2144	3.2144
F4	1.3875	2.3784	2.7638		3.8501	2.4448	3.3493	2.0118	2.0118
H5	3.4833	2.1062	1.0863	3.8501		1.8617	2.4454	4.1242	4.1242
H6	2.7550	2.1071	1.0868	2.4448	1.8617		3.0789	3.5137	3.5137
H7	2.1800	1.0908	2.1061	3.3493	2.4454	3.0789		2.5452	2.5452
H8	1.0988	2.1436	3.2144	2.0118	4.1242	3.5137	2.5452		1.7791
H9	1.0988	2.1436	3.2144	2.0118	4.1242	3.5137	2.5452	1.7791

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	124.803	C1	C2	H7	114.544
C2	C1	F4	111.564	C2	C1	H8	111.033
C2	C1	H9	111.033	C2	C3	H5	121.026
C2	C3	H6	121.077	C3	C2	H7	120.653
F4	C1	H8	107.460	F4	C1	H9	107.460
H5	C3	H6	117.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.902
2	C	1.966
3	C	0.882
4	F	-0.742
5	H	-0.994
6	H	-0.707
7	H	-0.991
8	H	-0.158
9	H	-0.158

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

	x	y	z	Total
	-0.919	1.524	0.000	1.780
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.272	-0.309	0.000
y	-0.309	-25.571	0.000
z	0.000	0.000	-25.302

Traceless
	x	y	z
x	4.165	-0.309	0.000
y	-0.309	-2.285	0.000
z	0.000	0.000	-1.880

Polar
3z²-r²	-3.760
x²-y²	4.300
xy	-0.309
xz	0.000
yz	0.000

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

	x	y	z
x	7.551	0.351	0.000
y	0.351	5.761	0.000
z	0.000	0.000	4.759

<r²> (average value of r²) Å²

<r²>	80.216
(<r²>)^1/2	8.956

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.075452
Energy at 298.15K
HF Energy	-217.075452
Nuclear repulsion energy	114.166119

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 B1B95/daug-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	3266	3266	10.00	62.82	0.60	0.75
2	A	3195	3195	6.11	113.54	0.22	0.36
3	A	3166	3166	7.63	87.49	0.09	0.17
4	A	3130	3130	18.13	66.86	0.71	0.83
5	A	3067	3067	30.37	144.88	0.07	0.14
6	A	1737	1737	0.43	45.23	0.07	0.13
7	A	1477	1477	5.74	3.57	0.59	0.74
8	A	1447	1447	16.05	9.78	0.53	0.69
9	A	1366	1366	13.11	4.61	0.22	0.36
10	A	1308	1308	0.16	14.01	0.32	0.48
11	A	1253	1253	4.29	6.57	0.69	0.82
12	A	1177	1177	3.16	1.18	0.41	0.58
13	A	1048	1048	117.14	5.26	0.57	0.73
14	A	1032	1032	28.59	2.49	0.68	0.81
15	A	992	992	37.89	1.51	0.57	0.73
16	A	983	983	24.04	2.78	0.05	0.09
17	A	923	923	1.97	2.94	0.13	0.23
18	A	660	660	7.65	1.67	0.28	0.44
19	A	430	430	2.45	3.58	0.31	0.48
20	A	328	328	7.46	1.26	0.73	0.84
21	A	115	115	1.01	2.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16048.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16048.9 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 B1B95/daug-cc-pVDZ

A	B	C
0.92254	0.14245	0.13825

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

Geometric Data calculated at B1B95/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.427	0.327
C2	0.643	-0.379	0.250
C3	1.795	0.094	-0.219
F4	-1.638	-0.223	-0.353
H5	2.697	-0.512	-0.232
H6	1.877	1.110	-0.601
H7	0.576	-1.402	0.622
H8	-0.941	0.548	1.365
H9	-0.473	1.414	-0.130

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4873	2.4831	1.3986	3.4777	2.7357	2.1963	1.0975	1.0956
C2	1.4873		1.3306	2.3653	2.1140	2.1131	1.0900	2.1482	2.1468
C3	2.4831	1.3306		3.4511	1.0869	1.0891	2.1047	3.1944	2.6266
F4	1.3986	2.3653	3.4511		4.3472	3.7682	2.6913	2.0074	2.0221
H5	3.4777	2.1140	1.0869	4.3472		1.8553	2.4535	4.1130	3.7118
H6	2.7357	2.1131	1.0891	3.7682	1.8553		3.0819	3.4823	2.4166
H7	2.1963	1.0900	2.1047	2.6913	2.4535	3.0819		2.5799	3.0978
H8	1.0975	2.1482	3.1944	2.0074	4.1130	3.4823	2.5799		1.7898
H9	1.0956	2.1468	2.6266	2.0221	3.7118	2.4166	3.0978	1.7898

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	123.475	C1	C2	H7	116.043
C2	C1	F4	110.050	C2	C1	H8	111.526
C2	C1	H9	111.531	C2	C3	H5	121.635
C2	C3	H6	121.368	C3	C2	H7	120.473
F4	C1	H8	106.443	F4	C1	H9	107.708
H5	C3	H6	116.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.404
2	C	1.796
3	C	0.988
4	F	-0.411
5	H	-0.914
6	H	-0.861
7	H	-0.949
8	H	-0.311
9	H	-0.742

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

	x	y	z	Total
	1.564	0.750	0.886	1.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.882	-1.187	-2.059
y	-1.187	-22.623	-1.023
z	-2.059	-1.023	-24.919

Traceless
	x	y	z
x	-2.111	-1.187	-2.059
y	-1.187	2.778	-1.023
z	-2.059	-1.023	-0.667

Polar
3z²-r²	-1.334
x²-y²	-3.260
xy	-1.187
xz	-2.059
yz	-1.023

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

	x	y	z
x	7.548	0.221	-0.628
y	0.221	5.557	-0.228
z	-0.628	-0.228	5.091

<r²> (average value of r²) Å²

<r²>	89.028
(<r²>)^1/2	9.435

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

using model chemistry: B1B95/daug-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: B1B95/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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