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 B1B95/6-311G*

	hartrees
Energy at 0K	-217.097139
Energy at 298.15K
HF Energy	-217.097139
Nuclear repulsion energy	117.046084

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 B1B95/6-311G*

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'	3269	3133	8.70	55.26	0.72	0.84
2	A'	3182	3050	6.56	161.40	0.15	0.26
3	A'	3167	3036	14.21	30.93	0.73	0.84
4	A'	3049	2923	42.65	170.15	0.12	0.21
5	A'	1748	1676	4.30	20.48	0.13	0.23
6	A'	1516	1453	4.22	15.91	0.60	0.75
7	A'	1456	1396	8.08	11.83	0.54	0.70
8	A'	1431	1372	12.62	7.16	0.75	0.86
9	A'	1323	1269	0.14	16.63	0.32	0.49
10	A'	1151	1104	56.33	2.17	0.75	0.86
11	A'	1025	982	37.92	4.76	0.70	0.83
12	A'	927	889	1.57	3.58	0.13	0.22
13	A'	618	592	5.94	1.72	0.74	0.85
14	A'	270	259	2.47	1.10	0.53	0.69
15	A"	3087	2960	37.44	98.91	0.75	0.86
16	A"	1279	1226	0.03	8.96	0.75	0.86
17	A"	1051	1007	12.41	1.01	0.75	0.86
18	A"	1027	985	12.46	0.10	0.75	0.86
19	A"	950	911	50.72	1.01	0.75	0.86
20	A"	561	538	11.81	7.51	0.75	0.86
21	A"	184	176	3.06	4.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16136.0 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 15467.9 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 B1B95/6-311G*

A	B	C
0.58092	0.20333	0.15498

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.939	-0.202	0.000
C2	0.000	0.951	0.000
C3	1.318	0.835	0.000
F4	-0.265	-1.405	0.000
H5	1.960	1.706	0.000
H6	1.792	-0.137	0.000
H7	-0.473	1.930	0.000
H8	-1.582	-0.180	0.885
H9	-1.582	-0.180	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4874	2.4841	1.3785	3.4708	2.7322	2.1823	1.0943	1.0943
C2	1.4874		1.3230	2.3706	2.1002	2.0968	1.0867	2.1368	2.1368
C3	2.4841	1.3230		2.7427	1.0821	1.0820	2.0984	3.1976	3.1976
F4	1.3785	2.3706	2.7427		3.8247	2.4163	3.3407	2.0048	2.0048
H5	3.4708	2.1002	1.0821	3.8247		1.8513	2.4425	4.1094	4.1094
H6	2.7322	2.0968	1.0820	2.4163	1.8513		3.0661	3.4890	3.4890
H7	2.1823	1.0867	2.0984	3.3407	2.4425	3.0661		2.5424	2.5424
H8	1.0943	2.1368	3.1976	2.0048	4.1094	3.4890	2.5424		1.7699
H9	1.0943	2.1368	3.1976	2.0048	4.1094	3.4890	2.5424	1.7699

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	124.134	C1	C2	H7	115.064
C2	C1	F4	111.564	C2	C1	H8	110.804
C2	C1	H9	110.804	C2	C3	H5	121.353
C2	C3	H6	121.025	C3	C2	H7	120.802
F4	C1	H8	107.789	F4	C1	H9	107.789
H5	C3	H6	117.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	C	-0.272
3	C	-0.425
4	F	-0.269
5	H	0.217
6	H	0.230
7	H	0.205
8	H	0.211
9	H	0.211

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

	x	y	z	Total
	-0.910	1.494	0.000	1.749
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.947	-0.342	0.000
y	-0.342	-25.044	0.000
z	0.000	0.000	-25.074

Traceless
	x	y	z
x	4.113	-0.342	0.000
y	-0.342	-2.034	0.000
z	0.000	0.000	-2.079

Polar
3z²-r²	-4.157
x²-y²	4.098
xy	-0.342
xz	0.000
yz	0.000

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

	x	y	z
x	6.785	0.256	0.000
y	0.256	4.671	0.000
z	0.000	0.000	3.239

<r²> (average value of r²) Å²

<r²>	79.325
(<r²>)^1/2	8.906

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-217.095635
Energy at 298.15K
HF Energy	-217.095635
Nuclear repulsion energy	114.566150

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 B1B95/6-311G*

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	3248	3113	17.47	65.27	0.60	0.75
2	A	3181	3049	9.11	116.04	0.27	0.42
3	A	3157	3027	13.78	69.01	0.15	0.26
4	A	3116	2987	30.88	74.89	0.71	0.83
5	A	3061	2934	41.49	127.12	0.11	0.19
6	A	1746	1674	0.54	20.28	0.14	0.25
7	A	1519	1456	2.30	7.50	0.70	0.82
8	A	1474	1413	23.65	9.59	0.63	0.77
9	A	1409	1351	14.70	5.13	0.51	0.68
10	A	1322	1267	0.13	13.02	0.40	0.57
11	A	1284	1231	3.68	12.98	0.71	0.83
12	A	1192	1143	2.25	1.30	0.74	0.85
13	A	1075	1030	120.10	4.64	0.61	0.76
14	A	1037	994	30.77	1.43	0.74	0.85
15	A	997	956	2.66	1.12	0.18	0.31
16	A	963	923	54.22	0.96	0.53	0.69
17	A	936	897	2.70	2.31	0.16	0.28
18	A	655	628	8.33	4.32	0.64	0.78
19	A	438	420	3.02	4.44	0.50	0.67
20	A	323	309	6.67	3.14	0.75	0.86
21	A	117	112	1.15	5.78	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16124.4 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 15456.9 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 B1B95/6-311G*

A	B	C
0.96139	0.14262	0.13743

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.602	0.438	0.298
C2	0.640	-0.375	0.235
C3	1.802	0.085	-0.204
F4	-1.646	-0.231	-0.325
H5	2.695	-0.527	-0.202
H6	1.908	1.097	-0.578
H7	0.552	-1.395	0.597
H8	-0.908	0.609	1.333
H9	-0.473	1.402	-0.197

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4863	2.4812	1.3870	3.4718	2.7396	2.1866	1.0934	1.0915
C2	1.4863		1.3241	2.3579	2.1062	2.1064	1.0859	2.1385	2.1409
C3	2.4812	1.3241		3.4642	1.0826	1.0848	2.0962	3.1596	2.6285
F4	1.3870	2.3579	3.4642		4.3525	3.8027	2.6522	1.9997	2.0149
H5	3.4718	2.1062	1.0826	4.3525		1.8436	2.4465	4.0783	3.7089
H6	2.7396	2.1064	1.0848	3.8027	1.8436		3.0714	3.4391	2.4304
H7	2.1866	1.0859	2.0962	2.6522	2.4465	3.0714		2.5862	3.0829
H8	1.0934	2.1385	3.1596	1.9997	4.0783	3.4391	2.5862		1.7784
H9	1.0915	2.1409	2.6285	2.0149	3.7089	2.4304	3.0829	1.7784

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	123.881	C1	C2	H7	115.566
C2	C1	F4	110.245	C2	C1	H8	111.067
C2	C1	H9	111.387	C2	C3	H5	121.802
C2	C3	H6	121.642	C3	C2	H7	120.541
F4	C1	H8	106.850	F4	C1	H9	108.180
H5	C3	H6	116.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	C	-0.219
3	C	-0.437
4	F	-0.275
5	H	0.224
6	H	0.215
7	H	0.215
8	H	0.205
9	H	0.205

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

	x	y	z	Total
	1.502	0.765	0.833	1.881
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.517	-1.118	-1.804
y	-1.118	-22.214	-1.011
z	-1.804	-1.011	-24.664

Traceless
	x	y	z
x	-2.079	-1.118	-1.804
y	-1.118	2.877	-1.011
z	-1.804	-1.011	-0.798

Polar
3z²-r²	-1.596
x²-y²	-3.304
xy	-1.118
xz	-1.804
yz	-1.011

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

	x	y	z
x	6.524	0.213	-0.823
y	0.213	4.609	-0.475
z	-0.823	-0.475	3.609

<r²> (average value of r²) Å²

<r²>	88.716
(<r²>)^1/2	9.419

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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