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 B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.082518
Energy at 298.15K
HF Energy	-216.815703
Nuclear repulsion energy	116.592600

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

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'	3261	3128	3.79	49.88	0.71	0.83
2	A'	3181	3051	3.77	170.05	0.09	0.17
3	A'	3162	3033	9.27	38.27	0.56	0.72
4	A'	3050	2925	32.17	180.47	0.09	0.16
5	A'	1716	1646	5.48	33.16	0.04	0.07
6	A'	1513	1451	3.70	11.77	0.52	0.69
7	A'	1463	1403	5.90	8.98	0.34	0.51
8	A'	1424	1366	11.08	2.35	0.71	0.83
9	A'	1323	1269	0.22	19.79	0.21	0.34
10	A'	1132	1085	49.65	1.48	0.63	0.77
11	A'	1010	969	44.69	4.70	0.67	0.80
12	A'	916	878	3.02	6.55	0.04	0.07
13	A'	611	586	7.38	1.54	0.69	0.81
14	A'	266	255	2.37	1.24	0.42	0.59
15	A"	3085	2959	18.14	80.23	0.75	0.86
16	A"	1276	1224	0.00	3.48	0.75	0.86
17	A"	1058	1015	11.79	0.85	0.75	0.86
18	A"	1030	988	9.08	0.20	0.75	0.86
19	A"	968	928	43.15	2.43	0.75	0.86
20	A"	568	545	11.36	1.18	0.75	0.86
21	A"	178	170	3.16	0.86	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16095.2 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 15436.9 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.58054	0.20012	0.15308

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.204	0.000
C2	0.000	0.950	0.000
C3	1.323	0.852	0.000
F4	-0.266	-1.418	0.000
H5	1.943	1.734	0.000
H6	1.811	-0.109	0.000
H7	-0.479	1.921	0.000
H8	-1.581	-0.185	0.884
H9	-1.581	-0.185	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4895	2.4987	1.3898	3.4759	2.7549	2.1749	1.0912	1.0912
C2	1.4895		1.3262	2.3834	2.0957	2.0984	1.0832	2.1379	2.1379
C3	2.4987	1.3262		2.7715	1.0786	1.0787	2.0953	3.2077	3.2077
F4	1.3898	2.3834	2.7715		3.8501	2.4559	3.3466	2.0075	2.0075
H5	3.4759	2.0957	1.0786	3.8501		1.8484	2.4300	4.1095	4.1095
H6	2.7549	2.0984	1.0787	2.4559	1.8484		3.0612	3.5065	3.5065
H7	2.1749	1.0832	2.0953	3.3466	2.4300	3.0612		2.5365	2.5365
H8	1.0912	2.1379	3.2077	2.0075	4.1095	3.5065	2.5365		1.7689
H9	1.0912	2.1379	3.2077	2.0075	4.1095	3.5065	2.5365	1.7689

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	125.002	C1	C2	H7	114.502
C2	C1	F4	111.691	C2	C1	H8	110.931
C2	C1	H9	110.931	C2	C3	H5	120.911
C2	C3	H6	121.171	C3	C2	H7	120.496
F4	C1	H8	107.414	F4	C1	H9	107.414
H5	C3	H6	117.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.064
2	C	-0.222
3	C	-0.958
4	F	-0.425
5	H	0.454
6	H	0.202
7	H	0.303
8	H	0.291
9	H	0.291

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

	x	y	z	Total
	-0.916	1.550	0.000	1.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.493	-0.299	-0.000
y	-0.299	-25.904	-0.011
z	-0.000	-0.011	-25.489

Traceless
	x	y	z
x	4.204	-0.299	-0.000
y	-0.299	-2.413	-0.011
z	-0.000	-0.011	-1.791

Polar
3z²-r²	-3.581
x²-y²	4.411
xy	-0.299
xz	-0.000
yz	-0.011

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

	x	y	z
x	7.410	0.326	0.001
y	0.326	5.707	0.001
z	0.001	0.001	4.747

<r²> (average value of r²) Å²

<r²>	80.394
(<r²>)^1/2	8.966

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.082466
Energy at 298.15K
HF Energy	-216.815573
Nuclear repulsion energy	114.343443

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

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	3244	3112	9.04	59.94	0.56	0.72
2	A	3179	3049	4.14	127.29	0.20	0.33
3	A	3159	3030	8.58	68.70	0.09	0.17
4	A	3115	2988	16.97	61.91	0.72	0.84
5	A	3064	2939	29.25	134.85	0.07	0.13
6	A	1711	1641	0.51	34.90	0.06	0.11
7	A	1523	1460	3.67	3.41	0.67	0.80
8	A	1474	1414	15.83	10.20	0.45	0.62
9	A	1399	1342	12.92	3.57	0.21	0.34
10	A	1324	1270	0.06	15.30	0.27	0.43
11	A	1276	1224	4.53	6.91	0.65	0.79
12	A	1191	1142	2.92	1.06	0.55	0.71
13	A	1038	995	7.59	0.45	0.73	0.85
14	A	1027	985	141.23	7.57	0.58	0.74
15	A	996	956	3.12	2.26	0.08	0.15
16	A	978	938	51.30	2.05	0.59	0.74
17	A	936	897	4.14	4.10	0.11	0.20
18	A	664	637	7.21	1.61	0.24	0.39
19	A	436	418	2.27	3.47	0.29	0.46
20	A	336	323	7.76	1.14	0.74	0.85
21	A	117	112	1.06	2.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16092.9 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 15434.7 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.92044	0.14278	0.13876

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.428	0.330
C2	0.646	-0.377	0.256
C3	1.791	0.093	-0.223
F4	-1.636	-0.225	-0.355
H5	2.688	-0.508	-0.236
H6	1.866	1.099	-0.612
H7	0.583	-1.388	0.635
H8	-0.942	0.548	1.359
H9	-0.473	1.408	-0.125

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4873	2.4800	1.4014	3.4675	2.7269	2.1905	1.0899	1.0885
C2	1.4873		1.3276	2.3669	2.1044	2.1027	1.0821	2.1429	2.1406
C3	2.4800	1.3276		3.4447	1.0792	1.0811	2.0955	3.1904	2.6202
F4	1.4014	2.3669	3.4447		4.3346	3.7533	2.6938	2.0047	2.0187
H5	3.4675	2.1044	1.0792	4.3346		1.8432	2.4420	4.1023	3.6976
H6	2.7269	2.1027	1.0811	3.7533	1.8432		3.0641	3.4749	2.4094
H7	2.1905	1.0821	2.0955	2.6938	2.4420	3.0641		2.5686	3.0843
H8	1.0899	2.1429	3.1904	2.0047	4.1023	3.4749	2.5686		1.7782
H9	1.0885	2.1406	2.6202	2.0187	3.6976	2.4094	3.0843	1.7782

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	123.436	C1	C2	H7	116.081
C2	C1	F4	110.006	C2	C1	H8	111.574
C2	C1	H9	111.470	C2	C3	H5	121.597
C2	C3	H6	121.266	C3	C2	H7	120.476
F4	C1	H8	106.490	F4	C1	H9	107.676
H5	C3	H6	117.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.016
2	C	-0.211
3	C	-0.928
4	F	-0.433
5	H	0.427
6	H	0.257
7	H	0.357
8	H	0.273
9	H	0.274

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

	x	y	z	Total
	1.588	0.768	0.900	1.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.178	-1.218	-2.095
y	-1.218	-22.881	-1.042
z	-2.095	-1.042	-25.101

Traceless
	x	y	z
x	-2.187	-1.218	-2.095
y	-1.218	2.758	-1.042
z	-2.095	-1.042	-0.572

Polar
3z²-r²	-1.143
x²-y²	-3.296
xy	-1.218
xz	-2.095
yz	-1.042

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

	x	y	z
x	7.445	0.237	-0.594
y	0.237	5.484	-0.207
z	-0.594	-0.207	5.087

<r²> (average value of r²) Å²

<r²>	88.935
(<r²>)^1/2	9.431

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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