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 B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.042375
Energy at 298.15K
HF Energy	-217.042375
Nuclear repulsion energy	115.102198

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 B97D3/aug-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'	3201	3201	8.64	58.18	0.72	0.84
2	A'	3108	3108	5.55	175.98	0.10	0.18
3	A'	3091	3091	16.63	52.31	0.48	0.65
4	A'	2960	2960	43.28	211.80	0.10	0.18
5	A'	1673	1673	6.75	41.90	0.05	0.10
6	A'	1433	1433	4.14	14.40	0.49	0.66
7	A'	1409	1409	4.19	11.37	0.36	0.53
8	A'	1355	1355	11.10	4.29	0.75	0.86
9	A'	1283	1283	0.16	20.38	0.22	0.37
10	A'	1084	1084	41.28	1.23	0.72	0.84
11	A'	968	968	52.53	5.15	0.61	0.76
12	A'	884	884	7.25	5.77	0.05	0.10
13	A'	589	589	7.38	1.86	0.69	0.82
14	A'	253	253	2.11	1.43	0.44	0.62
15	A"	3000	3000	26.04	99.15	0.75	0.86
16	A"	1214	1214	0.07	3.89	0.75	0.86
17	A"	1003	1003	9.73	0.69	0.75	0.86
18	A"	980	980	12.26	0.23	0.75	0.86
19	A"	924	924	40.71	2.45	0.75	0.86
20	A"	539	539	11.41	1.34	0.75	0.86
21	A"	162	162	3.00	0.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15555.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15555.8 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 B97D3/aug-cc-pVDZ

A	B	C
0.57093	0.19357	0.14869

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.206	0.000
C2	0.000	0.955	0.000
C3	1.339	0.876	0.000
F4	-0.274	-1.444	0.000
H5	1.954	1.780	0.000
H6	1.853	-0.088	0.000
H7	-0.500	1.934	0.000
H8	-1.596	-0.189	0.896
H9	-1.596	-0.189	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4988	2.5296	1.4094	3.5164	2.8034	2.1863	1.1067	1.1067
C2	1.4988		1.3410	2.4148	2.1212	2.1267	1.0988	2.1588	2.1588
C3	2.5296	1.3410		2.8258	1.0933	1.0931	2.1208	3.2486	3.2486
F4	1.4094	2.4148	2.8258		3.9191	2.5226	3.3854	2.0320	2.0320
H5	3.5164	2.1212	1.0933	3.9191		1.8708	2.4586	4.1577	4.1577
H6	2.8034	2.1267	1.0931	2.5226	1.8708		3.1022	3.5658	3.5658
H7	2.1863	1.0988	2.1208	3.3854	2.4586	3.1022		2.5517	2.5517
H8	1.1067	2.1588	3.2486	2.0320	4.1577	3.5658	2.5517		1.7926
H9	1.1067	2.1588	3.2486	2.0320	4.1577	3.5658	2.5517	1.7926

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	125.849	C1	C2	H7	113.740
C2	C1	F4	112.230	C2	C1	H8	111.006
C2	C1	H9	111.006	C2	C3	H5	120.893
C2	C3	H6	121.447	C3	C2	H7	120.411
F4	C1	H8	107.109	F4	C1	H9	107.109
H5	C3	H6	117.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.997
2	C	0.837
3	C	0.532
4	F	-0.438
5	H	-0.459
6	H	-0.490
7	H	-0.589
8	H	-0.195
9	H	-0.195

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

	x	y	z	Total
	-0.898	1.535	0.000	1.778
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.538	-0.326	0.000
y	-0.326	-25.864	0.000
z	0.000	0.000	-25.456

Traceless
	x	y	z
x	4.123	-0.326	0.000
y	-0.326	-2.367	0.000
z	0.000	0.000	-1.755

Polar
3z²-r²	-3.511
x²-y²	4.326
xy	-0.326
xz	0.000
yz	0.000

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

	x	y	z
x	7.883	0.417	0.000
y	0.417	6.041	0.000
z	0.000	0.000	4.950

<r²> (average value of r²) Å²

<r²>	82.284
(<r²>)^1/2	9.071

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.042905
Energy at 298.15K
HF Energy	-217.042905
Nuclear repulsion energy	112.998188

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 B97D3/aug-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	3182	3182	16.79	69.43	0.59	0.74
2	A	3112	3112	10.00	120.66	0.23	0.37
3	A	3086	3086	12.82	95.65	0.10	0.17
4	A	3044	3044	22.82	74.19	0.71	0.83
5	A	2982	2982	38.11	151.47	0.08	0.14
6	A	1667	1667	0.45	44.49	0.07	0.13
7	A	1447	1447	5.10	4.26	0.50	0.67
8	A	1417	1417	10.43	11.88	0.48	0.65
9	A	1330	1330	12.45	4.76	0.26	0.41
10	A	1286	1286	0.23	14.41	0.31	0.48
11	A	1216	1216	4.94	7.92	0.66	0.80
12	A	1149	1149	2.30	0.95	0.39	0.56
13	A	990	990	13.55	0.54	0.74	0.85
14	A	960	960	52.99	3.25	0.61	0.75
15	A	954	954	66.50	6.89	0.43	0.60
16	A	940	940	64.55	1.57	0.53	0.70
17	A	902	902	15.85	5.62	0.19	0.33
18	A	638	638	7.35	1.68	0.26	0.41
19	A	424	424	2.26	3.90	0.31	0.48
20	A	329	329	8.26	1.41	0.74	0.85
21	A	112	112	0.90	2.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15583.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15583.0 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 B97D3/aug-cc-pVDZ

A	B	C
0.88831	0.13981	0.13625

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.430	0.344
C2	0.652	-0.378	0.264
C3	1.807	0.094	-0.231
F4	-1.651	-0.225	-0.369
H5	2.716	-0.514	-0.247
H6	1.884	1.111	-0.632
H7	0.592	-1.402	0.654
H8	-0.963	0.530	1.385
H9	-0.481	1.430	-0.104

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4967	2.5031	1.4252	3.5036	2.7596	2.2102	1.1049	1.1031
C2	1.4967		1.3427	2.3933	2.1309	2.1305	1.0972	2.1654	2.1649
C3	2.5031	1.3427		3.4757	1.0941	1.0959	2.1209	3.2368	2.6523
F4	1.4252	2.3933	3.4757		4.3786	3.7885	2.7319	2.0299	2.0447
H5	3.5036	2.1309	1.0941	4.3786		1.8666	2.4719	4.1581	3.7444
H6	2.7596	2.1305	1.0959	3.7885	1.8666		3.1046	3.5371	2.4437
H7	2.2102	1.0972	2.1209	2.7319	2.4719	3.1046		2.5853	3.1215
H8	1.1049	2.1654	3.2368	2.0299	4.1581	3.5371	2.5853		1.8053
H9	1.1031	2.1649	2.6523	2.0447	3.7444	2.4437	3.1215	1.8053

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	123.562	C1	C2	H7	116.025
C2	C1	F4	109.964	C2	C1	H8	111.791
C2	C1	H9	111.864	C2	C3	H5	121.631
C2	C3	H6	121.436	C3	C2	H7	120.407
F4	C1	H8	106.007	F4	C1	H9	107.257
H5	C3	H6	116.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.896
2	C	1.082
3	C	0.577
4	F	-0.453
5	H	-0.442
6	H	-0.496
7	H	-0.558
8	H	-0.246
9	H	-0.361

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

	x	y	z	Total
	1.600	0.737	0.910	1.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.130	-1.218	-2.116
y	-1.218	-22.867	-1.033
z	-2.116	-1.033	-25.055

Traceless
	x	y	z
x	-2.170	-1.218	-2.116
y	-1.218	2.726	-1.033
z	-2.116	-1.033	-0.557

Polar
3z²-r²	-1.113
x²-y²	-3.264
xy	-1.218
xz	-2.116
yz	-1.033

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

	x	y	z
x	7.962	0.225	-0.643
y	0.225	5.746	-0.216
z	-0.643	-0.216	5.325

<r²> (average value of r²) Å²

<r²>	90.494
(<r²>)^1/2	9.513

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

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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