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 PBEPBEultrafine/Def2TZVPP

	hartrees
Energy at 0K	-216.968881
Energy at 298.15K
HF Energy	-216.968881
Nuclear repulsion energy	115.824852

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 PBEPBEultrafine/Def2TZVPP

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'	3174	3174	4.62	56.17	0.70	0.82
2	A'	3087	3087	3.02	158.50	0.11	0.20
3	A'	3069	3069	11.07	57.62	0.41	0.58
4	A'	2933	2933	34.92	203.64	0.10	0.18
5	A'	1667	1667	6.82	27.29	0.09	0.16
6	A'	1433	1433	6.29	15.76	0.50	0.67
7	A'	1398	1398	4.68	12.05	0.42	0.59
8	A'	1356	1356	8.92	7.69	0.71	0.83
9	A'	1273	1273	0.08	17.51	0.27	0.42
10	A'	1093	1093	48.14	1.61	0.74	0.85
11	A'	976	976	41.96	5.17	0.65	0.79
12	A'	889	889	2.43	3.59	0.07	0.14
13	A'	593	593	5.64	1.81	0.72	0.84
14	A'	253	253	1.89	1.34	0.50	0.66
15	A"	2965	2965	22.60	100.06	0.75	0.86
16	A"	1215	1215	0.07	6.65	0.75	0.86
17	A"	1001	1001	10.16	0.92	0.75	0.86
18	A"	986	986	9.56	0.05	0.75	0.86
19	A"	914	914	43.37	1.06	0.75	0.86
20	A"	540	540	11.19	3.50	0.75	0.86
21	A"	178	178	2.65	2.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15496.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15496.7 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 PBEPBEultrafine/Def2TZVPP

A	B	C
0.57553	0.19695	0.15095

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

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.206	0.000
C2	0.000	0.953	0.000
C3	1.331	0.863	0.000
F4	-0.271	-1.431	0.000
H5	1.956	1.754	0.000
H6	1.829	-0.107	0.000
H7	-0.492	1.932	0.000
H8	-1.593	-0.181	0.892
H9	-1.593	-0.181	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4933	2.5107	1.3963	3.4984	2.7726	2.1842	1.1047	1.1047
C2	1.4933		1.3336	2.3993	2.1138	2.1141	1.0951	2.1492	2.1492
C3	2.5107	1.3336		2.7973	1.0894	1.0899	2.1129	3.2298	3.2298
F4	1.3963	2.3993	2.7973		3.8867	2.4831	3.3695	2.0261	2.0261
H5	3.4984	2.1138	1.0894	3.8867		1.8654	2.4545	4.1397	4.1397
H6	2.7726	2.1141	1.0899	2.4831	1.8654		3.0891	3.5375	3.5375
H7	2.1842	1.0951	2.1129	3.3695	2.4545	3.0891		2.5435	2.5435
H8	1.1047	2.1492	3.2298	2.0261	4.1397	3.5375	2.5435		1.7835
H9	1.1047	2.1492	3.2298	2.0261	4.1397	3.5375	2.5435	1.7835

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	125.189	C1	C2	H7	114.213
C2	C1	F4	112.222	C2	C1	H8	110.747
C2	C1	H9	110.747	C2	C3	H5	121.142
C2	C3	H6	121.133	C3	C2	H7	120.598
F4	C1	H8	107.643	F4	C1	H9	107.643
H5	C3	H6	117.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.107
2	C	-0.133
3	C	-0.206
4	F	-0.211
5	H	0.098
6	H	0.100
7	H	0.086
8	H	0.079
9	H	0.079

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

	x	y	z	Total
	-0.889	1.401	0.000	1.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.575	-0.322	0.000
y	-0.322	-25.480	0.000
z	0.000	0.000	-25.419

Traceless
	x	y	z
x	3.874	-0.322	0.000
y	-0.322	-1.983	0.000
z	0.000	0.000	-1.891

Polar
3z²-r²	-3.782
x²-y²	3.905
xy	-0.322
xz	0.000
yz	0.000

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

	x	y	z
x	7.578	0.403	0.000
y	0.403	5.580	0.000
z	0.000	0.000	4.305

<r²> (average value of r²) Å²

<r²>	81.252
(<r²>)^1/2	9.014

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/Def2TZVPP

	hartrees
Energy at 0K	-216.968494
Energy at 298.15K
HF Energy	-216.968494
Nuclear repulsion energy	113.587607

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 PBEPBEultrafine/Def2TZVPP

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	3156	3156	10.38	66.96	0.58	0.74
2	A	3082	3082	6.02	131.52	0.22	0.36
3	A	3066	3066	9.47	76.20	0.12	0.21
4	A	3003	3003	21.88	75.26	0.68	0.81
5	A	2950	2950	32.60	149.95	0.09	0.17
6	A	1662	1662	0.75	28.72	0.11	0.20
7	A	1445	1445	3.85	6.08	0.55	0.71
8	A	1410	1410	14.07	11.05	0.53	0.69
9	A	1336	1336	10.49	4.13	0.43	0.61
10	A	1275	1275	0.09	12.90	0.36	0.53
11	A	1218	1218	4.09	9.98	0.67	0.80
12	A	1144	1144	2.13	1.05	0.70	0.82
13	A	997	997	11.72	0.76	0.51	0.68
14	A	988	988	127.63	6.29	0.62	0.76
15	A	958	958	2.98	1.61	0.10	0.19
16	A	930	930	48.85	0.85	0.53	0.69
17	A	902	902	2.77	2.93	0.18	0.30
18	A	640	640	7.31	2.27	0.51	0.67
19	A	423	423	2.46	3.92	0.42	0.59
20	A	319	319	6.81	2.22	0.75	0.85
21	A	113	113	0.81	3.82	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15508.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15508.0 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 PBEPBEultrafine/Def2TZVPP

A	B	C
0.91600	0.14082	0.13671

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

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.430	0.327
C2	0.648	-0.378	0.252
C3	1.804	0.091	-0.222
F4	-1.651	-0.225	-0.353
H5	2.710	-0.516	-0.231
H6	1.887	1.109	-0.610
H7	0.578	-1.402	0.631
H8	-0.938	0.556	1.371
H9	-0.471	1.422	-0.130

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4918	2.4930	1.4097	3.4909	2.7467	2.2012	1.1032	1.1011
C2	1.4918		1.3350	2.3817	2.1224	2.1192	1.0940	2.1539	2.1540
C3	2.4930	1.3350		3.4719	1.0903	1.0924	2.1122	3.2049	2.6372
F4	1.4097	2.3817	3.4719		4.3719	3.7897	2.7058	2.0226	2.0387
H5	3.4909	2.1224	1.0903	4.3719		1.8602	2.4646	4.1257	3.7258
H6	2.7467	2.1192	1.0924	3.7897	1.8602		3.0920	3.4944	2.4263
H7	2.2012	1.0940	2.1122	2.7058	2.4646	3.0920		2.5842	3.1077
H8	1.1032	2.1539	3.2049	2.0226	4.1257	3.4944	2.5842		1.7955
H9	1.1011	2.1540	2.6372	2.0387	3.7258	2.4263	3.1077	1.7955

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	123.654	C1	C2	H7	115.842
C2	C1	F4	110.305	C2	C1	H8	111.324
C2	C1	H9	111.455	C2	C3	H5	121.789
C2	C3	H6	121.298	C3	C2	H7	120.495
F4	C1	H8	106.554	F4	C1	H9	107.940
H5	C3	H6	116.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.095
2	C	-0.115
3	C	-0.183
4	F	-0.214
5	H	0.101
6	H	0.083
7	H	0.093
8	H	0.073
9	H	0.067

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

	x	y	z	Total
	1.450	0.678	0.827	1.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.817	-1.101	-1.863
y	-1.101	-22.802	-0.971
z	-1.863	-0.971	-25.001

Traceless
	x	y	z
x	-1.916	-1.101	-1.863
y	-1.101	2.608	-0.971
z	-1.863	-0.971	-0.691

Polar
3z²-r²	-1.383
x²-y²	-3.016
xy	-1.101
xz	-1.863
yz	-0.971

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

	x	y	z
x	7.516	0.181	-0.750
y	0.181	5.357	-0.347
z	-0.750	-0.347	4.692

<r²> (average value of r²) Å²

<r²>	89.855
(<r²>)^1/2	9.479

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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