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 TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-217.154450
Energy at 298.15K
HF Energy	-217.154450
Nuclear repulsion energy	116.063485

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 TPSSh/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'	3252	3162	7.04	62.83	0.71	0.83
2	A'	3160	3072	5.83	179.55	0.13	0.22
3	A'	3144	3057	13.65	35.59	0.70	0.83
4	A'	3005	2922	45.66	192.82	0.11	0.20
5	A'	1720	1673	4.17	19.79	0.14	0.25
6	A'	1479	1438	1.77	19.96	0.56	0.72
7	A'	1434	1394	6.46	12.20	0.53	0.69
8	A'	1401	1363	15.21	7.23	0.75	0.85
9	A'	1306	1270	0.19	18.20	0.36	0.53
10	A'	1125	1093	49.53	2.04	0.75	0.86
11	A'	1002	974	36.48	5.58	0.69	0.82
12	A'	915	890	2.35	3.85	0.13	0.23
13	A'	600	583	5.18	1.71	0.73	0.84
14	A'	261	253	2.28	1.15	0.52	0.69
15	A"	3042	2958	40.62	116.46	0.75	0.86
16	A"	1245	1210	0.01	8.76	0.75	0.86
17	A"	1032	1003	14.15	0.91	0.75	0.86
18	A"	1020	992	7.01	0.00	0.75	0.86
19	A"	947	920	31.69	0.77	0.75	0.86
20	A"	555	540	8.96	9.49	0.75	0.86
21	A"	184	179	2.59	5.28	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15912.1 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 15472.9 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 TPSSh/cc-pVDZ

A	B	C
0.56837	0.20084	0.15273

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-0.200	0.000
C2	0.000	0.960	0.000
C3	1.330	0.836	0.000
F4	-0.266	-1.414	0.000
H5	1.983	1.711	0.000
H6	1.797	-0.151	0.000
H7	-0.475	1.948	0.000
H8	-1.599	-0.175	0.893
H9	-1.599	-0.175	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4976	2.5021	1.3925	3.4986	2.7456	2.1990	1.1060	1.1060
C2	1.4976		1.3356	2.3888	2.1203	2.1129	1.0965	2.1550	2.1550
C3	2.5021	1.3356		2.7587	1.0921	1.0921	2.1202	3.2250	3.2250
F4	1.3925	2.3888	2.7587		3.8506	2.4195	3.3685	2.0275	2.0275
H5	3.4986	2.1203	1.0921	3.8506		1.8717	2.4693	4.1458	4.1458
H6	2.7456	2.1129	1.0921	2.4195	1.8717		3.0936	3.5123	3.5123
H7	2.1990	1.0965	2.1202	3.3685	2.4693	3.0936		2.5628	2.5628
H8	1.1060	2.1550	3.2250	2.0275	4.1458	3.5123	2.5628		1.7867
H9	1.1060	2.1550	3.2250	2.0275	4.1458	3.5123	2.5628	1.7867

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	123.941	C1	C2	H7	115.045
C2	C1	F4	111.437	C2	C1	H8	110.824
C2	C1	H9	110.824	C2	C3	H5	121.381
C2	C3	H6	120.667	C3	C2	H7	121.014
F4	C1	H8	107.932	F4	C1	H9	107.932
H5	C3	H6	117.951

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.269
2	C	-0.196
3	C	-0.001
4	F	-0.248
5	H	0.038
6	H	0.041
7	H	0.014
8	H	0.041
9	H	0.041

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

	x	y	z	Total
	-0.882	1.357	0.000	1.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.913	0.279	0.000
y	0.279	4.830	0.000
z	0.000	0.000	3.116

<r²> (average value of r²) Å²

<r²>	80.237
(<r²>)^1/2	8.958

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-217.152862
Energy at 298.15K
HF Energy	-217.152862
Nuclear repulsion energy	113.552240

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 TPSSh/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	3230	3141	14.62	74.07	0.61	0.76
2	A	3157	3069	7.82	138.58	0.24	0.39
3	A	3135	3048	12.53	71.47	0.12	0.21
4	A	3076	2991	33.25	80.71	0.70	0.83
5	A	3019	2936	42.98	144.81	0.11	0.21
6	A	1717	1670	0.46	19.56	0.15	0.26
7	A	1487	1446	1.74	8.75	0.64	0.78
8	A	1450	1410	13.68	12.47	0.61	0.76
9	A	1377	1339	19.85	5.05	0.55	0.71
10	A	1306	1270	0.30	14.11	0.46	0.63
11	A	1247	1212	3.66	13.23	0.72	0.84
12	A	1172	1140	2.28	1.79	0.68	0.81
13	A	1039	1010	74.26	3.47	0.59	0.74
14	A	1024	996	64.17	2.49	0.72	0.84
15	A	980	953	6.47	1.52	0.17	0.30
16	A	957	930	32.11	0.81	0.60	0.75
17	A	920	894	2.79	2.86	0.21	0.34
18	A	648	630	6.51	5.63	0.64	0.78
19	A	425	413	2.36	4.75	0.51	0.68
20	A	314	305	6.40	4.02	0.75	0.86
21	A	116	113	0.97	6.45	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15896.9 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 15458.2 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 TPSSh/cc-pVDZ

A	B	C
0.93119	0.14051	0.13573

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.441	0.308
C2	0.645	-0.375	0.245
C3	1.813	0.085	-0.212
F4	-1.655	-0.233	-0.337
H5	2.714	-0.533	-0.210
H6	1.914	1.105	-0.598
H7	0.560	-1.401	0.622
H8	-0.925	0.600	1.354
H9	-0.474	1.421	-0.179

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4961	2.5014	1.4029	3.5002	2.7604	2.2033	1.1048	1.1026
C2	1.4961		1.3369	2.3760	2.1251	2.1247	1.0959	2.1550	2.1587
C3	2.5014	1.3369		3.4850	1.0928	1.0948	2.1157	3.1960	2.6494
F4	1.4029	2.3760	3.4850		4.3811	3.8205	2.6810	2.0218	2.0387
H5	3.5002	2.1251	1.0928	4.3811		1.8638	2.4673	4.1198	3.7400
H6	2.7604	2.1247	1.0948	3.8205	1.8638		3.0988	3.4822	2.4454
H7	2.2033	1.0959	2.1157	2.6810	2.4673	3.0988		2.5967	3.1108
H8	1.1048	2.1550	3.1960	2.0218	4.1198	3.4822	2.5967		1.7970
H9	1.1026	2.1587	2.6494	2.0387	3.7400	2.4454	3.1108	1.7970

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	123.906	C1	C2	H7	115.569
C2	C1	F4	110.054	C2	C1	H8	111.017
C2	C1	H9	111.445	C2	C3	H5	121.675
C2	C3	H6	121.468	C3	C2	H7	120.515
F4	C1	H8	106.863	F4	C1	H9	108.324
H5	C3	H6	116.856

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.261
2	C	-0.153
3	C	-0.009
4	F	-0.264
5	H	0.045
6	H	0.035
7	H	0.020
8	H	0.038
9	H	0.026

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

	x	y	z	Total
	1.385	0.713	0.798	1.750
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.656	0.158	-0.890
y	0.158	4.690	-0.550
z	-0.890	-0.550	3.555

<r²> (average value of r²) Å²

<r²>	89.764
(<r²>)^1/2	9.474

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

using model chemistry: TPSSh/cc-pVDZ

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: TPSSh/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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