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 TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.228488
Energy at 298.15K
HF Energy	-217.228488
Nuclear repulsion energy	116.279903

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/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'	3230	3118	6.08	55.39	0.71	0.83
2	A'	3147	3038	4.25	169.38	0.10	0.17
3	A'	3130	3021	12.55	48.42	0.50	0.66
4	A'	3009	2905	36.17	195.07	0.09	0.17
5	A'	1708	1649	6.10	38.24	0.04	0.08
6	A'	1497	1445	3.47	13.66	0.50	0.66
7	A'	1455	1404	4.56	11.00	0.32	0.49
8	A'	1405	1356	11.81	3.03	0.75	0.86
9	A'	1318	1272	0.23	20.31	0.21	0.35
10	A'	1119	1080	49.08	1.48	0.63	0.78
11	A'	1000	965	47.17	4.90	0.66	0.79
12	A'	903	872	2.55	6.07	0.04	0.07
13	A'	602	581	6.96	1.61	0.68	0.81
14	A'	253	245	2.20	1.30	0.42	0.59
15	A"	3042	2936	22.19	91.12	0.75	0.86
16	A"	1256	1212	0.01	3.72	0.75	0.86
17	A"	1041	1005	13.77	0.84	0.75	0.86
18	A"	1022	986	9.05	0.13	0.75	0.86
19	A"	960	927	41.92	2.35	0.75	0.86
20	A"	556	536	11.37	1.34	0.75	0.86
21	A"	174	168	2.92	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15913.5 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 15359.7 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 TPSSh/aug-cc-pVTZ

A	B	C
0.57813	0.19892	0.15225

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.205	0.000
C2	0.000	0.952	0.000
C3	1.324	0.857	0.000
F4	-0.266	-1.423	0.000
H5	1.948	1.742	0.000
H6	1.819	-0.105	0.000
H7	-0.486	1.925	0.000
H8	-1.585	-0.190	0.888
H9	-1.585	-0.190	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4932	2.5040	1.3939	3.4858	2.7644	2.1787	1.0956	1.0956
C2	1.4932		1.3273	2.3901	2.1017	2.1041	1.0874	2.1463	2.1463
C3	2.5040	1.3273		2.7798	1.0826	1.0827	2.1012	3.2170	3.2170
F4	1.3939	2.3901	2.7798		3.8624	2.4662	3.3553	2.0124	2.0124
H5	3.4858	2.1017	1.0826	3.8624		1.8522	2.4403	4.1236	4.1236
H6	2.7644	2.1041	1.0827	2.4662	1.8522		3.0717	3.5192	3.5192
H7	2.1787	1.0874	2.1012	3.3553	2.4403	3.0717		2.5438	2.5438
H8	1.0956	2.1463	3.2170	2.0124	4.1236	3.5192	2.5438		1.7756
H9	1.0956	2.1463	3.2170	2.0124	4.1236	3.5192	2.5438	1.7756

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	125.095	C1	C2	H7	114.267
C2	C1	F4	111.710	C2	C1	H8	111.078
C2	C1	H9	111.078	C2	C3	H5	121.079
C2	C3	H6	121.310	C3	C2	H7	120.638
F4	C1	H8	107.263	F4	C1	H9	107.263
H5	C3	H6	117.611

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.380
2	C	-0.149
3	C	-0.623
4	F	-0.420
5	H	0.287
6	H	0.078
7	H	0.135
8	H	0.157
9	H	0.157

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

	x	y	z	Total
	-0.899	1.509	0.000	1.756
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	7.586	0.377	0.000
y	0.377	5.824	0.000
z	0.000	0.000	4.769

<r²> (average value of r²) Å²

<r²>	80.617
(<r²>)^1/2	8.979

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-217.228493
Energy at 298.15K
HF Energy	-217.228493
Nuclear repulsion energy	114.018603

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/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	3213	3101	12.64	66.48	0.57	0.73
2	A	3147	3038	6.38	122.53	0.22	0.36
3	A	3127	3018	10.55	82.02	0.09	0.17
4	A	3080	2973	20.10	68.66	0.69	0.81
5	A	3027	2922	32.33	144.21	0.08	0.15
6	A	1704	1644	0.59	40.57	0.06	0.12
7	A	1509	1456	3.53	3.98	0.60	0.75
8	A	1466	1415	12.68	11.97	0.42	0.59
9	A	1382	1334	14.15	3.78	0.25	0.39
10	A	1320	1274	0.10	15.50	0.29	0.45
11	A	1258	1214	4.17	7.56	0.64	0.78
12	A	1179	1138	2.53	1.00	0.57	0.72
13	A	1032	996	11.84	0.59	0.74	0.85
14	A	1009	974	140.28	7.93	0.57	0.72
15	A	983	949	5.00	1.98	0.11	0.20
16	A	973	940	49.54	2.07	0.55	0.71
17	A	924	892	4.30	4.02	0.12	0.21
18	A	657	634	7.20	1.75	0.26	0.41
19	A	423	408	2.48	3.63	0.31	0.48
20	A	322	311	7.62	1.29	0.72	0.84
21	A	116	112	0.97	2.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15924.4 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 15370.2 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/aug-cc-pVTZ

A	B	C
0.91494	0.14203	0.13803

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.430	0.332
C2	0.648	-0.378	0.256
C3	1.795	0.093	-0.224
F4	-1.641	-0.225	-0.356
H5	2.696	-0.507	-0.238
H6	1.873	1.103	-0.613
H7	0.583	-1.393	0.636
H8	-0.947	0.546	1.364
H9	-0.476	1.413	-0.125

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4911	2.4840	1.4072	3.4765	2.7341	2.1961	1.0940	1.0921
C2	1.4911		1.3287	2.3746	2.1104	2.1088	1.0862	2.1508	2.1491
C3	2.4840	1.3287		3.4530	1.0832	1.0852	2.1012	3.2000	2.6288
F4	1.4072	2.3746	3.4530		4.3480	3.7653	2.7014	2.0091	2.0239
H5	3.4765	2.1104	1.0832	4.3480		1.8471	2.4519	4.1164	3.7104
H6	2.7341	2.1088	1.0852	3.7653	1.8471		3.0746	3.4883	2.4193
H7	2.1961	1.0862	2.1012	2.7014	2.4519	3.0746		2.5753	3.0951
H8	1.0940	2.1508	3.2000	2.0091	4.1164	3.4883	2.5753		1.7860
H9	1.0921	2.1491	2.6288	2.0239	3.7104	2.4193	3.0951	1.7860

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	123.395	C1	C2	H7	115.991
C2	C1	F4	109.997	C2	C1	H8	111.687
C2	C1	H9	111.668	C2	C3	H5	121.751
C2	C3	H6	121.429	C3	C2	H7	120.606
F4	C1	H8	106.208	F4	C1	H9	107.480
H5	C3	H6	116.818

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.293
2	C	-0.143
3	C	-0.586
4	F	-0.435
5	H	0.243
6	H	0.135
7	H	0.214
8	H	0.142
9	H	0.137

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

	x	y	z	Total
	1.562	0.746	0.879	1.941
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	7.642	0.219	-0.626
y	0.219	5.567	-0.222
z	-0.626	-0.222	5.123

<r²> (average value of r²) Å²

<r²>	89.186
(<r²>)^1/2	9.444

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

using model chemistry: TPSSh/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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