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/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.228793
Energy at 298.15K
HF Energy	-217.228793
Nuclear repulsion energy	116.274611

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/daug-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	3230	6.03	55.29	0.71	0.83
2	A'	3147	3147	4.23	169.19	0.09	0.17
3	A'	3130	3130	12.54	48.44	0.49	0.66
4	A'	3009	3009	36.22	195.33	0.09	0.17
5	A'	1708	1708	6.14	38.54	0.04	0.08
6	A'	1497	1497	3.48	13.68	0.49	0.66
7	A'	1455	1455	4.56	11.06	0.32	0.48
8	A'	1405	1405	11.79	2.97	0.75	0.86
9	A'	1318	1318	0.23	20.42	0.21	0.35
10	A'	1119	1119	49.06	1.49	0.62	0.77
11	A'	1000	1000	47.20	4.83	0.66	0.80
12	A'	903	903	2.51	6.09	0.04	0.07
13	A'	602	602	6.93	1.59	0.67	0.81
14	A'	253	253	2.19	1.31	0.41	0.58
15	A"	3042	3042	22.32	91.12	0.75	0.86
16	A"	1256	1256	0.01	3.72	0.75	0.86
17	A"	1041	1041	14.16	0.85	0.75	0.86
18	A"	1022	1022	8.74	0.13	0.75	0.86
19	A"	960	960	41.68	2.34	0.75	0.86
20	A"	555	555	11.30	1.31	0.75	0.86
21	A"	174	174	2.93	0.97	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15912.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15912.4 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/daug-cc-pVTZ

A	B	C
0.57832	0.19883	0.15221

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

Geometric Data calculated at TPSSh/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.205	0.000
C2	0.000	0.952	0.000
C3	1.324	0.858	0.000
F4	-0.266	-1.423	0.000
H5	1.947	1.743	0.000
H6	1.820	-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		1.4933	2.5043	1.3938	3.4860	2.7651	2.1786	1.0956	1.0956
C2	1.4933		1.3273	2.3903	2.1016	2.1043	1.0874	2.1461	2.1461
C3	2.5043	1.3273		2.7806	1.0826	1.0827	2.1012	3.2171	3.2171
F4	1.3938	2.3903	2.7806		3.8632	2.4677	3.3554	2.0124	2.0124
H5	3.4860	2.1016	1.0826	3.8632		1.8522	2.4400	4.1234	4.1234
H6	2.7651	2.1043	1.0827	2.4677	1.8522		3.0718	3.5199	3.5199
H7	2.1786	1.0874	2.1012	3.3554	2.4400	3.0718		2.5433	2.5433
H8	1.0956	2.1461	3.2171	2.0124	4.1234	3.5199	2.5433		1.7755
H9	1.0956	2.1461	3.2171	2.0124	4.1234	3.5199	2.5433	1.7755

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	125.115	C1	C2	H7	114.255
C2	C1	F4	111.731	C2	C1	H8	111.059
C2	C1	H9	111.059	C2	C3	H5	121.067
C2	C3	H6	121.327	C3	C2	H7	120.630
F4	C1	H8	107.275	F4	C1	H9	107.275
H5	C3	H6	117.606

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.328
2	C	-0.367
3	C	-0.909
4	F	-1.013
5	H	0.175
6	H	0.231
7	H	0.177
8	H	0.189
9	H	0.189

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

	x	y	z	Total
	-0.897	1.506	0.000	1.753
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	7.591	0.382	0.000
y	0.382	5.839	0.000
z	0.000	0.000	4.787

<r²> (average value of r²) Å²

<r²>	80.632
(<r²>)^1/2	8.980

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/daug-cc-pVTZ

	hartrees
Energy at 0K	-217.228798
Energy at 298.15K
HF Energy	-217.228798
Nuclear repulsion energy	114.019757

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/daug-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	3213	12.51	66.29	0.57	0.73
2	A	3147	3147	6.47	121.96	0.22	0.36
3	A	3126	3126	10.51	82.29	0.09	0.17
4	A	3080	3080	20.15	68.57	0.69	0.81
5	A	3027	3027	32.44	144.36	0.08	0.15
6	A	1703	1703	0.59	40.81	0.06	0.12
7	A	1508	1508	3.51	3.95	0.60	0.75
8	A	1465	1465	12.72	11.91	0.42	0.59
9	A	1382	1382	14.12	3.83	0.24	0.39
10	A	1320	1320	0.09	15.51	0.29	0.44
11	A	1258	1258	4.18	7.56	0.64	0.78
12	A	1179	1179	2.53	1.00	0.57	0.73
13	A	1033	1033	12.10	0.61	0.74	0.85
14	A	1009	1009	139.97	7.86	0.56	0.72
15	A	983	983	4.86	2.01	0.10	0.19
16	A	973	973	49.53	2.02	0.56	0.72
17	A	924	924	4.32	4.05	0.12	0.21
18	A	657	657	7.15	1.75	0.26	0.41
19	A	423	423	2.44	3.63	0.31	0.47
20	A	322	322	7.63	1.28	0.72	0.84
21	A	115	115	0.97	2.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15923.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15923.1 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/daug-cc-pVTZ

A	B	C
0.91423	0.14205	0.13807

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

Geometric Data calculated at TPSSh/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.429	0.332
C2	0.648	-0.378	0.256
C3	1.794	0.093	-0.224
F4	-1.641	-0.225	-0.357
H5	2.696	-0.507	-0.239
H6	1.872	1.103	-0.613
H7	0.584	-1.394	0.636
H8	-0.947	0.545	1.364
H9	-0.476	1.413	-0.123

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4912	2.4839	1.4072	3.4764	2.7339	2.1963	1.0940	1.0920
C2	1.4912		1.3288	2.3748	2.1104	2.1087	1.0862	2.1509	2.1489
C3	2.4839	1.3288		3.4524	1.0832	1.0852	2.1012	3.2005	2.6282
F4	1.4072	2.3748	3.4524		4.3474	3.7641	2.7022	2.0091	2.0239
H5	3.4764	2.1104	1.0832	4.3474		1.8472	2.4517	4.1169	3.7098
H6	2.7339	2.1087	1.0852	3.7641	1.8472		3.0746	3.4888	2.4185
H7	2.1963	1.0862	2.1012	2.7022	2.4517	3.0746		2.5753	3.0951
H8	1.0940	2.1509	3.2005	2.0091	4.1169	3.4888	2.5753		1.7860
H9	1.0920	2.1489	2.6282	2.0239	3.7098	2.4185	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	123.383	C1	C2	H7	116.008
C2	C1	F4	110.006	C2	C1	H8	111.689
C2	C1	H9	111.649	C2	C3	H5	121.744
C2	C3	H6	121.424	C3	C2	H7	120.602
F4	C1	H8	106.210	F4	C1	H9	107.488
H5	C3	H6	116.830

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.211
2	C	-0.240
3	C	-1.206
4	F	-0.829
5	H	0.183
6	H	0.325
7	H	0.217
8	H	0.170
9	H	0.169

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

	x	y	z	Total
	1.559	0.744	0.879	1.938
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	7.647	0.213	-0.627
y	0.213	5.581	-0.223
z	-0.627	-0.223	5.137

<r²> (average value of r²) Å²

<r²>	89.174
(<r²>)^1/2	9.443

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

using model chemistry: TPSSh/daug-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/daug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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