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 HF/cc-pVQZ

	hartrees
Energy at 0K	-216.019952
Energy at 298.15K
HF Energy	-216.019952
Nuclear repulsion energy	117.517330

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 HF/cc-pVQZ

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'	3379	3070	7.50	49.68	0.72	0.84
2	A'	3301	2999	6.38	158.46	0.12	0.22
3	A'	3284	2983	14.34	30.08	0.72	0.84
4	A'	3178	2887	43.99	162.52	0.10	0.18
5	A'	1852	1682	5.40	44.58	0.11	0.20
6	A'	1630	1480	1.70	9.80	0.57	0.72
7	A'	1571	1427	12.24	8.01	0.49	0.66
8	A'	1552	1410	14.24	2.46	0.51	0.67
9	A'	1423	1292	0.50	26.23	0.24	0.39
10	A'	1237	1124	74.20	1.60	0.75	0.86
11	A'	1102	1001	42.22	5.15	0.67	0.80
12	A'	961	873	1.74	8.39	0.07	0.13
13	A'	658	598	10.31	1.80	0.70	0.82
14	A'	285	259	2.35	1.41	0.55	0.71
15	A"	3210	2916	34.02	77.39	0.75	0.86
16	A"	1386	1259	0.30	3.63	0.75	0.86
17	A"	1161	1055	14.43	2.82	0.75	0.86
18	A"	1109	1007	6.91	0.12	0.75	0.86
19	A"	1085	986	57.74	3.94	0.75	0.86
20	A"	616	559	10.85	2.85	0.75	0.86
21	A"	187	170	3.53	1.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17083.1 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 15518.3 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 HF/cc-pVQZ

A	B	C
0.59973	0.20056	0.15458

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.933	-0.226	0.000
C2	0.000	0.941	0.000
C3	1.310	0.868	0.000
F4	-0.263	-1.408	0.000
H5	1.912	1.756	0.000
H6	1.821	-0.075	0.000
H7	-0.490	1.900	0.000
H8	-1.568	-0.204	0.877
H9	-1.568	-0.204	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4945	2.4960	1.3589	3.4673	2.7585	2.1713	1.0834	1.0834
C2	1.4945		1.3124	2.3645	2.0781	2.0855	1.0765	2.1309	2.1309
C3	2.4960	1.3124		2.7674	1.0727	1.0721	2.0755	3.1945	3.1945
F4	1.3589	2.3645	2.7674		3.8400	2.4747	3.3159	1.9809	1.9809
H5	3.4673	2.0781	1.0727	3.8400		1.8331	2.4064	4.0891	4.0891
H6	2.7585	2.0855	1.0721	2.4747	1.8331		3.0400	3.5036	3.5036
H7	2.1713	1.0765	2.0755	3.3159	2.4064	3.0400		2.5210	2.5210
H8	1.0834	2.1309	3.1945	1.9809	4.0891	3.5036	2.5210		1.7550
H9	1.0834	2.1309	3.1945	1.9809	4.0891	3.5036	2.5210	1.7550

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	125.427	C1	C2	H7	114.260
C2	C1	F4	111.834	C2	C1	H8	110.482
C2	C1	H9	110.482	C2	C3	H5	120.886
C2	C3	H6	121.663	C3	C2	H7	120.314
F4	C1	H8	107.869	F4	C1	H9	107.869
H5	C3	H6	117.450

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.309
2	C	-0.222
3	C	-0.240
4	F	-0.336
5	H	0.133
6	H	0.136
7	H	0.146
8	H	0.037
9	H	0.037

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

	x	y	z	Total
	-0.934	1.576	0.000	1.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.017	-0.263	0.000
y	-0.263	-25.692	0.000
z	0.000	0.000	-25.338

Traceless
	x	y	z
x	4.499	-0.263	0.000
y	-0.263	-2.515	0.000
z	0.000	0.000	-1.984

Polar
3z²-r²	-3.967
x²-y²	4.676
xy	-0.263
xz	0.000
yz	0.000

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

	x	y	z
x	7.098	0.288	0.000
y	0.288	5.007	0.000
z	0.000	0.000	4.112

<r²> (average value of r²) Å²

<r²>	79.599
(<r²>)^1/2	8.922

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-216.019793
Energy at 298.15K
HF Energy	-216.019793
Nuclear repulsion energy	115.356630

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 HF/cc-pVQZ

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	3363	3055	15.01	57.94	0.58	0.73
2	A	3301	2999	6.95	113.76	0.25	0.40
3	A	3279	2979	13.89	65.28	0.13	0.22
4	A	3240	2943	24.88	57.79	0.68	0.81
5	A	3191	2899	40.64	122.52	0.09	0.17
6	A	1850	1681	0.63	45.13	0.12	0.21
7	A	1637	1487	2.61	3.14	0.70	0.83
8	A	1587	1442	28.39	7.65	0.62	0.76
9	A	1519	1380	17.00	5.19	0.19	0.31
10	A	1422	1291	0.13	20.92	0.27	0.42
11	A	1385	1258	5.40	8.37	0.64	0.78
12	A	1276	1159	3.90	1.66	0.66	0.80
13	A	1158	1052	166.25	5.37	0.68	0.81
14	A	1134	1030	5.24	3.25	0.74	0.85
15	A	1091	991	63.12	2.58	0.75	0.86
16	A	1063	966	9.41	2.09	0.09	0.16
17	A	997	906	4.55	4.15	0.11	0.20
18	A	712	646	7.95	2.69	0.38	0.55
19	A	469	426	2.31	3.72	0.36	0.53
20	A	364	330	8.23	1.55	0.75	0.85
21	A	125	114	1.30	4.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17080.8 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 15516.2 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 HF/cc-pVQZ

A	B	C
0.96177	0.14445	0.13961

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.613	0.428	0.307
C2	0.645	-0.375	0.238
C3	1.788	0.093	-0.207
F4	-1.626	-0.227	-0.335
H5	2.677	-0.508	-0.212
H6	1.880	1.097	-0.580
H7	0.574	-1.386	0.599
H8	-0.927	0.569	1.334
H9	-0.489	1.395	-0.159

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4942	2.4786	1.3666	3.4598	2.7300	2.1877	1.0825	1.0806
C2	1.4942		1.3135	2.3465	2.0856	2.0889	1.0757	2.1359	2.1390
C3	2.4786	1.3135		3.4316	1.0729	1.0746	2.0766	3.1580	2.6231
F4	1.3666	2.3465	3.4316		4.3137	3.7560	2.6558	1.9764	1.9888
H5	3.4598	2.0856	1.0729	4.3137		1.8289	2.4188	4.0666	3.6938
H6	2.7300	2.0889	1.0746	3.7560	1.8289		3.0433	3.4388	2.4246
H7	2.1877	1.0757	2.0766	2.6558	2.4188	3.0433		2.5721	3.0721
H8	1.0825	2.1359	3.1580	1.9764	4.0666	3.4388	2.5721		1.7618
H9	1.0806	2.1390	2.6231	1.9888	3.6938	2.4246	3.0721	1.7618

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	123.841	C1	C2	H7	115.748
C2	C1	F4	110.136	C2	C1	H8	110.970
C2	C1	H9	111.345	C2	C3	H5	121.518
C2	C3	H6	121.698	C3	C2	H7	120.403
F4	C1	H8	107.034	F4	C1	H9	108.149
H5	C3	H6	116.784

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.316
2	C	-0.203
3	C	-0.231
4	F	-0.341
5	H	0.137
6	H	0.106
7	H	0.160
8	H	0.020
9	H	0.035

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

	x	y	z	Total
	1.538	0.822	0.887	1.957
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.908	-1.214	-2.100
y	-1.214	-22.489	-1.100
z	-2.100	-1.100	-24.971

Traceless
	x	y	z
x	-2.178	-1.214	-2.100
y	-1.214	2.951	-1.100
z	-2.100	-1.100	-0.773

Polar
3z²-r²	-1.546
x²-y²	-3.420
xy	-1.214
xz	-2.100
yz	-1.100

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

	x	y	z
x	6.896	0.344	-0.709
y	0.344	4.932	-0.305
z	-0.709	-0.305	4.440

<r²> (average value of r²) Å²

<r²>	87.965
(<r²>)^1/2	9.379

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

using model chemistry: HF/cc-pVQZ

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: HF/cc-pVQZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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