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 B1B95/TZVP

	hartrees
Energy at 0K	-217.128252
Energy at 298.15K
HF Energy	-217.128252
Nuclear repulsion energy	116.979812

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 B1B95/TZVP

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'	3272	3131	3.92	52.61	0.71	0.83
2	A'	3184	3047	4.20	174.03	0.14	0.24
3	A'	3171	3035	8.48	27.64	0.72	0.84
4	A'	3047	2916	33.43	185.45	0.11	0.20
5	A'	1741	1666	5.25	29.37	0.09	0.16
6	A'	1499	1434	6.39	13.87	0.61	0.76
7	A'	1451	1388	6.39	11.89	0.46	0.63
8	A'	1419	1358	12.16	9.12	0.72	0.84
9	A'	1322	1265	0.20	17.55	0.28	0.44
10	A'	1146	1096	57.27	2.09	0.75	0.85
11	A'	1020	976	42.48	5.20	0.71	0.83
12	A'	922	882	1.75	4.11	0.08	0.15
13	A'	618	591	6.32	1.89	0.74	0.85
14	A'	264	253	2.41	1.30	0.55	0.71
15	A"	3085	2952	24.15	91.68	0.75	0.86
16	A"	1272	1217	0.05	8.87	0.75	0.86
17	A"	1048	1003	14.88	1.30	0.75	0.86
18	A"	1025	981	8.01	0.03	0.75	0.86
19	A"	966	925	52.04	1.12	0.75	0.86
20	A"	563	539	11.86	5.07	0.75	0.86
21	A"	176	168	3.46	2.41	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16104.6 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15410.5 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 B1B95/TZVP

A	B	C
0.58390	0.20188	0.15434

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.206	0.000
C2	0.000	0.948	0.000
C3	1.317	0.847	0.000
F4	-0.265	-1.411	0.000
H5	1.945	1.726	0.000
H6	1.802	-0.119	0.000
H7	-0.482	1.920	0.000
H8	-1.580	-0.181	0.884
H9	-1.580	-0.181	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4865	2.4881	1.3800	3.4696	2.7411	2.1741	1.0931	1.0931
C2	1.4865		1.3212	2.3740	2.0946	2.0947	1.0848	2.1334	2.1334
C3	2.4881	1.3212		2.7571	1.0802	1.0807	2.0949	3.1984	3.1984
F4	1.3800	2.3740	2.7571		3.8373	2.4381	3.3382	2.0057	2.0057
H5	3.4696	2.0946	1.0802	3.8373		1.8504	2.4343	4.1036	4.1036
H6	2.7411	2.0947	1.0807	2.4381	1.8504		3.0619	3.4963	3.4963
H7	2.1741	1.0848	2.0949	3.3382	2.4343	3.0619		2.5301	2.5301
H8	1.0931	2.1334	3.1984	2.0057	4.1036	3.4963	2.5301		1.7682
H9	1.0931	2.1334	3.1984	2.0057	4.1036	3.4963	2.5301	1.7682

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	124.685	C1	C2	H7	114.553
C2	C1	F4	111.768	C2	C1	H8	110.663
C2	C1	H9	110.663	C2	C3	H5	121.112
C2	C3	H6	121.079	C3	C2	H7	120.763
F4	C1	H8	107.821	F4	C1	H9	107.821
H5	C3	H6	117.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.010
2	C	-0.133
3	C	-0.262
4	F	-0.244
5	H	0.119
6	H	0.142
7	H	0.135
8	H	0.116
9	H	0.116

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

	x	y	z	Total
	-0.938	1.595	0.000	1.851
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.104	-0.301	0.000
y	-0.301	-25.465	0.000
z	0.000	0.000	-25.216

Traceless
	x	y	z
x	4.237	-0.301	0.000
y	-0.301	-2.304	0.000
z	0.000	0.000	-1.932

Polar
3z²-r²	-3.865
x²-y²	4.361
xy	-0.301
xz	0.000
yz	0.000

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

	x	y	z
x	7.129	0.269	0.000
y	0.269	4.955	0.000
z	0.000	0.000	3.886

<r²> (average value of r²) Å²

<r²>	79.690
(<r²>)^1/2	8.927

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-217.127623
Energy at 298.15K
HF Energy	-217.127623
Nuclear repulsion energy	114.631404

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 B1B95/TZVP

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	3254	3114	10.12	62.25	0.59	0.74
2	A	3185	3048	6.10	114.37	0.24	0.39
3	A	3162	3026	8.13	77.85	0.13	0.23
4	A	3116	2982	22.40	71.85	0.71	0.83
5	A	3060	2928	32.62	137.77	0.09	0.16
6	A	1739	1664	0.46	29.75	0.10	0.18
7	A	1504	1439	3.07	6.31	0.66	0.79
8	A	1466	1402	21.88	9.80	0.56	0.72
9	A	1401	1340	13.64	5.42	0.48	0.65
10	A	1321	1264	0.08	13.87	0.36	0.53
11	A	1277	1222	3.57	11.67	0.69	0.81
12	A	1187	1136	2.49	1.29	0.72	0.84
13	A	1061	1015	127.95	5.60	0.57	0.72
14	A	1040	995	27.71	1.75	0.69	0.81
15	A	993	950	2.56	1.56	0.12	0.22
16	A	979	937	58.37	0.94	0.46	0.63
17	A	933	893	3.01	2.29	0.14	0.25
18	A	664	635	7.76	3.01	0.60	0.75
19	A	435	416	2.59	3.99	0.48	0.65
20	A	330	315	6.90	2.31	0.75	0.86
21	A	116	111	1.11	4.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16110.7 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15416.4 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 B1B95/TZVP

A	B	C
0.94316	0.14306	0.13861

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

Geometric Data calculated at B1B95/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.602	0.425	0.318
C2	0.644	-0.379	0.242
C3	1.792	0.093	-0.214
F4	-1.639	-0.222	-0.343
H5	2.690	-0.509	-0.225
H6	1.878	1.105	-0.590
H7	0.571	-1.397	0.607
H8	-0.921	0.557	1.354
H9	-0.467	1.405	-0.140

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4853	2.4750	1.3899	3.4647	2.7268	2.1871	1.0921	1.0902
C2	1.4853		1.3223	2.3624	2.1022	2.1014	1.0840	2.1364	2.1365
C3	2.4750	1.3223		3.4480	1.0808	1.0830	2.0937	3.1682	2.6135
F4	1.3899	2.3624	3.4480		4.3400	3.7669	2.6782	2.0008	2.0156
H5	3.4647	2.1022	1.0808	4.3400		1.8431	2.4428	4.0830	3.6926
H6	2.7268	2.1014	1.0830	3.7669	1.8431		3.0658	3.4518	2.4061
H7	2.1871	1.0840	2.0937	2.6782	2.4428	3.0658		2.5706	3.0808
H8	1.0921	2.1364	3.1682	2.0008	4.0830	3.4518	2.5706		1.7775
H9	1.0902	2.1365	2.6135	2.0156	3.6926	2.4061	3.0808	1.7775

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	123.555	C1	C2	H7	115.813
C2	C1	F4	110.455	C2	C1	H8	111.056
C2	C1	H9	111.174	C2	C3	H5	121.722
C2	C3	H6	121.463	C3	C2	H7	120.622
F4	C1	H8	106.825	F4	C1	H9	108.110
H5	C3	H6	116.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.018
2	C	-0.083
3	C	-0.277
4	F	-0.242
5	H	0.124
6	H	0.126
7	H	0.148
8	H	0.110
9	H	0.110

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

	x	y	z	Total
	1.601	0.783	0.911	2.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.868	-1.223	-2.011
y	-1.223	-22.424	-1.026
z	-2.011	-1.026	-24.835

Traceless
	x	y	z
x	-2.238	-1.223	-2.011
y	-1.223	2.927	-1.026
z	-2.011	-1.026	-0.689

Polar
3z²-r²	-1.378
x²-y²	-3.444
xy	-1.223
xz	-2.011
yz	-1.026

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

	x	y	z
x	6.912	0.290	-0.771
y	0.290	4.905	-0.381
z	-0.771	-0.381	4.243

<r²> (average value of r²) Å²

<r²>	88.568
(<r²>)^1/2	9.411

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

using model chemistry: B1B95/TZVP

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: B1B95/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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