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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-217.083456
Energy at 298.15K
HF Energy	-217.083456
Nuclear repulsion energy	116.789316

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 mPW1PW91/6-31G**

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'	3293	3134	5.61	52.83	0.72	0.84
2	A'	3203	3047	4.68	148.09	0.12	0.22
3	A'	3186	3032	9.97	32.19	0.67	0.81
4	A'	3041	2894	42.12	162.80	0.11	0.20
5	A'	1756	1671	3.76	17.40	0.15	0.26
6	A'	1518	1444	3.34	18.20	0.61	0.76
7	A'	1456	1385	9.60	15.72	0.51	0.67
8	A'	1432	1362	12.60	8.13	0.74	0.85
9	A'	1323	1259	0.32	18.09	0.39	0.56
10	A'	1164	1108	54.46	2.12	0.75	0.86
11	A'	1027	977	28.62	5.09	0.74	0.85
12	A'	930	885	0.90	4.07	0.15	0.27
13	A'	614	584	4.57	1.53	0.72	0.84
14	A'	268	255	2.34	0.97	0.54	0.70
15	A"	3080	2931	39.27	100.09	0.75	0.86
16	A"	1273	1211	0.01	10.90	0.75	0.86
17	A"	1056	1004	11.07	0.70	0.75	0.86
18	A"	1034	984	10.18	0.00	0.75	0.86
19	A"	958	912	42.52	0.48	0.75	0.86
20	A"	565	538	9.13	11.47	0.75	0.86
21	A"	182	173	2.88	5.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16178.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 15394.2 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 mPW1PW91/6-31G**

A	B	C
0.57800	0.20249	0.15429

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.205	0.000
C2	0.000	0.953	0.000
C3	1.323	0.836	0.000
F4	-0.266	-1.407	0.000
H5	1.967	1.708	0.000
H6	1.793	-0.140	0.000
H7	-0.474	1.933	0.000
H8	-1.591	-0.173	0.885
H9	-1.591	-0.173	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4924	2.4918	1.3784	3.4806	2.7349	2.1879	1.0980	1.0980
C2	1.4924		1.3279	2.3748	2.1066	2.1000	1.0882	2.1406	2.1406
C3	2.4918	1.3279		2.7485	1.0836	1.0836	2.1052	3.2077	3.2077
F4	1.3784	2.3748	2.7485		3.8319	2.4173	3.3457	2.0146	2.0146
H5	3.4806	2.1066	1.0836	3.8319		1.8559	2.4516	4.1202	4.1202
H6	2.7349	2.1000	1.0836	2.4173	1.8559		3.0720	3.4974	3.4974
H7	2.1879	1.0882	2.1052	3.3457	2.4516	3.0720		2.5424	2.5424
H8	1.0980	2.1406	3.2077	2.0146	4.1202	3.4974	2.5424		1.7697
H9	1.0980	2.1406	3.2077	2.0146	4.1202	3.4974	2.5424	1.7697

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	124.044	C1	C2	H7	115.055
C2	C1	F4	111.569	C2	C1	H8	110.528
C2	C1	H9	110.528	C2	C3	H5	121.416
C2	C3	H6	120.772	C3	C2	H7	120.901
F4	C1	H8	108.347	F4	C1	H9	108.347
H5	C3	H6	117.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.075
2	C	-0.139
3	C	-0.283
4	F	-0.318
5	H	0.131
6	H	0.146
7	H	0.128
8	H	0.130
9	H	0.130

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

	x	y	z	Total
	-0.845	1.364	0.000	1.604
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.698	-0.353	0.000
y	-0.353	-24.474	0.000
z	0.000	0.000	-24.638

Traceless
	x	y	z
x	3.859	-0.353	0.000
y	-0.353	-1.806	0.000
z	0.000	0.000	-2.052

Polar
3z²-r²	-4.105
x²-y²	3.777
xy	-0.353
xz	0.000
yz	0.000

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

	x	y	z
x	6.606	0.264	0.000
y	0.264	4.580	0.000
z	0.000	0.000	2.930

<r²> (average value of r²) Å²

<r²>	79.354
(<r²>)^1/2	8.908

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-217.082035
Energy at 298.15K
HF Energy	-217.082035
Nuclear repulsion energy	114.302061

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 mPW1PW91/6-31G**

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	3273	3114	11.71	62.19	0.61	0.76
2	A	3200	3045	6.18	114.34	0.24	0.39
3	A	3179	3025	9.22	58.81	0.11	0.21
4	A	3110	2959	33.07	66.56	0.71	0.83
5	A	3052	2904	40.21	123.84	0.12	0.21
6	A	1755	1670	0.48	17.13	0.15	0.26
7	A	1521	1447	0.95	10.20	0.67	0.80
8	A	1476	1405	21.99	11.50	0.55	0.71
9	A	1409	1341	17.43	5.88	0.64	0.78
10	A	1322	1258	0.09	14.38	0.47	0.64
11	A	1277	1215	3.45	14.43	0.73	0.84
12	A	1192	1134	1.79	1.91	0.70	0.82
13	A	1101	1048	107.84	5.55	0.54	0.70
14	A	1044	993	23.13	0.99	0.72	0.83
15	A	1001	952	2.02	1.28	0.20	0.34
16	A	969	922	45.87	0.51	0.45	0.62
17	A	936	891	2.73	2.47	0.20	0.33
18	A	654	623	6.98	6.86	0.69	0.82
19	A	441	420	2.43	4.72	0.52	0.69
20	A	322	307	5.99	3.88	0.75	0.86
21	A	115	109	1.00	6.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16174.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 15389.7 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 mPW1PW91/6-31G**

A	B	C
0.96845	0.14169	0.13620

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.442	0.288
C2	0.640	-0.377	0.228
C3	1.811	0.083	-0.199
F4	-1.654	-0.233	-0.316
H5	2.704	-0.532	-0.190
H6	1.922	1.098	-0.571
H7	0.547	-1.398	0.591
H8	-0.893	0.633	1.330
H9	-0.468	1.405	-0.214

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4915	2.4911	1.3855	3.4824	2.7488	2.1919	1.0973	1.0951
C2	1.4915		1.3290	2.3620	2.1114	2.1113	1.0876	2.1407	2.1444
C3	2.4911	1.3290		3.4815	1.0842	1.0863	2.1016	3.1546	2.6345
F4	1.3855	2.3620	3.4815		4.3698	3.8242	2.6502	2.0093	2.0251
H5	3.4824	2.1114	1.0842	4.3698		1.8476	2.4517	4.0745	3.7164
H6	2.7488	2.1113	1.0863	3.8242	1.8476		3.0774	3.4281	2.4356
H7	2.1919	1.0876	2.1016	2.6502	2.4517	3.0774		2.5969	3.0879
H8	1.0973	2.1407	3.1546	2.0093	4.0745	3.4281	2.5969		1.7777
H9	1.0951	2.1444	2.6345	2.0251	3.7164	2.4356	3.0879	1.7777

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	123.962	C1	C2	H7	115.501
C2	C1	F4	110.308	C2	C1	H8	110.643
C2	C1	H9	111.066	C2	C3	H5	121.745
C2	C3	H6	121.562	C3	C2	H7	120.514
F4	C1	H8	107.485	F4	C1	H9	108.882
H5	C3	H6	116.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.065
2	C	-0.104
3	C	-0.292
4	F	-0.325
5	H	0.139
6	H	0.131
7	H	0.140
8	H	0.126
9	H	0.121

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

	x	y	z	Total
	1.383	0.701	0.768	1.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.909	-0.994	-1.552
y	-0.994	-21.912	-0.875
z	-1.552	-0.875	-24.227

Traceless
	x	y	z
x	-1.840	-0.994	-1.552
y	-0.994	2.656	-0.875
z	-1.552	-0.875	-0.816

Polar
3z²-r²	-1.633
x²-y²	-2.997
xy	-0.994
xz	-1.552
yz	-0.875

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

	x	y	z
x	6.349	0.179	-0.860
y	0.179	4.476	-0.543
z	-0.860	-0.543	3.311

<r²> (average value of r²) Å²

<r²>	88.914
(<r²>)^1/2	9.429

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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