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/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.110518
Energy at 298.15K
HF Energy	-217.110518
Nuclear repulsion energy	116.211501

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/aug-cc-pVDZ

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'	3282	3145	4.32	53.24	0.71	0.83
2	A'	3188	3055	4.73	183.03	0.12	0.21
3	A'	3175	3043	8.61	24.26	0.72	0.83
4	A'	3049	2922	33.78	191.39	0.09	0.17
5	A'	1737	1665	6.15	44.45	0.05	0.10
6	A'	1471	1409	5.25	12.79	0.51	0.67
7	A'	1439	1379	8.31	8.53	0.41	0.58
8	A'	1395	1337	8.97	3.15	0.65	0.79
9	A'	1310	1255	0.22	19.67	0.23	0.37
10	A'	1136	1088	60.78	1.53	0.75	0.85
11	A'	1008	966	36.47	4.69	0.65	0.79
12	A'	923	885	2.83	5.94	0.04	0.07
13	A'	607	582	6.88	1.64	0.68	0.81
14	A'	257	246	2.18	1.31	0.45	0.62
15	A"	3094	2965	18.88	86.14	0.75	0.86
16	A"	1253	1201	0.00	3.60	0.75	0.86
17	A"	1037	994	11.71	1.20	0.75	0.86
18	A"	1012	969	9.14	0.13	0.75	0.86
19	A"	966	926	46.32	2.43	0.75	0.86
20	A"	560	536	11.88	1.34	0.75	0.86
21	A"	176	169	3.22	0.87	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16036.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15367.8 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/aug-cc-pVDZ

A	B	C
0.57825	0.19871	0.15216

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.205	0.000
C2	0.000	0.949	0.000
C3	1.328	0.856	0.000
F4	-0.270	-1.421	0.000
H5	1.952	1.748	0.000
H6	1.826	-0.112	0.000
H7	-0.487	1.928	0.000
H8	-1.589	-0.186	0.891
H9	-1.589	-0.186	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4904	2.5063	1.3894	3.4918	2.7700	2.1812	1.1009	1.1009
C2	1.4904		1.3315	2.3861	2.1092	2.1122	1.0932	2.1462	2.1462
C3	2.5063	1.3315		2.7823	1.0883	1.0885	2.1084	3.2229	3.2229
F4	1.3894	2.3861	2.7823		3.8706	2.4717	3.3563	2.0146	2.0146
H5	3.4918	2.1092	1.0883	3.8706		1.8638	2.4463	4.1316	4.1316
H6	2.7700	2.1122	1.0885	2.4717	1.8638		3.0844	3.5299	3.5299
H7	2.1812	1.0932	2.1084	3.3563	2.4463	3.0844		2.5445	2.5445
H8	1.1009	2.1462	3.2229	2.0146	4.1316	3.5299	2.5445		1.7819
H9	1.1009	2.1462	3.2229	2.0146	4.1316	3.5299	2.5445	1.7819

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	125.196	C1	C2	H7	114.307
C2	C1	F4	111.855	C2	C1	H8	110.944
C2	C1	H9	110.944	C2	C3	H5	120.970
C2	C3	H6	121.244	C3	C2	H7	120.497
F4	C1	H8	107.428	F4	C1	H9	107.428
H5	C3	H6	117.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.877
2	C	0.681
3	C	0.360
4	F	-0.452
5	H	-0.365
6	H	-0.390
7	H	-0.481
8	H	-0.115
9	H	-0.115

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

	x	y	z	Total
	-0.915	1.535	0.000	1.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.225	-0.309	0.000
y	-0.309	-25.568	0.000
z	0.000	0.000	-25.351

Traceless
	x	y	z
x	4.234	-0.309	0.000
y	-0.309	-2.280	0.000
z	0.000	0.000	-1.954

Polar
3z²-r²	-3.907
x²-y²	4.343
xy	-0.309
xz	0.000
yz	0.000

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

	x	y	z
x	7.543	0.354	0.000
y	0.354	5.701	0.000
z	0.000	0.000	4.735

<r²> (average value of r²) Å²

<r²>	80.700
(<r²>)^1/2	8.983

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.110321
Energy at 298.15K
HF Energy	-217.110321
Nuclear repulsion energy	113.945957

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/aug-cc-pVDZ

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	3264	3128	9.76	61.83	0.60	0.75
2	A	3193	3060	6.02	112.63	0.22	0.36
3	A	3165	3033	8.02	84.45	0.09	0.17
4	A	3129	2998	17.39	66.11	0.71	0.83
5	A	3065	2937	30.12	140.77	0.07	0.14
6	A	1733	1661	0.48	45.83	0.07	0.13
7	A	1481	1419	5.90	3.46	0.58	0.73
8	A	1450	1389	16.64	9.98	0.53	0.69
9	A	1368	1311	11.92	4.61	0.21	0.35
10	A	1312	1257	0.09	14.17	0.31	0.47
11	A	1254	1201	4.46	6.83	0.68	0.81
12	A	1181	1132	2.84	1.13	0.40	0.57
13	A	1043	1000	115.97	5.38	0.60	0.75
14	A	1024	981	36.71	2.52	0.67	0.80
15	A	988	947	3.79	2.46	0.14	0.25
16	A	979	938	53.04	2.21	0.41	0.58
17	A	926	888	2.25	3.08	0.13	0.23
18	A	658	631	7.95	1.57	0.29	0.44
19	A	433	415	2.43	3.55	0.32	0.48
20	A	331	317	7.61	1.23	0.73	0.85
21	A	115	110	0.99	2.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16045.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15376.0 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/aug-cc-pVDZ

A	B	C
0.92165	0.14179	0.13756

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.429	0.326
C2	0.644	-0.378	0.250
C3	1.800	0.093	-0.219
F4	-1.642	-0.225	-0.352
H5	2.702	-0.517	-0.228
H6	1.887	1.109	-0.604
H7	0.576	-1.401	0.625
H8	-0.942	0.553	1.365
H9	-0.478	1.418	-0.135

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4897	2.4893	1.4011	3.4848	2.7459	2.1993	1.0997	1.0978
C2	1.4897		1.3328	2.3696	2.1172	2.1178	1.0923	2.1512	2.1523
C3	2.4893	1.3328		3.4600	1.0890	1.0909	2.1075	3.2002	2.6373
F4	1.4011	2.3696	3.4600		4.3564	3.7821	2.6941	2.0109	2.0251
H5	3.4848	2.1172	1.0890	4.3564		1.8581	2.4553	4.1190	3.7244
H6	2.7459	2.1178	1.0909	3.7821	1.8581		3.0875	3.4920	2.4314
H7	2.1993	1.0923	2.1075	2.6941	2.4553	3.0875		2.5831	3.1042
H8	1.0997	2.1512	3.2002	2.0109	4.1190	3.4920	2.5831		1.7929
H9	1.0978	2.1523	2.6373	2.0251	3.7244	2.4314	3.1042	1.7929

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	123.664	C1	C2	H7	115.961
C2	C1	F4	110.072	C2	C1	H8	111.467
C2	C1	H9	111.676	C2	C3	H5	121.579
C2	C3	H6	121.480	C3	C2	H7	120.364
F4	C1	H8	106.422	F4	C1	H9	107.649
H5	C3	H6	116.939

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.762
2	C	0.918
3	C	0.413
4	F	-0.465
5	H	-0.349
6	H	-0.391
7	H	-0.460
8	H	-0.150
9	H	-0.278

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

	x	y	z	Total
	1.568	0.761	0.887	1.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.874	-1.218	-2.093
y	-1.218	-22.579	-1.072
z	-2.093	-1.072	-24.962

Traceless
	x	y	z
x	-2.103	-1.218	-2.093
y	-1.218	2.839	-1.072
z	-2.093	-1.072	-0.735

Polar
3z²-r²	-1.470
x²-y²	-3.295
xy	-1.218
xz	-2.093
yz	-1.072

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

	x	y	z
x	7.549	0.252	-0.618
y	0.252	5.487	-0.209
z	-0.618	-0.209	5.068

<r²> (average value of r²) Å²

<r²>	89.362
(<r²>)^1/2	9.453

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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