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(2df,p)

	hartrees
Energy at 0K	-217.092831
Energy at 298.15K
HF Energy	-217.092831
Nuclear repulsion energy	117.103702

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(2df,p)

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'	3280	3132	4.62	49.48	0.71	0.83
2	A'	3194	3049	4.58	147.57	0.13	0.23
3	A'	3179	3035	8.38	27.10	0.74	0.85
4	A'	3023	2886	40.25	153.66	0.11	0.19
5	A'	1744	1665	4.41	18.16	0.13	0.23
6	A'	1504	1436	4.79	14.98	0.57	0.73
7	A'	1446	1381	9.64	15.48	0.50	0.67
8	A'	1426	1361	10.62	6.27	0.74	0.85
9	A'	1316	1256	0.20	16.68	0.37	0.54
10	A'	1169	1116	57.00	1.77	0.73	0.84
11	A'	1022	975	24.04	4.62	0.72	0.84
12	A'	926	884	0.49	4.23	0.11	0.21
13	A'	613	585	4.54	1.36	0.71	0.83
14	A'	267	255	1.77	0.96	0.50	0.67
15	A"	3058	2920	34.50	92.33	0.75	0.86
16	A"	1275	1218	0.07	8.35	0.75	0.86
17	A"	1054	1006	12.16	0.52	0.75	0.86
18	A"	1035	988	4.87	0.01	0.75	0.86
19	A"	962	918	37.03	0.43	0.75	0.86
20	A"	565	539	7.90	7.92	0.75	0.86
21	A"	188	179	2.31	4.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16122.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 15392.3 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.58338	0.20302	0.15497

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.210	0.000
C2	0.000	0.950	0.000
C3	1.320	0.838	0.000
F4	-0.267	-1.402	0.000
H5	1.963	1.709	0.000
H6	1.796	-0.135	0.000
H7	-0.481	1.925	0.000
H8	-1.589	-0.176	0.884
H9	-1.589	-0.176	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4914	2.4883	1.3670	3.4777	2.7334	2.1836	1.0989	1.0989
C2	1.4914		1.3247	2.3670	2.1048	2.0982	1.0874	2.1389	2.1389
C3	2.4883	1.3247		2.7447	1.0830	1.0832	2.1041	3.2049	3.2049
F4	1.3670	2.3670	2.7447		3.8276	2.4200	3.3339	2.0078	2.0078
H5	3.4777	2.1048	1.0830	3.8276		1.8521	2.4542	4.1175	4.1175
H6	2.7334	2.0982	1.0832	2.4200	1.8521		3.0709	3.4982	3.4982
H7	2.1836	1.0874	2.1041	3.3339	2.4542	3.0709		2.5346	2.5346
H8	1.0989	2.1389	3.2049	2.0078	4.1175	3.4982	2.5346		1.7675
H9	1.0989	2.1389	3.2049	2.0078	4.1175	3.4982	2.5346	1.7675

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	124.047	C1	C2	H7	114.813
C2	C1	F4	111.733	C2	C1	H8	110.406
C2	C1	H9	110.406	C2	C3	H5	121.577
C2	C3	H6	120.907	C3	C2	H7	121.140
F4	C1	H8	108.539	F4	C1	H9	108.539
H5	C3	H6	117.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.106
2	C	-0.073
3	C	-0.358
4	F	-0.162
5	H	0.144
6	H	0.156
7	H	0.130
8	H	0.135
9	H	0.135

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

	x	y	z	Total
	-0.821	1.286	0.000	1.526
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.852	-0.303	0.000
y	-0.303	-24.429	0.000
z	0.000	0.000	-24.481

Traceless
	x	y	z
x	3.604	-0.303	0.000
y	-0.303	-1.763	0.000
z	0.000	0.000	-1.841

Polar
3z²-r²	-3.682
x²-y²	3.578
xy	-0.303
xz	0.000
yz	0.000

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

	x	y	z
x	6.720	0.318	0.000
y	0.318	4.817	0.000
z	0.000	0.000	3.333

<r²> (average value of r²) Å²

<r²>	79.092
(<r²>)^1/2	8.893

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-217.091145
Energy at 298.15K
HF Energy	-217.091145
Nuclear repulsion energy	114.619257

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(2df,p)

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	3260	3113	9.92	58.36	0.61	0.76
2	A	3188	3044	5.31	115.15	0.23	0.38
3	A	3169	3025	8.52	52.53	0.12	0.21
4	A	3091	2951	29.99	62.01	0.69	0.82
5	A	3035	2898	37.46	117.15	0.12	0.21
6	A	1743	1664	0.51	18.14	0.13	0.24
7	A	1507	1439	1.53	8.23	0.66	0.79
8	A	1466	1400	21.83	10.39	0.53	0.70
9	A	1404	1340	14.50	4.77	0.60	0.75
10	A	1317	1257	0.15	14.36	0.47	0.63
11	A	1276	1219	3.83	10.88	0.72	0.84
12	A	1186	1132	2.23	1.70	0.67	0.80
13	A	1106	1056	103.85	4.72	0.51	0.68
14	A	1044	997	19.29	0.68	0.73	0.84
15	A	997	952	1.71	1.39	0.18	0.30
16	A	973	929	38.85	0.51	0.37	0.54
17	A	930	887	2.14	2.56	0.17	0.29
18	A	658	628	6.14	4.94	0.64	0.78
19	A	438	418	2.01	4.04	0.49	0.65
20	A	322	307	5.58	2.94	0.74	0.85
21	A	115	110	0.89	5.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16111.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 15381.9 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(2df,p)

A	B	C
0.96601	0.14260	0.13732

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	0.435	0.294
C2	0.640	-0.377	0.231
C3	1.804	0.087	-0.201
F4	-1.644	-0.229	-0.323
H5	2.700	-0.523	-0.198
H6	1.909	1.103	-0.570
H7	0.550	-1.399	0.591
H8	-0.904	0.613	1.336
H9	-0.470	1.406	-0.193

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4918	2.4887	1.3750	3.4807	2.7452	2.1903	1.0979	1.0956
C2	1.4918		1.3257	2.3549	2.1093	2.1075	1.0872	2.1413	2.1430
C3	2.4887	1.3257		3.4647	1.0837	1.0858	2.0996	3.1581	2.6291
F4	1.3750	2.3549	3.4647		4.3558	3.8022	2.6493	2.0027	2.0174
H5	3.4807	2.1093	1.0837	4.3558		1.8458	2.4520	4.0782	3.7108
H6	2.7452	2.1075	1.0858	3.8022	1.8458		3.0745	3.4329	2.4274
H7	2.1903	1.0872	2.0996	2.6493	2.4520	3.0745		2.5918	3.0864
H8	1.0979	2.1413	3.1581	2.0027	4.0782	3.4329	2.5918		1.7771
H9	1.0956	2.1430	2.6291	2.0174	3.7108	2.4274	3.0864	1.7771

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	123.983	C1	C2	H7	115.372
C2	C1	F4	110.392	C2	C1	H8	110.631
C2	C1	H9	110.906	C2	C3	H5	121.876
C2	C3	H6	121.525	C3	C2	H7	120.632
F4	C1	H8	107.642	F4	C1	H9	108.960
H5	C3	H6	116.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.104
2	C	-0.052
3	C	-0.357
4	F	-0.175
5	H	0.151
6	H	0.142
7	H	0.136
8	H	0.131
9	H	0.128

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

	x	y	z	Total
	1.296	0.636	0.728	1.616
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.821	-0.980	-1.561
y	-0.980	-21.960	-0.883
z	-1.561	-0.883	-24.130

Traceless
	x	y	z
x	-1.776	-0.980	-1.561
y	-0.980	2.515	-0.883
z	-1.561	-0.883	-0.739

Polar
3z²-r²	-1.478
x²-y²	-2.861
xy	-0.980
xz	-1.561
yz	-0.883

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

	x	y	z
x	6.542	0.156	-0.795
y	0.156	4.683	-0.461
z	-0.795	-0.461	3.688

<r²> (average value of r²) Å²

<r²>	88.443
(<r²>)^1/2	9.404

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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