CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-216.894109
Energy at 298.15K
HF Energy	-216.894109
Nuclear repulsion energy	115.256297

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 PBEPBEultrafine/6-31+G**

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'	3193	3157	5.20	59.25	0.71	0.83
2	A'	3103	3068	3.18	156.59	0.13	0.23
3	A'	3083	3048	12.28	63.49	0.41	0.58
4	A'	2953	2919	35.19	188.20	0.11	0.21
5	A'	1671	1652	6.80	37.12	0.05	0.10
6	A'	1437	1420	5.70	17.12	0.60	0.75
7	A'	1399	1383	4.95	12.22	0.44	0.61
8	A'	1354	1338	12.98	11.32	0.74	0.85
9	A'	1271	1256	0.16	17.84	0.25	0.41
10	A'	1086	1074	47.97	1.59	0.74	0.85
11	A'	971	960	51.91	5.86	0.72	0.84
12	A'	889	878	4.11	4.38	0.06	0.11
13	A'	588	581	5.30	2.30	0.73	0.84
14	A'	247	245	2.34	1.43	0.53	0.69
15	A"	2992	2958	21.10	105.92	0.75	0.86
16	A"	1208	1194	0.19	7.26	0.75	0.86
17	A"	996	985	11.38	0.98	0.75	0.86
18	A"	979	968	15.68	0.14	0.75	0.86
19	A"	905	895	48.45	2.68	0.75	0.86
20	A"	536	530	13.95	2.90	0.75	0.86
21	A"	167	165	3.57	1.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15514.3 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15337.4 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 PBEPBEultrafine/6-31+G**

A	B	C
0.56864	0.19528	0.14953

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-0.203	0.000
C2	0.000	0.957	0.000
C3	1.339	0.864	0.000
F4	-0.273	-1.437	0.000
H5	1.967	1.759	0.000
H6	1.839	-0.109	0.000
H7	-0.492	1.940	0.000
H8	-1.599	-0.185	0.896
H9	-1.599	-0.185	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4986	2.5241	1.4065	3.5139	2.7886	2.1910	1.1074	1.1074
C2	1.4986		1.3423	2.4097	2.1239	2.1254	1.0987	2.1596	2.1596
C3	2.5241	1.3423		2.8095	1.0931	1.0935	2.1236	3.2457	3.2457
F4	1.4065	2.4097	2.8095		3.9026	2.4948	3.3838	2.0319	2.0319
H5	3.5139	2.1239	1.0931	3.9026		1.8720	2.4654	4.1588	4.1588
H6	2.7886	2.1254	1.0935	2.4948	1.8720		3.1029	3.5533	3.5533
H7	2.1910	1.0987	2.1236	3.3838	2.4654	3.1029		2.5577	2.5577
H8	1.1074	2.1596	3.2457	2.0319	4.1588	3.5533	2.5577		1.7919
H9	1.1074	2.1596	3.2457	2.0319	4.1588	3.5533	2.5577	1.7919

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	125.270	C1	C2	H7	114.147
C2	C1	F4	112.053	C2	C1	H8	111.036
C2	C1	H9	111.036	C2	C3	H5	121.066
C2	C3	H6	121.173	C3	C2	H7	120.582
F4	C1	H8	107.253	F4	C1	H9	107.253
H5	C3	H6	117.762

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.223
2	C	0.051
3	C	-0.343
4	F	-0.301
5	H	0.153
6	H	0.173
7	H	0.152
8	H	0.169
9	H	0.169

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

	x	y	z	Total
	-0.952	1.605	0.000	1.866
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.393	-0.327	0.000
y	-0.327	-25.940	0.000
z	0.000	0.000	-25.793

Traceless
	x	y	z
x	4.473	-0.327	0.000
y	-0.327	-2.346	0.000
z	0.000	0.000	-2.126

Polar
3z²-r²	-4.253
x²-y²	4.546
xy	-0.327
xz	0.000
yz	0.000

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

	x	y	z
x	7.564	0.313	0.000
y	0.313	5.399	0.000
z	0.000	0.000	4.410

<r²> (average value of r²) Å²

<r²>	82.004
(<r²>)^1/2	9.056

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-216.894296
Energy at 298.15K
HF Energy	-216.894296
Nuclear repulsion energy	113.030189

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 PBEPBEultrafine/6-31+G**

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	3175	3138	11.13	71.64	0.60	0.75
2	A	3101	3066	6.81	125.80	0.24	0.39
3	A	3083	3047	9.30	76.59	0.14	0.24
4	A	3029	2994	20.80	79.96	0.72	0.84
5	A	2970	2936	32.67	137.17	0.09	0.17
6	A	1666	1647	0.47	42.01	0.08	0.14
7	A	1450	1433	3.91	6.65	0.70	0.82
8	A	1412	1396	14.81	14.03	0.53	0.69
9	A	1333	1318	15.66	7.20	0.49	0.66
10	A	1272	1258	0.11	13.71	0.35	0.52
11	A	1214	1200	3.86	12.53	0.68	0.81
12	A	1144	1131	1.77	1.12	0.59	0.74
13	A	989	978	9.44	0.57	0.57	0.72
14	A	977	965	151.18	9.36	0.55	0.71
15	A	955	944	4.99	2.06	0.07	0.12
16	A	922	912	55.43	2.17	0.64	0.78
17	A	900	890	4.03	3.69	0.20	0.34
18	A	635	628	7.94	2.01	0.49	0.66
19	A	420	416	2.92	4.08	0.43	0.60
20	A	319	315	7.85	1.80	0.75	0.86
21	A	113	111	0.99	3.46	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 15538.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15361.0 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 PBEPBEultrafine/6-31+G**

A	B	C
0.90526	0.13947	0.13547

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.432	0.332
C2	0.649	-0.381	0.254
C3	1.813	0.092	-0.224
F4	-1.658	-0.225	-0.357
H5	2.721	-0.518	-0.232
H6	1.899	1.112	-0.616
H7	0.579	-1.407	0.636
H8	-0.947	0.553	1.376
H9	-0.476	1.428	-0.128

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4962	2.5039	1.4202	3.5044	2.7617	2.2083	1.1060	1.1041
C2	1.4962		1.3439	2.3921	2.1326	2.1320	1.0974	2.1636	2.1638
C3	2.5039	1.3439		3.4886	1.0939	1.0961	2.1232	3.2239	2.6521
F4	1.4202	2.3921	3.4886		4.3910	3.8092	2.7183	2.0285	2.0451
H5	3.5044	2.1326	1.0939	4.3910		1.8655	2.4761	4.1466	3.7441
H6	2.7617	2.1320	1.0961	3.8092	1.8655		3.1069	3.5188	2.4449
H7	2.2083	1.0974	2.1232	2.7183	2.4761	3.1069		2.5926	3.1198
H8	1.1060	2.1636	3.2239	2.0285	4.1466	3.5188	2.5926		1.8030
H9	1.1041	2.1638	2.6521	2.0451	3.7441	2.4449	3.1198	1.8030

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	123.585	C1	C2	H7	115.887
C2	C1	F4	110.185	C2	C1	H8	111.617
C2	C1	H9	111.752	C2	C3	H5	121.700
C2	C3	H6	121.473	C3	C2	H7	120.515
F4	C1	H8	106.159	F4	C1	H9	107.561
H5	C3	H6	116.825

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.241
2	C	0.093
3	C	-0.363
4	F	-0.284
5	H	0.160
6	H	0.153
7	H	0.162
8	H	0.163
9	H	0.155

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

	x	y	z	Total
	1.653	0.791	0.944	2.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.271	-1.282	-2.138
y	-1.282	-22.861	-1.086
z	-2.138	-1.086	-25.332

Traceless
	x	y	z
x	-2.175	-1.282	-2.138
y	-1.282	2.941	-1.086
z	-2.138	-1.086	-0.766

Polar
3z²-r²	-1.532
x²-y²	-3.411
xy	-1.282
xz	-2.138
yz	-1.086

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

	x	y	z
x	7.573	0.296	-0.724
y	0.296	5.283	-0.290
z	-0.724	-0.290	4.772

<r²> (average value of r²) Å²

<r²>	90.740
(<r²>)^1/2	9.526

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

using model chemistry: PBEPBEultrafine/6-31+G**

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: PBEPBEultrafine/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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