CCCBDB calculation results Page

using model chemistry: B2PLYP/STO-3G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	Cs	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-371.763691
Energy at 298.15K
HF Energy	-371.708050
Nuclear repulsion energy	183.347519

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 B2PLYP/STO-3G

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	3398	3398	7.07	28.88	0.75	0.86
2	A	3289	3289	7.39	36.06	0.15	0.25
3	A	3230	3230	22.05	40.13	0.35	0.52
4	A	1666	1666	0.18	11.65	0.75	0.85
5	A	1529	1529	1.44	4.30	0.67	0.80
6	A	1497	1497	37.25	6.06	0.75	0.85
7	A	1407	1407	38.32	3.91	0.74	0.85
8	A	1322	1322	8.50	8.01	0.74	0.85
9	A	1247	1247	22.57	4.78	0.75	0.86
10	A	1231	1231	14.72	2.79	0.65	0.79
11	A	1192	1192	16.53	5.76	0.65	0.78
12	A	1102	1102	8.95	5.38	0.39	0.56
13	A	936	936	2.16	6.83	0.33	0.50
14	A	561	561	3.32	1.88	0.42	0.59
15	A	431	431	7.28	0.59	0.73	0.84
16	A	396	396	1.79	2.19	0.58	0.73
17	A	238	238	2.16	0.15	0.61	0.76
18	A	50	50	2.42	0.06	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12359.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12359.5 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 B2PLYP/STO-3G

A	B	C
0.28136	0.10859	0.08498

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.863	-0.508	-0.362
C2	0.496	0.018	0.315
F3	-1.983	0.115	0.209
F4	1.543	-0.867	0.027
F5	0.837	1.283	-0.177
H6	-0.813	-0.306	-1.458
H7	-0.907	-1.613	-0.216
H8	0.343	0.078	1.433

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6072	1.4030	2.4640	2.4765	1.1151	1.1157	2.2406
C2	1.6072		2.4832	1.4012	1.3994	2.2273	2.2163	1.1300
F3	1.4030	2.4832		3.6650	3.0770	2.0794	2.0793	2.6285
F4	2.4640	1.4012	3.6650		2.2717	2.8408	2.5731	2.0763
F5	2.4765	1.3994	3.0770	2.2717		2.6240	3.3810	2.0714
H6	1.1151	2.2273	2.0794	2.8408	2.6240		1.8060	3.1367
H7	1.1157	2.2163	2.0793	2.5731	3.3810	1.8060		2.6718
H8	2.2406	1.1300	2.6285	2.0763	2.0714	3.1367	2.6718

picture of Ethane, 1,1,2-trifluoro state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.790	C1	C2	F5	110.723
C1	C2	H8	108.630	C2	C1	F3	110.984
C2	C1	H6	108.446	C2	C1	H7	107.595
F3	C1	H6	110.820	F3	C1	H7	110.774
F4	C2	F5	108.422	F4	C2	H8	109.762
F5	C2	H8	109.504	H6	C1	H7	108.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.033
2	C	0.154
3	F	-0.105
4	F	-0.112
5	F	-0.111
6	H	0.073
7	H	0.072
8	H	0.062

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

	x	y	z	Total
	-0.215	-0.680	0.071	0.717
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.191	0.780	0.806
y	0.780	-24.798	0.277
z	0.806	0.277	-22.855

Traceless
	x	y	z
x	-3.364	0.780	0.806
y	0.780	0.225	0.277
z	0.806	0.277	3.140

Polar
3z²-r²	6.279
x²-y²	-2.393
xy	0.780
xz	0.806
yz	0.277

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

	x	y	z
x	2.198	-0.109	-0.096
y	-0.109	2.060	0.020
z	-0.096	0.020	1.781

<r²> (average value of r²) Å²

<r²>	118.502
(<r²>)^1/2	10.886

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-371.762969
Energy at 298.15K
HF Energy	-371.707310
Nuclear repulsion energy	186.059943

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 B2PLYP/STO-3G An error occurred on the server when processing the URL. Please contact the system administrator.

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All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: B2PLYP/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)