CCCBDB calculation results Page

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	Cs	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at B97D3/aug-cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVQZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVQZ

	hartrees
Energy at 0K	-377.523324
Energy at 298.15K
HF Energy	-377.523324
Nuclear repulsion energy	191.613170

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 B97D3/aug-cc-pVQZ

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'	2988	2988	60.05	180.66	0.01	0.02
2	A'	2973	2973	9.61	50.44	0.71	0.83
3	A'	1454	1454	5.50	4.18	0.70	0.82
4	A'	1388	1388	5.27	0.84	0.28	0.43
5	A'	1369	1369	26.16	3.32	0.50	0.67
6	A'	1130	1130	124.13	3.85	0.11	0.20
7	A'	1053	1053	33.10	3.50	0.75	0.86
8	A'	832	832	31.65	7.83	0.12	0.21
9	A'	737	737	49.13	2.84	0.39	0.56
10	A'	500	500	9.67	1.10	0.74	0.85
11	A'	231	231	1.41	0.25	0.31	0.48
12	A"	3036	3036	19.20	54.11	0.75	0.86
13	A"	1343	1343	16.17	1.19	0.75	0.86
14	A"	1253	1253	13.10	6.61	0.75	0.86
15	A"	1079	1079	103.65	1.27	0.75	0.86
16	A"	909	909	98.92	2.52	0.75	0.86
17	A"	362	362	0.48	0.28	0.75	0.86
18	A"	115	115	1.80	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11376.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11376.6 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 B97D3/aug-cc-pVQZ

A	B	C
0.24452	0.13558	0.11103

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

Geometric Data calculated at B97D3/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	-0.843	0.000
C2	0.357	0.631	0.000
F3	-0.388	-1.653	0.000
F4	-0.388	0.944	1.107
F5	-0.388	0.944	-1.107
H6	1.328	-1.058	-0.897
H7	1.328	-1.058	0.897
H8	1.254	1.266	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5211	1.3851	2.3835	2.3835	1.0965	1.0965	2.1713
C2	1.5211		2.4014	1.3708	1.3708	2.1449	2.1449	1.0995
F3	1.3851	2.4014		2.8230	2.8230	2.0252	2.0252	3.3486
F4	2.3835	1.3708	2.8230		2.2148	3.3125	2.6454	2.0064
F5	2.3835	1.3708	2.8230	2.2148		2.6454	3.3125	2.0064
H6	1.0965	2.1449	2.0252	3.3125	2.6454		1.7946	2.4926
H7	1.0965	2.1449	2.0252	2.6454	3.3125	1.7946		2.4926
H8	2.1713	1.0995	3.3486	2.0064	2.0064	2.4926	2.4926

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.911	C1	C2	F5	110.911
C1	C2	H8	110.874	C2	C1	F3	111.356
C2	C1	H6	108.979	C2	C1	H7	108.979
F3	C1	H6	108.838	F3	C1	H7	108.838
F4	C2	F5	107.773	F4	C2	H8	108.124
F5	C2	H8	108.124	H6	C1	H7	109.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	0.697
3	F	-0.551
4	F	-0.526
5	F	-0.526
6	H	0.336
7	H	0.336
8	H	0.366

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

	x	y	z	Total
	3.060	0.037	0.000	3.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.536	-0.367	0.000
y	-0.367	-29.106	0.000
z	0.000	0.000	-28.793

Traceless
	x	y	z
x	3.413	-0.367	0.000
y	-0.367	-1.941	0.000
z	0.000	0.000	-1.472

Polar
3z²-r²	-2.944
x²-y²	3.570
xy	-0.367
xz	0.000
yz	0.000

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

	x	y	z
x	4.713	-0.035	0.000
y	-0.035	4.836	0.000
z	0.000	0.000	4.649

<r²> (average value of r²) Å²

<r²>	105.340
(<r²>)^1/2	10.264

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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