CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/CEP-121G

	hartrees
Energy at 0K	-85.583159
Energy at 298.15K
HF Energy	-85.583159
Nuclear repulsion energy	105.977342

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 wB97X-D/CEP-121G

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	3182	3182	18.59	32.50	0.68	0.81
2	A	3152	3152	15.68	93.79	0.29	0.44
3	A	3092	3092	14.60	109.14	0.07	0.12
4	A	1513	1513	10.29	7.97	0.75	0.86
5	A	1454	1454	7.12	3.28	0.75	0.86
6	A	1394	1394	20.26	6.23	0.75	0.86
7	A	1335	1335	11.78	2.81	0.72	0.84
8	A	1248	1248	9.34	9.70	0.73	0.84
9	A	1143	1143	25.66	5.52	0.72	0.83
10	A	1117	1117	59.35	4.30	0.50	0.67
11	A	1045	1045	208.92	1.77	0.32	0.49
12	A	1024	1024	28.10	10.22	0.41	0.59
13	A	898	898	52.92	7.43	0.33	0.49
14	A	540	540	6.29	3.46	0.34	0.50
15	A	449	449	28.56	1.03	0.74	0.85
16	A	399	399	7.43	2.47	0.58	0.74
17	A	245	245	14.74	0.15	0.58	0.73
18	A	99	99	15.10	0.10	0.61	0.76

Unscaled Zero Point Vibrational Energy (zpe) 11665.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11665.1 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 wB97X-D/CEP-121G

A	B	C
0.28268	0.11418	0.08834

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.782	-0.562	-0.353
C2	0.450	0.017	0.335
F3	-1.941	0.094	0.191
F4	1.557	-0.818	0.020
F5	0.744	1.298	-0.183
H6	-0.749	-0.370	-1.427
H7	-0.866	-1.629	-0.140
H8	0.373	0.098	1.421

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5254	1.4388	2.3819	2.4120	1.0917	1.0919	2.2172
C2	1.5254		2.3967	1.4213	1.4134	2.1666	2.1606	1.0910
F3	1.4388	2.3967		3.6186	2.9662	2.0630	2.0578	2.6204
F4	2.3819	1.4213	3.6186		2.2758	2.7587	2.5604	2.0498
F5	2.4120	1.4134	2.9662	2.2758		2.5613	3.3416	2.0367
H6	1.0917	2.1666	2.0630	2.7587	2.5613		1.8052	3.0965
H7	1.0919	2.1606	2.0578	2.5604	3.3416	1.8052		2.6372
H8	2.2172	1.0910	2.6204	2.0498	2.0367	3.0965	2.6372

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	107.818	C1	C2	F5	110.266
C1	C2	H8	114.857	C2	C1	F3	107.874
C2	C1	H6	110.666	C2	C1	H7	110.179
F3	C1	H6	108.445	F3	C1	H7	108.025
F4	C2	F5	106.805	F4	C2	H8	108.647
F5	C2	H8	108.146	H6	C1	H7	111.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	0.209
3	F	-0.264
4	F	-0.223
5	F	-0.207
6	H	0.197
7	H	0.189
8	H	0.181

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

	x	y	z	Total
	-0.500	-1.861	0.310	1.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.082	2.124	2.253
y	2.124	-28.767	0.824
z	2.253	0.824	-24.204

Traceless
	x	y	z
x	-8.596	2.124	2.253
y	2.124	0.876	0.824
z	2.253	0.824	7.720

Polar
3z²-r²	15.440
x²-y²	-6.314
xy	2.124
xz	2.253
yz	0.824

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

	x	y	z
x	3.657	-0.185	-0.142
y	-0.185	3.629	0.018
z	-0.142	0.018	3.274

<r²> (average value of r²) Å²

<r²>	96.370
(<r²>)^1/2	9.817

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at wB97X-D/CEP-121G

	hartrees
Energy at 0K	-85.579541
Energy at 298.15K
HF Energy	-85.579541
Nuclear repulsion energy	107.657886

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 wB97X-D/CEP-121G

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'	3117	3117	41.80	109.16	0.13	0.23
2	A'	3077	3077	12.88	92.68	0.13	0.23
3	A'	1511	1511	11.11	7.63	0.75	0.86
4	A'	1437	1437	5.67	2.14	0.63	0.77
5	A'	1403	1403	25.24	6.22	0.74	0.85
6	A'	1157	1157	90.55	6.65	0.39	0.56
7	A'	1048	1048	19.42	4.49	0.74	0.85
8	A'	863	863	43.69	10.16	0.07	0.14
9	A'	718	718	60.57	4.31	0.59	0.74
10	A'	465	465	17.24	2.56	0.74	0.85
11	A'	231	231	2.79	0.38	0.54	0.70
12	A"	3160	3160	16.37	50.75	0.75	0.86
13	A"	1387	1387	22.28	1.97	0.75	0.86
14	A"	1264	1264	13.10	18.97	0.75	0.86
15	A"	1117	1117	81.92	1.24	0.75	0.86
16	A"	934	934	89.59	6.11	0.75	0.86
17	A"	356	356	0.24	0.49	0.75	0.86
18	A"	110	110	3.64	0.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11676.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11676.8 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 wB97X-D/CEP-121G

A	B	C
0.23084	0.13343	0.10873

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.769	-0.838	0.000
C2	0.380	0.635	0.000
F3	-0.401	-1.660	0.000
F4	-0.401	0.944	1.138
F5	-0.401	0.944	-1.138
H6	1.344	-1.066	-0.901
H7	1.344	-1.066	0.901
H8	1.248	1.302	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5237	1.4304	2.4163	2.4163	1.0933	1.0933	2.1920
C2	1.5237		2.4247	1.4143	1.4143	2.1537	2.1537	1.0939
F3	1.4304	2.4247		2.8416	2.8416	2.0521	2.0521	3.3896
F4	2.4163	1.4143	2.8416		2.2764	3.3535	2.6724	2.0351
F5	2.4163	1.4143	2.8416	2.2764		2.6724	3.3535	2.0351
H6	1.0933	2.1537	2.0521	3.3535	2.6724		1.8028	2.5354
H7	1.0933	2.1537	2.0521	2.6724	3.3535	1.8028		2.5354
H8	2.1920	1.0939	3.3896	2.0351	2.0351	2.5354	2.5354

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	110.596	C1	C2	F5	110.596
C1	C2	H8	112.699	C2	C1	F3	110.285
C2	C1	H6	109.667	C2	C1	H7	109.667
F3	C1	H6	108.061	F3	C1	H7	108.061
F4	C2	F5	107.177	F4	C2	H8	107.778
F5	C2	H8	107.778	H6	C1	H7	111.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.079
2	C	0.216
3	F	-0.247
4	F	-0.208
5	F	-0.208
6	H	0.184
7	H	0.184
8	H	0.160

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

	x	y	z	Total
	4.394	0.119	0.000	4.396
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.905	-0.441	0.000
y	-0.441	-29.758	0.000
z	0.000	0.000	-29.658

Traceless
	x	y	z
x	4.803	-0.441	0.000
y	-0.441	-2.477	0.000
z	0.000	0.000	-2.327

Polar
3z²-r²	-4.653
x²-y²	4.853
xy	-0.441
xz	0.000
yz	0.000

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

	x	y	z
x	3.606	0.068	0.000
y	0.068	3.427	0.000
z	0.000	0.000	3.615

<r²> (average value of r²) Å²

<r²>	88.956
(<r²>)^1/2	9.432

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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