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 BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.526412
Energy at 298.15K
HF Energy	-377.526412
Nuclear repulsion energy	186.883112

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 BLYP/aug-cc-pVDZ

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	3055	3050	16.32	37.27	0.71	0.83
2	A	3019	3014	18.67	105.86	0.26	0.41
3	A	2988	2982	16.41	133.14	0.05	0.10
4	A	1420	1418	5.59	4.30	0.73	0.85
5	A	1366	1364	8.51	1.71	0.65	0.79
6	A	1314	1312	11.43	2.59	0.74	0.85
7	A	1265	1262	7.07	1.54	0.75	0.86
8	A	1200	1197	8.43	3.71	0.68	0.81
9	A	1079	1076	19.90	2.39	0.64	0.78
10	A	1070	1068	62.92	3.88	0.30	0.46
11	A	995	993	257.77	0.41	0.49	0.66
12	A	981	979	27.87	8.50	0.39	0.56
13	A	848	847	55.53	5.17	0.29	0.45
14	A	534	533	3.02	2.51	0.24	0.38
15	A	449	449	18.67	0.70	0.72	0.84
16	A	397	396	4.21	1.56	0.45	0.62
17	A	235	235	7.97	0.09	0.55	0.71
18	A	106	106	8.09	0.06	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11161.2 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 11140.0 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 BLYP/aug-cc-pVDZ

A	B	C
0.28988	0.11640	0.08978

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	-0.592	-0.305
C2	0.465	0.019	0.334
F3	-1.921	0.106	0.163
F4	1.559	-0.786	-0.001
F5	0.705	1.288	-0.184
H6	-0.736	-0.494	-1.405
H7	-0.876	-1.651	-0.004
H8	0.416	0.107	1.435

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5276	1.4162	2.3679	2.3993	1.1050	1.1052	2.2245
C2	1.5276		2.3933	1.3993	1.3912	2.1746	2.1686	1.1056
F3	1.4162	2.3933		3.5963	2.9007	2.0548	2.0505	2.6606
F4	2.3679	1.3993	3.5963		2.2501	2.7068	2.5850	2.0405
F5	2.3993	1.3912	2.9007	2.2501		2.5966	3.3423	2.0249
H6	1.1050	2.1746	2.0548	2.7068	2.5966		1.8224	3.1230
H7	1.1052	2.1686	2.0505	2.5850	3.3423	1.8224		2.6134
H8	2.2245	1.1056	2.6606	2.0405	2.0249	3.1230	2.6134

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	107.924	C1	C2	F5	110.486
C1	C2	H8	114.352	C2	C1	F3	108.718
C2	C1	H6	110.357	C2	C1	H7	109.870
F3	C1	H6	108.549	F3	C1	H7	108.194
F4	C2	F5	107.486	F4	C2	H8	108.529
F5	C2	H8	107.843	H6	C1	H7	111.084

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.060
2	C	1.271
3	F	-0.383
4	F	-0.397
5	F	-0.385
6	H	-0.347
7	H	-0.339
8	H	-0.479

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

	x	y	z	Total
	-0.311	-1.492	0.335	1.560
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.524	1.719	1.626
y	1.719	-28.740	0.555
z	1.626	0.555	-25.463

Traceless
	x	y	z
x	-6.423	1.719	1.626
y	1.719	0.754	0.555
z	1.626	0.555	5.669

Polar
3z²-r²	11.337
x²-y²	-4.785
xy	1.719
xz	1.626
yz	0.555

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

	x	y	z
x	5.108	-0.077	-0.029
y	-0.077	4.875	0.066
z	-0.029	0.066	4.509

<r²> (average value of r²) Å²

<r²>	115.743
(<r²>)^1/2	10.758

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.524195
Energy at 298.15K
HF Energy	-377.524195
Nuclear repulsion energy	189.569545

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 BLYP/aug-cc-pVDZ

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'	2986	2980	52.54	164.15	0.05	0.09
2	A'	2972	2966	2.70	69.89	0.32	0.48
3	A'	1414	1411	6.56	4.30	0.73	0.84
4	A'	1349	1347	6.55	1.85	0.38	0.56
5	A'	1329	1327	20.40	2.66	0.59	0.74
6	A'	1099	1097	110.89	4.14	0.14	0.24
7	A'	1013	1011	30.24	3.99	0.74	0.85
8	A'	821	819	33.40	8.49	0.10	0.18
9	A'	710	709	50.58	3.00	0.47	0.64
10	A'	475	474	9.43	1.27	0.73	0.84
11	A'	223	223	1.38	0.25	0.38	0.55
12	A"	3033	3028	14.04	56.68	0.75	0.86
13	A"	1300	1298	12.87	1.22	0.75	0.86
14	A"	1214	1212	12.42	7.00	0.75	0.86
15	A"	1044	1042	90.91	1.28	0.75	0.86
16	A"	876	874	108.54	3.20	0.75	0.86
17	A"	352	351	0.54	0.33	0.75	0.86
18	A"	107	107	1.85	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11158.7 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 11137.5 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 BLYP/aug-cc-pVDZ

A	B	C
0.23735	0.13384	0.10948

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.752	-0.843	0.000
C2	0.368	0.634	0.000
F3	-0.395	-1.660	0.000
F4	-0.395	0.947	1.122
F5	-0.395	0.947	-1.122
H6	1.341	-1.070	-0.909
H7	1.341	-1.070	0.909
H8	1.261	1.292	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5266	1.4084	2.4040	2.4040	1.1066	1.1066	2.1944
C2	1.5266		2.4176	1.3925	1.3925	2.1627	2.1627	1.1087
F3	1.4084	2.4176		2.8378	2.8378	2.0469	2.0469	3.3842
F4	2.4040	1.3925	2.8378		2.2445	3.3476	2.6695	2.0297
F5	2.4040	1.3925	2.8378	2.2445		2.6695	3.3476	2.0297
H6	1.1066	2.1627	2.0469	3.3476	2.6695		1.8180	2.5315
H7	1.1066	2.1627	2.0469	2.6695	3.3476	1.8180		2.5315
H8	2.1944	1.1087	3.3842	2.0297	2.0297	2.5315	2.5315

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	110.798	C1	C2	F5	110.798
C1	C2	H8	111.780	C2	C1	F3	110.855
C2	C1	H6	109.403	C2	C1	H7	109.403
F3	C1	H6	108.353	F3	C1	H7	108.353
F4	C2	F5	107.397	F4	C2	H8	107.949
F5	C2	H8	107.949	H6	C1	H7	110.462

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.073
2	C	1.305
3	F	-0.384
4	F	-0.396
5	F	-0.396
6	H	-0.366
7	H	-0.366
8	H	-0.469

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

	x	y	z	Total
	3.263	0.048	0.000	3.263
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.960	-0.373	0.000
y	-0.373	-29.750	0.000
z	0.000	0.000	-29.447

Traceless
	x	y	z
x	3.638	-0.373	0.000
y	-0.373	-2.046	0.000
z	0.000	0.000	-1.592

Polar
3z²-r²	-3.184
x²-y²	3.790
xy	-0.373
xz	0.000
yz	0.000

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

	x	y	z
x	4.823	-0.029	0.000
y	-0.029	4.935	0.000
z	0.000	0.000	4.775

<r²> (average value of r²) Å²

<r²>	107.223
(<r²>)^1/2	10.355

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

using model chemistry: BLYP/aug-cc-pVDZ

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: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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