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/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.479537
Energy at 298.15K
HF Energy	-377.479537
Nuclear repulsion energy	190.030125

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/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	3160	3025	15.57	32.37	0.72	0.84
2	A	3121	2987	19.71	91.53	0.24	0.39
3	A	3085	2954	16.66	119.22	0.05	0.10
4	A	1476	1413	8.70	3.46	0.75	0.86
5	A	1449	1387	11.57	1.40	0.53	0.69
6	A	1380	1321	15.78	2.14	0.74	0.85
7	A	1326	1270	9.48	1.29	0.75	0.86
8	A	1259	1205	13.82	3.44	0.66	0.80
9	A	1160	1111	81.51	4.12	0.64	0.78
10	A	1130	1082	13.05	1.93	0.24	0.39
11	A	1102	1055	284.21	0.20	0.49	0.66
12	A	1083	1037	21.10	7.05	0.38	0.55
13	A	906	867	37.44	4.42	0.24	0.38
14	A	572	548	3.63	1.93	0.24	0.39
15	A	475	454	19.83	0.54	0.73	0.84
16	A	424	406	5.21	1.30	0.43	0.60
17	A	247	236	8.36	0.07	0.53	0.69
18	A	115	110	8.48	0.04	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11734.3 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 11233.3 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/aug-cc-pVDZ

A	B	C
0.30089	0.12015	0.09280

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	-0.584	-0.293
C2	0.464	0.019	0.328
F3	-1.888	0.113	0.157
F4	1.532	-0.771	-0.004
F5	0.698	1.261	-0.183
H6	-0.727	-0.507	-1.387
H7	-0.872	-1.633	0.018
H8	0.414	0.105	1.422

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5147	1.3855	2.3357	2.3661	1.0977	1.0977	2.1989
C2	1.5147		2.3606	1.3688	1.3628	2.1531	2.1477	1.0982
F3	1.3855	2.3606		3.5360	2.8502	2.0288	2.0245	2.6264
F4	2.3357	1.3688	3.5360		2.2038	2.6616	2.5540	2.0119
F5	2.3661	1.3628	2.8502	2.2038		2.5707	3.2988	1.9979
H6	1.0977	2.1531	2.0288	2.6616	2.5707		1.8058	3.0922
H7	1.0977	2.1477	2.0245	2.5540	3.2988	1.8058		2.5774
H8	2.1989	1.0982	2.6264	2.0119	1.9979	3.0922	2.5774

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	108.093	C1	C2	F5	110.514
C1	C2	H8	113.654	C2	C1	F3	108.887
C2	C1	H6	109.991	C2	C1	H7	109.559
F3	C1	H6	109.018	F3	C1	H7	108.674
F4	C2	F5	107.559	F4	C2	H8	108.776
F5	C2	H8	108.065	H6	C1	H7	110.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.713
2	C	1.133
3	F	-0.420
4	F	-0.430
5	F	-0.421
6	H	-0.161
7	H	-0.146
8	H	-0.269

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

	x	y	z	Total
	-0.319	-1.514	0.369	1.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.787	1.753	1.624
y	1.753	-28.119	0.542
z	1.624	0.542	-24.831

Traceless
	x	y	z
x	-6.312	1.753	1.624
y	1.753	0.690	0.542
z	1.624	0.542	5.622

Polar
3z²-r²	11.244
x²-y²	-4.668
xy	1.753
xz	1.624
yz	0.542

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

	x	y	z
x	4.609	-0.060	-0.024
y	-0.060	4.439	0.056
z	-0.024	0.056	4.165

<r²> (average value of r²) Å²

<r²>	112.221
(<r²>)^1/2	10.593

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.477490
Energy at 298.15K
HF Energy	-377.477490
Nuclear repulsion energy	192.753816

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/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'	3090	2958	49.57	134.57	0.06	0.11
2	A'	3073	2942	4.75	69.54	0.22	0.36
3	A'	1470	1407	10.18	3.00	0.75	0.86
4	A'	1431	1370	19.91	2.24	0.38	0.55
5	A'	1394	1335	14.90	1.28	0.70	0.82
6	A'	1190	1140	120.84	4.12	0.20	0.33
7	A'	1103	1056	31.76	3.59	0.75	0.86
8	A'	876	839	32.49	7.62	0.10	0.18
9	A'	757	724	53.02	2.29	0.46	0.63
10	A'	511	489	11.93	1.03	0.74	0.85
11	A'	234	224	1.58	0.20	0.37	0.54
12	A"	3142	3008	12.97	46.41	0.75	0.86
13	A"	1372	1313	21.03	1.00	0.75	0.86
14	A"	1277	1223	20.79	6.21	0.75	0.86
15	A"	1130	1081	124.12	1.60	0.75	0.86
16	A"	947	906	67.63	2.17	0.75	0.86
17	A"	370	355	0.44	0.25	0.75	0.86
18	A"	115	110	2.06	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11740.7 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 11239.4 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.24668	0.13790	0.11312

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.837	0.000
C2	0.359	0.628	0.000
F3	-0.388	-1.633	0.000
F4	-0.388	0.933	1.099
F5	-0.388	0.933	-1.099
H6	1.327	-1.057	-0.901
H7	1.327	-1.057	0.901
H8	1.252	1.271	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5128	1.3793	2.3686	2.3686	1.0989	1.0989	2.1699
C2	1.5128		2.3807	1.3637	1.3637	2.1421	2.1421	1.1009
F3	1.3793	2.3807		2.7917	2.7917	2.0217	2.0217	3.3353
F4	2.3686	1.3637	2.7917		2.1987	3.3024	2.6351	2.0031
F5	2.3686	1.3637	2.7917	2.1987		2.6351	3.3024	2.0031
H6	1.0989	2.1421	2.0217	3.3024	2.6351		1.8021	2.4978
H7	1.0989	2.1421	2.0217	2.6351	3.3024	1.8021		2.4978
H8	2.1699	1.1009	3.3353	2.0031	2.0031	2.4978	2.4978

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	110.750	C1	C2	F5	110.750
C1	C2	H8	111.257	C2	C1	F3	110.723
C2	C1	H6	109.173	C2	C1	H7	109.173
F3	C1	H6	108.804	F3	C1	H7	108.804
F4	C2	F5	107.437	F4	C2	H8	108.257
F5	C2	H8	108.257	H6	C1	H7	110.156

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.724
2	C	1.161
3	F	-0.422
4	F	-0.429
5	F	-0.429
6	H	-0.173
7	H	-0.173
8	H	-0.259

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

	x	y	z	Total
	3.286	0.055	0.000	3.286
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.364	-0.369	0.000
y	-0.369	-29.052	0.000
z	0.000	0.000	-28.796

Traceless
	x	y	z
x	3.560	-0.369	0.000
y	-0.369	-1.972	0.000
z	0.000	0.000	-1.589

Polar
3z²-r²	-3.178
x²-y²	3.688
xy	-0.369
xz	0.000
yz	0.000

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

	x	y	z
x	4.411	-0.021	0.000
y	-0.021	4.479	0.000
z	0.000	0.000	4.358

<r²> (average value of r²) Å²

<r²>	103.992
(<r²>)^1/2	10.198

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

using model chemistry: wB97X-D/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: wB97X-D/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)