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 HSEh1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.333432
Energy at 298.15K
HF Energy	-377.333432
Nuclear repulsion energy	191.426324

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 HSEh1PBE/6-311+G(3df,2p)

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	3131	3131	16.99	34.32	0.68	0.81
2	A	3086	3086	23.22	82.89	0.29	0.45
3	A	3067	3067	14.90	128.96	0.06	0.11
4	A	1490	1490	6.24	3.82	0.74	0.85
5	A	1453	1453	14.08	1.43	0.48	0.65
6	A	1396	1396	15.71	2.32	0.74	0.85
7	A	1341	1341	10.61	1.43	0.75	0.86
8	A	1270	1270	14.47	3.61	0.68	0.81
9	A	1171	1171	89.34	3.95	0.54	0.70
10	A	1138	1138	7.47	1.88	0.47	0.64
11	A	1126	1126	278.33	0.09	0.58	0.73
12	A	1104	1104	19.86	6.24	0.39	0.56
13	A	914	914	31.61	4.04	0.26	0.41
14	A	583	583	3.47	1.81	0.26	0.41
15	A	478	478	18.06	0.52	0.73	0.85
16	A	429	429	5.21	1.30	0.41	0.59
17	A	243	243	7.89	0.06	0.53	0.69
18	A	118	118	8.07	0.04	0.70	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11769.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11769.2 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 HSEh1PBE/6-311+G(3df,2p)

A	B	C
0.30567	0.12184	0.09408

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

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.583	-0.284
C2	0.467	0.020	0.325
F3	-1.875	0.112	0.152
F4	1.523	-0.762	-0.006
F5	0.687	1.253	-0.181
H6	-0.716	-0.519	-1.373
H7	-0.865	-1.625	0.027
H8	0.415	0.103	1.414

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5087	1.3721	2.3221	2.3489	1.0921	1.0918	2.1841
C2	1.5087		2.3499	1.3559	1.3508	2.1378	2.1375	1.0934
F3	1.3721	2.3499		3.5127	2.8246	2.0166	2.0131	2.6146
F4	2.3221	1.3559	3.5127		2.1886	2.6343	2.5399	1.9990
F5	2.3489	1.3508	2.8246	2.1886		2.5544	3.2766	1.9849
H6	1.0921	2.1378	2.0166	2.6343	2.5544		1.7909	3.0710
H7	1.0918	2.1375	2.0131	2.5399	3.2766	1.7909		2.5592
H8	2.1841	1.0934	2.6146	1.9990	1.9849	3.0710	2.5592

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	108.196	C1	C2	F5	110.341
C1	C2	H8	113.181	C2	C1	F3	109.223
C2	C1	H6	109.529	C2	C1	H7	109.524
F3	C1	H6	109.318	F3	C1	H7	109.050
F4	C2	F5	107.912	F4	C2	H8	108.933
F5	C2	H8	108.144	H6	C1	H7	110.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.161
2	C	0.750
3	F	-0.435
4	F	-0.439
5	F	-0.444
6	H	0.143
7	H	0.136
8	H	0.129

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

	x	y	z	Total
	-0.293	-1.468	0.367	1.541
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.527	1.714	1.560
y	1.714	-28.078	0.516
z	1.560	0.516	-24.909

Traceless
	x	y	z
x	-6.034	1.714	1.560
y	1.714	0.640	0.516
z	1.560	0.516	5.394

Polar
3z²-r²	10.787
x²-y²	-4.449
xy	1.714
xz	1.560
yz	0.516

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

	x	y	z
x	4.546	-0.050	-0.011
y	-0.050	4.385	0.060
z	-0.011	0.060	4.131

<r²> (average value of r²) Å²

<r²>	110.861
(<r²>)^1/2	10.529

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-377.331619
Energy at 298.15K
HF Energy	-377.331619
Nuclear repulsion energy	194.138071

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 HSEh1PBE/6-311+G(3df,2p)

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'	3066	3066	54.07	156.38	0.02	0.03
2	A'	3052	3052	1.97	44.69	0.69	0.82
3	A'	1483	1483	7.60	3.63	0.73	0.85
4	A'	1432	1432	20.82	2.08	0.31	0.47
5	A'	1408	1408	15.96	1.48	0.67	0.80
6	A'	1201	1201	125.87	4.09	0.16	0.27
7	A'	1123	1123	30.34	3.40	0.75	0.86
8	A'	881	881	28.37	6.73	0.12	0.22
9	A'	770	770	50.55	2.21	0.45	0.62
10	A'	522	522	12.00	1.03	0.75	0.85
11	A'	235	235	1.50	0.19	0.35	0.52
12	A"	3115	3115	13.51	48.37	0.75	0.86
13	A"	1386	1386	21.35	1.08	0.75	0.86
14	A"	1287	1287	20.14	6.58	0.75	0.86
15	A"	1146	1146	127.25	1.52	0.75	0.86
16	A"	956	956	58.88	2.03	0.75	0.86
17	A"	369	369	0.43	0.21	0.75	0.86
18	A"	117	117	1.97	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11773.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11773.6 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 HSEh1PBE/6-311+G(3df,2p)

A	B	C
0.25056	0.13973	0.11467

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

Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	-0.834	0.000
C2	0.354	0.626	0.000
F3	-0.385	-1.622	0.000
F4	-0.385	0.927	1.091
F5	-0.385	0.927	-1.091
H6	1.322	-1.051	-0.894
H7	1.322	-1.051	0.894
H8	1.245	1.263	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5077	1.3668	2.3531	2.3531	1.0929	1.0929	2.1592
C2	1.5077		2.3660	1.3517	1.3517	2.1324	2.1324	1.0959
F3	1.3668	2.3660		2.7722	2.7722	2.0096	2.0096	3.3140
F4	2.3531	1.3517	2.7722		2.1816	3.2810	2.6201	1.9905
F5	2.3531	1.3517	2.7722	2.1816		2.6201	3.2810	1.9905
H6	1.0929	2.1324	2.0096	3.2810	2.6201		1.7876	2.4822
H7	1.0929	2.1324	2.0096	2.6201	3.2810	1.7876		2.4822
H8	2.1592	1.0959	3.3140	1.9905	1.9905	2.4822	2.4822

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	110.645	C1	C2	F5	110.645
C1	C2	H8	111.074	C2	C1	F3	110.702
C2	C1	H6	109.127	C2	C1	H7	109.127
F3	C1	H6	109.067	F3	C1	H7	109.067
F4	C2	F5	107.603	F4	C2	H8	108.380
F5	C2	H8	108.380	H6	C1	H7	109.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.146
2	C	0.790
3	F	-0.448
4	F	-0.442
5	F	-0.442
6	H	0.136
7	H	0.136
8	H	0.123

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

	x	y	z	Total
	3.162	0.049	0.000	3.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.438	-0.371	0.000
y	-0.371	-28.919	0.000
z	0.000	0.000	-28.728

Traceless
	x	y	z
x	3.385	-0.371	0.000
y	-0.371	-1.836	0.000
z	0.000	0.000	-1.549

Polar
3z²-r²	-3.098
x²-y²	3.481
xy	-0.371
xz	0.000
yz	0.000

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

	x	y	z
x	4.345	-0.020	0.000
y	-0.020	4.435	0.000
z	0.000	0.000	4.297

<r²> (average value of r²) Å²

<r²>	102.790
(<r²>)^1/2	10.139

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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: HSEh1PBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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