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/3-21G*

	hartrees
Energy at 0K	-375.133564
Energy at 298.15K
HF Energy	-375.133564
Nuclear repulsion energy	188.575856

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/3-21G*

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	3162	3035	34.77	31.96	0.54	0.71
2	A	3132	3007	28.32	83.65	0.46	0.63
3	A	3104	2980	9.95	102.23	0.10	0.18
4	A	1568	1505	3.65	11.93	0.74	0.85
5	A	1480	1421	12.68	5.02	0.74	0.85
6	A	1463	1405	20.71	8.17	0.74	0.85
7	A	1380	1325	16.89	4.72	0.75	0.86
8	A	1292	1240	7.41	10.70	0.73	0.85
9	A	1182	1135	99.23	4.66	0.73	0.85
10	A	1154	1108	15.05	3.57	0.69	0.82
11	A	1138	1093	104.95	1.88	0.46	0.63
12	A	1103	1058	7.92	7.40	0.48	0.65
13	A	938	900	19.98	5.80	0.32	0.49
14	A	556	534	4.78	2.19	0.44	0.61
15	A	451	433	18.81	0.94	0.74	0.85
16	A	413	396	7.52	1.78	0.56	0.72
17	A	217	208	10.12	0.06	0.60	0.75
18	A	125	120	8.85	0.04	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11929.1 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 11450.7 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/3-21G*

A	B	C
0.29086	0.11962	0.09168

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.755	-0.588	-0.307
C2	0.462	0.026	0.335
F3	-1.902	0.082	0.160
F4	1.547	-0.776	0.004
F5	0.671	1.295	-0.181
H6	-0.660	-0.488	-1.392
H7	-0.792	-1.647	-0.041
H8	0.357	0.091	1.419

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5062	1.4080	2.3305	2.3652	1.0935	1.0924	2.1623
C2	1.5062		2.3707	1.3901	1.3851	2.1223	2.1240	1.0913
F3	1.4080	2.3707		3.5578	2.8647	2.0674	2.0644	2.5865
F4	2.3305	1.3901	3.5578		2.2561	2.6272	2.4963	2.0423
F5	2.3652	1.3851	2.8647	2.2561		2.5337	3.2883	2.0269
H6	1.0935	2.1223	2.0674	2.6272	2.5337		1.7844	3.0448
H7	1.0924	2.1240	2.0644	2.4963	3.2883	1.7844		2.5434
H8	2.1623	1.0913	2.5865	2.0423	2.0269	3.0448	2.5434

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	107.089	C1	C2	F5	109.706
C1	C2	H8	111.711	C2	C1	F3	108.828
C2	C1	H6	108.398	C2	C1	H7	108.595
F3	C1	H6	110.849	F3	C1	H7	110.671
F4	C2	F5	108.774	F4	C2	H8	110.208
F5	C2	H8	109.293	H6	C1	H7	109.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.171
2	C	0.341
3	F	-0.294
4	F	-0.295
5	F	-0.288
6	H	0.246
7	H	0.230
8	H	0.231

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

	x	y	z	Total
	-0.191	-1.431	0.334	1.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.196	1.401	1.285
y	1.401	-27.474	0.584
z	1.285	0.584	-24.255

Traceless
	x	y	z
x	-6.332	1.401	1.285
y	1.401	0.752	0.584
z	1.285	0.584	5.580

Polar
3z²-r²	11.161
x²-y²	-4.723
xy	1.401
xz	1.285
yz	0.584

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

	x	y	z
x	2.972	-0.091	-0.048
y	-0.091	3.090	0.029
z	-0.048	0.029	2.941

<r²> (average value of r²) Å²

<r²>	112.836
(<r²>)^1/2	10.622

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-375.130096
Energy at 298.15K
HF Energy	-375.130096
Nuclear repulsion energy	191.263306

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/3-21G*

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'	3106	2982	58.80	109.21	0.05	0.09
2	A'	3087	2964	11.28	54.47	0.58	0.73
3	A'	1561	1499	3.40	12.95	0.74	0.85
4	A'	1497	1437	6.16	2.65	0.74	0.85
5	A'	1435	1378	28.49	8.14	0.69	0.81
6	A'	1192	1144	79.60	5.84	0.46	0.63
7	A'	1097	1053	8.73	3.22	0.71	0.83
8	A'	887	852	30.97	7.71	0.16	0.28
9	A'	744	714	38.70	3.18	0.54	0.70
10	A'	482	463	14.53	2.11	0.75	0.86
11	A'	217	208	1.95	0.14	0.52	0.69
12	A"	3141	3015	22.71	55.64	0.75	0.86
13	A"	1457	1399	34.06	1.80	0.75	0.86
14	A"	1323	1270	7.42	24.51	0.75	0.86
15	A"	1176	1129	63.21	1.20	0.75	0.86
16	A"	1007	967	39.56	4.44	0.75	0.86
17	A"	344	330	0.02	0.23	0.75	0.86
18	A"	118	113	2.32	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11936.4 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 11457.7 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/3-21G*

A	B	C
0.23596	0.13897	0.11268

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.754	-0.818	0.000
C2	0.362	0.636	0.000
F3	-0.395	-1.630	0.000
F4	-0.395	0.918	1.127
F5	-0.395	0.918	-1.127
H6	1.356	-1.014	-0.892
H7	1.356	-1.014	0.892
H8	1.256	1.265	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5057	1.4065	2.3673	2.3673	1.0939	1.0939	2.1429
C2	1.5057		2.3884	1.3865	1.3865	2.1230	2.1230	1.0939
F3	1.4065	2.3884		2.7860	2.7860	2.0590	2.0590	3.3327
F4	2.3673	1.3865	2.7860		2.2541	3.2980	2.6183	2.0291
F5	2.3673	1.3865	2.7860	2.2541		2.6183	3.2980	2.0291
H6	1.0939	2.1230	2.0590	3.2980	2.6183		1.7839	2.4498
H7	1.0939	2.1230	2.0590	2.6183	3.2980	1.7839		2.4498
H8	2.1429	1.0939	3.3327	2.0291	2.0291	2.4498	2.4498

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	109.802	C1	C2	F5	109.802
C1	C2	H8	110.030	C2	C1	F3	110.150
C2	C1	H6	108.460	C2	C1	H7	108.460
F3	C1	H6	110.240	F3	C1	H7	110.240
F4	C2	F5	108.754	F4	C2	H8	109.215
F5	C2	H8	109.215	H6	C1	H7	109.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	0.351
3	F	-0.286
4	F	-0.289
5	F	-0.289
6	H	0.228
7	H	0.228
8	H	0.209

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

	x	y	z	Total
	3.230	0.161	0.000	3.234
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.605	-0.256	0.000
y	-0.256	-28.594	0.000
z	0.000	0.000	-28.245

Traceless
	x	y	z
x	3.814	-0.256	0.000
y	-0.256	-2.169	0.000
z	0.000	0.000	-1.646

Polar
3z²-r²	-3.291
x²-y²	3.989
xy	-0.256
xz	0.000
yz	0.000

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

	x	y	z
x	3.073	0.069	0.000
y	0.069	2.935	0.000
z	0.000	0.000	3.086

<r²> (average value of r²) Å²

<r²>	104.249
(<r²>)^1/2	10.210

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

using model chemistry: HSEh1PBE/3-21G*

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/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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