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 PBE1PBE/3-21G

	hartrees
Energy at 0K	-375.098385
Energy at 298.15K
HF Energy	-375.098385
Nuclear repulsion energy	188.604117

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 PBE1PBE/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	3037	34.20	32.23	0.55	0.71
2	A	3132	3008	28.32	83.89	0.46	0.63
3	A	3103	2981	9.83	102.29	0.10	0.18
4	A	1567	1505	3.63	11.95	0.74	0.85
5	A	1480	1421	12.81	4.99	0.74	0.85
6	A	1463	1405	21.20	8.15	0.74	0.85
7	A	1380	1325	17.08	4.71	0.75	0.86
8	A	1292	1241	7.73	10.70	0.73	0.85
9	A	1185	1138	100.63	4.64	0.74	0.85
10	A	1154	1108	17.38	3.80	0.71	0.83
11	A	1141	1096	100.98	1.82	0.45	0.62
12	A	1106	1062	7.70	7.35	0.47	0.64
13	A	938	901	19.33	5.81	0.32	0.49
14	A	557	535	4.82	2.18	0.44	0.61
15	A	450	432	18.81	0.94	0.74	0.85
16	A	413	396	7.58	1.78	0.56	0.72
17	A	217	208	10.13	0.06	0.60	0.75
18	A	124	119	8.86	0.04	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11931.5 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 11459.0 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 PBE1PBE/3-21G

A	B	C
0.29100	0.11963	0.09171

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.756	-0.587	-0.307
C2	0.462	0.027	0.335
F3	-1.901	0.083	0.160
F4	1.546	-0.777	0.004
F5	0.673	1.294	-0.181
H6	-0.661	-0.487	-1.392
H7	-0.793	-1.646	-0.041
H8	0.358	0.091	1.419

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5073	1.4072	2.3307	2.3655	1.0938	1.0927	2.1634
C2	1.5073		2.3707	1.3893	1.3844	2.1233	2.1250	1.0916
F3	1.4072	2.3707		3.5568	2.8652	2.0670	2.0640	2.5864
F4	2.3307	1.3893	3.5568		2.2549	2.6280	2.4962	2.0421
F5	2.3655	1.3844	2.8652	2.2549		2.5337	3.2885	2.0267
H6	1.0938	2.1233	2.0670	2.6280	2.5337		1.7851	3.0460
H7	1.0927	2.1250	2.0640	2.4962	3.2885	1.7851		2.5448
H8	2.1634	1.0916	2.5864	2.0421	2.0267	3.0460	2.5448

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	107.081	C1	C2	F5	109.703
C1	C2	H8	111.703	C2	C1	F3	108.818
C2	C1	H6	108.389	C2	C1	H7	108.580
F3	C1	H6	110.854	F3	C1	H7	110.679
F4	C2	F5	108.770	F4	C2	H8	110.218
F5	C2	H8	109.305	H6	C1	H7	109.457

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	0.342
3	F	-0.295
4	F	-0.296
5	F	-0.290
6	H	0.247
7	H	0.232
8	H	0.233

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

	x	y	z	Total
	-0.192	-1.431	0.334	1.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.212	1.405	1.289
y	1.405	-27.487	0.585
z	1.289	0.585	-24.260

Traceless
	x	y	z
x	-6.338	1.405	1.289
y	1.405	0.749	0.585
z	1.289	0.585	5.589

Polar
3z²-r²	11.178
x²-y²	-4.725
xy	1.405
xz	1.289
yz	0.585

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

	x	y	z
x	2.971	-0.090	-0.047
y	-0.090	3.090	0.028
z	-0.047	0.028	2.945

<r²> (average value of r²) Å²

<r²>	112.825
(<r²>)^1/2	10.622

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-375.094899
Energy at 298.15K
HF Energy	-375.094899
Nuclear repulsion energy	191.296596

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 PBE1PBE/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	2983	58.59	109.10	0.05	0.09
2	A'	3087	2965	10.96	54.93	0.57	0.72
3	A'	1560	1499	3.36	12.95	0.74	0.85
4	A'	1497	1437	6.16	2.67	0.74	0.85
5	A'	1435	1378	28.87	8.05	0.68	0.81
6	A'	1195	1147	79.91	5.89	0.46	0.63
7	A'	1101	1057	8.86	3.23	0.71	0.83
8	A'	887	852	30.51	7.75	0.16	0.28
9	A'	744	715	38.64	3.16	0.54	0.70
10	A'	482	463	14.65	2.10	0.75	0.86
11	A'	216	208	1.96	0.14	0.52	0.68
12	A"	3141	3017	22.45	55.65	0.75	0.86
13	A"	1457	1400	34.61	1.76	0.75	0.86
14	A"	1324	1271	7.65	24.53	0.75	0.86
15	A"	1179	1132	63.84	1.27	0.75	0.86
16	A"	1008	968	37.98	4.40	0.75	0.86
17	A"	343	330	0.02	0.23	0.75	0.86
18	A"	117	112	2.33	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11938.8 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 11466.0 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 PBE1PBE/3-21G

A	B	C
0.23617	0.13896	0.11271

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.754	-0.819	0.000
C2	0.362	0.636	0.000
F3	-0.395	-1.630	0.000
F4	-0.395	0.918	1.126
F5	-0.395	0.918	-1.126
H6	1.356	-1.015	-0.892
H7	1.356	-1.015	0.892
H8	1.257	1.265	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5068	1.4057	2.3675	2.3675	1.0942	1.0942	2.1441
C2	1.5068		2.3885	1.3858	1.3858	2.1240	2.1240	1.0942
F3	1.4057	2.3885		2.7856	2.7856	2.0587	2.0587	3.3328
F4	2.3675	1.3858	2.7856		2.2529	3.2981	2.6186	2.0289
F5	2.3675	1.3858	2.7856	2.2529		2.6186	3.2981	2.0289
H6	1.0942	2.1240	2.0587	3.2981	2.6186		1.7846	2.4510
H7	1.0942	2.1240	2.0587	2.6186	3.2981	1.7846		2.4510
H8	2.1441	1.0942	3.3328	2.0289	2.0289	2.4510	2.4510

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	109.791	C1	C2	F5	109.791
C1	C2	H8	110.030	C2	C1	F3	110.135
C2	C1	H6	108.449	C2	C1	H7	108.449
F3	C1	H6	110.248	F3	C1	H7	110.248
F4	C2	F5	108.751	F4	C2	H8	109.227
F5	C2	H8	109.227	H6	C1	H7	109.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	C	0.351
3	F	-0.287
4	F	-0.290
5	F	-0.290
6	H	0.230
7	H	0.230
8	H	0.211

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

	x	y	z	Total
	3.235	0.162	0.000	3.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.612	-0.256	0.000
y	-0.256	-28.605	0.000
z	0.000	0.000	-28.256

Traceless
	x	y	z
x	3.819	-0.256	0.000
y	-0.256	-2.171	0.000
z	0.000	0.000	-1.648

Polar
3z²-r²	-3.295
x²-y²	3.993
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	2.936	0.000
z	0.000	0.000	3.087

<r²> (average value of r²) Å²

<r²>	104.235
(<r²>)^1/2	10.210

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

using model chemistry: PBE1PBE/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: PBE1PBE/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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