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 B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-377.541037
Energy at 298.15K
HF Energy	-377.541037
Nuclear repulsion energy	190.893835

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3000	21.92
2	A	3076	2957	27.51
3	A	3057	2940	15.12
4	A	1488	1431	4.48
5	A	1449	1394	14.33
6	A	1397	1343	17.33
7	A	1340	1288	12.25
8	A	1267	1218	12.93
9	A	1163	1118	90.49
10	A	1132	1088	7.72
11	A	1119	1076	263.91
12	A	1099	1056	17.12
13	A	909	874	32.31
14	A	580	558	3.57
15	A	474	456	17.51
16	A	426	410	4.85
17	A	241	232	7.54
18	A	115	110	7.65

Unscaled Zero Point Vibrational Energy (zpe) 11725.2 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 11274.9 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 B3PW91/cc-pVTZ

A	B	C
0.30371	0.12112	0.09348

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	-0.582	-0.286
C2	0.467	0.020	0.325
F3	-1.882	0.111	0.153
F4	1.527	-0.767	-0.005
F5	0.691	1.257	-0.181
H6	-0.716	-0.516	-1.374
H7	-0.863	-1.626	0.021
H8	0.412	0.102	1.414

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5110	1.3759	2.3283	2.3559	1.0921	1.0920	2.1845
C2	1.5110		2.3566	1.3607	1.3554	2.1387	2.1384	1.0933
F3	1.3759	2.3566		3.5232	2.8366	2.0211	2.0179	2.6175
F4	2.3283	1.3607	3.5232		2.1968	2.6397	2.5403	2.0028
F5	2.3559	1.3554	2.8366	2.1968		2.5589	3.2823	1.9886
H6	1.0921	2.1387	2.0211	2.6397	2.5589		1.7898	3.0706
H7	1.0920	2.1384	2.0179	2.5403	3.2823	1.7898		2.5602
H8	2.1845	1.0933	2.6175	2.0028	1.9886	3.0706	2.5602

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	108.230	C1	C2	F5	110.432
C1	C2	H8	113.048	C2	C1	F3	109.346
C2	C1	H6	109.431	C2	C1	H7	109.414
F3	C1	H6	109.412	F3	C1	H7	109.162
F4	C2	F5	107.959	F4	C2	H8	108.915
F5	C2	H8	108.131	H6	C1	H7	110.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.118
2	C	0.336
3	F	-0.223
4	F	-0.199
5	F	-0.191
6	H	0.064
7	H	0.058
8	H	0.037

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

	x	y	z	Total
	-0.273	-1.390	0.340	1.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.951	1.527	1.381
y	1.527	-27.629	0.499
z	1.381	0.499	-24.692

Traceless
	x	y	z
x	-5.790	1.527	1.381
y	1.527	0.692	0.499
z	1.381	0.499	5.098

Polar
3z²-r²	10.196
x²-y²	-4.322
xy	1.527
xz	1.381
yz	0.499

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

	x	y	z
x	4.056	-0.026	0.015
y	-0.026	3.964	0.060
z	0.015	0.060	3.791

<r²> (average value of r²) Å²

<r²>	111.157
(<r²>)^1/2	10.543

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-377.539013
Energy at 298.15K
HF Energy	-377.539013
Nuclear repulsion energy	193.552662

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	2937	56.98
2	A'	3040	2923	5.54
3	A'	1483	1426	6.65
4	A'	1428	1373	17.57
5	A'	1410	1356	21.97
6	A'	1191	1145	127.55
7	A'	1114	1071	27.56
8	A'	873	839	29.16
9	A'	764	735	48.65
10	A'	519	499	11.45
11	A'	232	223	1.62
12	A"	3103	2984	17.46
13	A"	1386	1333	23.20
14	A"	1283	1234	17.72
15	A"	1140	1096	114.05
16	A"	953	917	63.26
17	A"	368	354	0.29
18	A"	114	109	1.86

Unscaled Zero Point Vibrational Energy (zpe) 11727.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 11276.9 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 B3PW91/cc-pVTZ

A	B	C
0.24882	0.13890	0.11384

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	-0.835	0.000
C2	0.354	0.627	0.000
F3	-0.386	-1.628	0.000
F4	-0.386	0.930	1.096
F5	-0.386	0.930	-1.096
H6	1.324	-1.050	-0.893
H7	1.324	-1.050	0.893
H8	1.247	1.263	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5096	1.3712	2.3592	2.3592	1.0932	1.0932	2.1596
C2	1.5096		2.3735	1.3567	1.3567	2.1329	2.1329	1.0959
F3	1.3712	2.3735		2.7833	2.7833	2.0146	2.0146	3.3203
F4	2.3592	1.3567	2.7833		2.1915	3.2865	2.6239	1.9943
F5	2.3592	1.3567	2.7833	2.1915		2.6239	3.2865	1.9943
H6	1.0932	2.1329	2.0146	3.2865	2.6239		1.7869	2.4800
H7	1.0932	2.1329	2.0146	2.6239	3.2865	1.7869		2.4800
H8	2.1596	1.0959	3.3203	1.9943	1.9943	2.4800	2.4800

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	110.678	C1	C2	F5	110.678
C1	C2	H8	110.965	C2	C1	F3	110.864
C2	C1	H6	109.019	C2	C1	H7	109.019
F3	C1	H6	109.145	F3	C1	H7	109.145
F4	C2	F5	107.741	F4	C2	H8	108.335
F5	C2	H8	108.335	H6	C1	H7	109.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.130
2	C	0.341
3	F	-0.215
4	F	-0.192
5	F	-0.192
6	H	0.053
7	H	0.053
8	H	0.023

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

	x	y	z	Total
	3.008	0.050	0.000	3.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.091	-0.316	0.000
y	-0.316	-28.602	0.000
z	0.000	0.000	-28.278

Traceless
	x	y	z
x	3.349	-0.316	0.000
y	-0.316	-1.918	0.000
z	0.000	0.000	-1.431

Polar
3z²-r²	-2.862
x²-y²	3.511
xy	-0.316
xz	0.000
yz	0.000

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

	x	y	z
x	3.941	-0.018	0.000
y	-0.018	3.997	0.000
z	0.000	0.000	3.898

<r²> (average value of r²) Å²

<r²>	103.101
(<r²>)^1/2	10.154

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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