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 B3PW91/6-311G*

	hartrees
Energy at 0K	-377.496067
Energy at 298.15K
HF Energy	-377.496067
Nuclear repulsion energy	190.704557

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3021	36.84
2	A	3107	2991	28.58
3	A	3073	2958	20.27
4	A	1508	1452	3.38
5	A	1470	1415	16.33
6	A	1424	1370	23.37
7	A	1355	1305	19.79
8	A	1279	1231	10.45
9	A	1165	1122	97.91
10	A	1144	1101	7.60
11	A	1117	1076	270.40
12	A	1097	1056	19.64
13	A	913	879	38.39
14	A	579	558	4.11
15	A	476	459	19.17
16	A	427	411	5.17
17	A	242	233	8.55
18	A	119	115	8.29

Unscaled Zero Point Vibrational Energy (zpe) 11816.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 11375.9 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 B3PW91/6-311G*

A	B	C
0.30275	0.12106	0.09334

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	-0.586	-0.284
C2	0.467	0.021	0.326
F3	-1.883	0.109	0.152
F4	1.531	-0.765	-0.007
F5	0.685	1.261	-0.181
H6	-0.713	-0.522	-1.373
H7	-0.865	-1.630	0.027
H8	0.419	0.103	1.415

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5105	1.3785	2.3282	2.3562	1.0933	1.0932	2.1873
C2	1.5105		2.3581	1.3633	1.3573	2.1391	2.1422	1.0935
F3	1.3785	2.3581		3.5267	2.8341	2.0225	2.0187	2.6254
F4	2.3282	1.3633	3.5267		2.2022	2.6383	2.5467	2.0031
F5	2.3562	1.3573	2.8341	2.2022		2.5604	3.2869	1.9897
H6	1.0933	2.1391	2.0225	2.6383	2.5604		1.7925	3.0737
H7	1.0932	2.1422	2.0187	2.5467	3.2869	1.7925		2.5647
H8	2.1873	1.0935	2.6254	2.0031	1.9897	3.0737	2.5647

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	108.115	C1	C2	F5	110.382
C1	C2	H8	113.310	C2	C1	F3	109.336
C2	C1	H6	109.432	C2	C1	H7	109.683
F3	C1	H6	109.271	F3	C1	H7	108.970
F4	C2	F5	108.082	F4	C2	H8	108.746
F5	C2	H8	108.073	H6	C1	H7	110.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.183
2	C	0.263
3	F	-0.257
4	F	-0.237
5	F	-0.226
6	H	0.223
7	H	0.217
8	H	0.199

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

	x	y	z	Total
	-0.235	-1.444	0.368	1.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.194	1.551	1.359
y	1.551	-27.631	0.478
z	1.359	0.478	-24.565

Traceless
	x	y	z
x	-6.096	1.551	1.359
y	1.551	0.749	0.478
z	1.359	0.478	5.347

Polar
3z²-r²	10.695
x²-y²	-4.563
xy	1.551
xz	1.359
yz	0.478

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

	x	y	z
x	3.519	-0.024	0.021
y	-0.024	3.532	0.060
z	0.021	0.060	3.422

<r²> (average value of r²) Å²

<r²>	111.312
(<r²>)^1/2	10.550

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-377.493437
Energy at 298.15K
HF Energy	-377.493437
Nuclear repulsion energy	193.387866

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	2964	70.21
2	A'	3059	2945	7.41
3	A'	1505	1449	6.65
4	A'	1447	1393	20.39
5	A'	1424	1371	30.15
6	A'	1190	1145	132.34
7	A'	1110	1069	26.26
8	A'	877	844	35.06
9	A'	765	736	53.19
10	A'	518	499	12.30
11	A'	231	223	1.98
12	A"	3119	3002	26.40
13	A"	1414	1361	29.74
14	A"	1294	1245	14.60
15	A"	1147	1104	112.53
16	A"	960	924	75.31
17	A"	370	357	0.17
18	A"	112	108	2.11

Unscaled Zero Point Vibrational Energy (zpe) 11809.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 11369.2 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 B3PW91/6-311G*

A	B	C
0.24773	0.13905	0.11380

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	-0.833	0.000
C2	0.355	0.628	0.000
F3	-0.386	-1.627	0.000
F4	-0.386	0.928	1.099
F5	-0.386	0.928	-1.099
H6	1.325	-1.053	-0.895
H7	1.325	-1.053	0.895
H8	1.242	1.272	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5094	1.3739	2.3591	2.3591	1.0945	1.0945	2.1651
C2	1.5094		2.3737	1.3588	1.3588	2.1370	2.1370	1.0963
F3	1.3739	2.3737		2.7815	2.7815	2.0148	2.0148	3.3251
F4	2.3591	1.3588	2.7815		2.1971	3.2905	2.6256	1.9941
F5	2.3591	1.3588	2.7815	2.1971		2.6256	3.2905	1.9941
H6	1.0945	2.1370	2.0148	3.2905	2.6256		1.7902	2.4924
H7	1.0945	2.1370	2.0148	2.6256	3.2905	1.7902		2.4924
H8	2.1651	1.0963	3.3251	1.9941	1.9941	2.4924	2.4924

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	110.562	C1	C2	F5	110.562
C1	C2	H8	111.398	C2	C1	F3	110.738
C2	C1	H6	109.275	C2	C1	H7	109.275
F3	C1	H6	108.899	F3	C1	H7	108.899
F4	C2	F5	107.895	F4	C2	H8	108.152
F5	C2	H8	108.152	H6	C1	H7	109.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	0.268
3	F	-0.248
4	F	-0.229
5	F	-0.229
6	H	0.214
7	H	0.214
8	H	0.184

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

	x	y	z	Total
	3.127	0.095	0.000	3.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.945	-0.283	0.000
y	-0.283	-28.740	0.000
z	0.000	0.000	-28.292

Traceless
	x	y	z
x	3.571	-0.283	0.000
y	-0.283	-2.122	0.000
z	0.000	0.000	-1.449

Polar
3z²-r²	-2.898
x²-y²	3.795
xy	-0.283
xz	0.000
yz	0.000

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

	x	y	z
x	3.502	0.004	0.000
y	0.004	3.495	0.000
z	0.000	0.000	3.495

<r²> (average value of r²) Å²

<r²>	103.171
(<r²>)^1/2	10.157

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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