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 B3LYP/STO-3G

	hartrees
Energy at 0K	-372.199970
Energy at 298.15K
HF Energy	-372.199970
Nuclear repulsion energy	182.613774

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 B3LYP/STO-3G

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	3323	2965	10.03	30.74	0.75	0.86
2	A	3219	2873	10.35	38.79	0.14	0.25
3	A	3141	2803	28.36	43.18	0.35	0.52
4	A	1638	1462	0.32	11.75	0.75	0.85
5	A	1491	1330	2.71	4.40	0.67	0.81
6	A	1461	1303	36.57	7.03	0.74	0.85
7	A	1377	1229	35.26	4.18	0.74	0.85
8	A	1297	1158	7.76	7.89	0.75	0.85
9	A	1210	1080	30.75	4.36	0.75	0.86
10	A	1202	1073	23.88	2.10	0.64	0.78
11	A	1161	1036	18.34	4.81	0.56	0.72
12	A	1067	952	11.36	5.51	0.48	0.65
13	A	902	805	1.78	7.46	0.33	0.49
14	A	550	491	2.68	1.96	0.42	0.59
15	A	422	377	6.17	0.65	0.74	0.85
16	A	385	344	1.57	2.38	0.56	0.72
17	A	227	203	1.86	0.16	0.61	0.76
18	A	49	43	2.14	0.06	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12060.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 10762.4 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 B3LYP/STO-3G

A	B	C
0.27923	0.10777	0.08422

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.868	-0.519	-0.355
C2	0.502	0.019	0.317
F3	-1.990	0.116	0.204
F4	1.556	-0.865	0.023
F5	0.831	1.291	-0.179
H6	-0.811	-0.337	-1.456
H7	-0.910	-1.625	-0.188
H8	0.352	0.078	1.440

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6188	1.4057	2.4773	2.4886	1.1179	1.1186	2.2511
C2	1.6188		2.4972	1.4063	1.4039	2.2361	2.2260	1.1340
F3	1.4057	2.4972		3.6837	3.0796	2.0862	2.0860	2.6489
F4	2.4773	1.4063	3.6837		2.2833	2.8409	2.5891	2.0843
F5	2.4886	1.4039	3.0796	2.2833		2.6415	3.3958	2.0788
H6	1.1179	2.2361	2.0862	2.8409	2.6415		1.8097	3.1488
H7	1.1186	2.2260	2.0860	2.5891	3.3958	1.8097		2.6730
H8	2.2511	1.1340	2.6489	2.0843	2.0788	3.1488	2.6730

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	109.749	C1	C2	F5	110.627
C1	C2	H8	108.434	C2	C1	F3	111.119
C2	C1	H6	108.188	C2	C1	H7	107.399
F3	C1	H6	111.009	F3	C1	H7	110.948
F4	C2	F5	108.680	F4	C2	H8	109.810
F5	C2	H8	109.532	H6	C1	H7	108.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	0.127
3	F	-0.095
4	F	-0.100
5	F	-0.099
6	H	0.077
7	H	0.076
8	H	0.066

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

	x	y	z	Total
	-0.185	-0.651	0.075	0.681
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.901	0.751	0.748
y	0.751	-24.630	0.266
z	0.748	0.266	-22.823

Traceless
	x	y	z
x	-3.175	0.751	0.748
y	0.751	0.232	0.266
z	0.748	0.266	2.943

Polar
3z²-r²	5.886
x²-y²	-2.271
xy	0.751
xz	0.748
yz	0.266

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

	x	y	z
x	2.295	-0.107	-0.085
y	-0.107	2.119	0.023
z	-0.085	0.023	1.821

<r²> (average value of r²) Å²

<r²>	119.257
(<r²>)^1/2	10.921

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-372.199214
Energy at 298.15K
HF Energy	-372.199214
Nuclear repulsion energy	185.237521

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 B3LYP/STO-3G

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'	3214	2869	11.86	42.80	0.13	0.22
2	A'	3124	2788	31.21	43.29	0.38	0.55
3	A'	1638	1462	1.26	11.54	0.75	0.86
4	A'	1486	1326	21.91	5.03	0.75	0.86
5	A'	1397	1247	19.46	4.59	0.75	0.86
6	A'	1208	1078	23.97	3.71	0.68	0.81
7	A'	1165	1040	13.58	3.01	0.67	0.80
8	A'	848	757	4.96	9.95	0.23	0.37
9	A'	718	641	12.74	3.13	0.57	0.73
10	A'	468	418	6.00	1.94	0.74	0.85
11	A'	202	180	0.46	0.39	0.57	0.73
12	A"	3315	2959	10.07	34.27	0.75	0.86
13	A"	1464	1306	45.63	1.37	0.75	0.86
14	A"	1309	1168	4.76	16.73	0.75	0.86
15	A"	1209	1079	22.89	0.96	0.75	0.86
16	A"	981	876	6.87	4.17	0.75	0.86
17	A"	322	287	0.02	0.42	0.75	0.86
18	A"	62	55	0.66	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12065.4 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 10767.1 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 B3LYP/STO-3G

A	B	C
0.23198	0.12439	0.10209

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.903	0.000
C2	0.357	0.667	0.000
F3	-0.395	-1.727	0.000
F4	-0.395	0.993	1.141
F5	-0.395	0.993	-1.141
H6	1.374	-1.093	-0.904
H7	1.374	-1.093	0.904
H8	1.325	1.261	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6169	1.4052	2.4884	2.4884	1.1186	1.1186	2.2402
C2	1.6169		2.5094	1.4051	1.4051	2.2246	2.2246	1.1350
F3	1.4052	2.5094		2.9493	2.9493	2.0854	2.0854	3.4469
F4	2.4884	1.4051	2.9493		2.2824	3.4151	2.7451	2.0813
F5	2.4884	1.4051	2.9493	2.2824		2.7451	3.4151	2.0813
H6	1.1186	2.2246	2.0854	3.4151	2.7451		1.8083	2.5214
H7	1.1186	2.2246	2.0854	2.7451	3.4151	1.8083		2.5214
H8	2.2402	1.1350	3.4469	2.0813	2.0813	2.5214	2.5214

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	110.664	C1	C2	F5	110.664
C1	C2	H8	107.695	C2	C1	F3	112.076
C2	C1	H6	107.423	C2	C1	H7	107.423
F3	C1	H6	110.933	F3	C1	H7	110.933
F4	C2	F5	108.623	F4	C2	H8	109.591
F5	C2	H8	109.591	H6	C1	H7	107.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	C	0.129
3	F	-0.093
4	F	-0.099
5	F	-0.099
6	H	0.075
7	H	0.075
8	H	0.063

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

	x	y	z	Total
	1.606	0.034	0.000	1.606
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.946	-0.146	0.000
y	-0.146	-25.200	0.000
z	0.000	0.000	-24.904

Traceless
	x	y	z
x	2.106	-0.146	0.000
y	-0.146	-1.275	0.000
z	0.000	0.000	-0.831

Polar
3z²-r²	-1.662
x²-y²	2.254
xy	-0.146
xz	0.000
yz	0.000

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

	x	y	z
x	2.080	0.021	0.000
y	0.021	2.100	0.000
z	0.000	0.000	2.069

<r²> (average value of r²) Å²

<r²>	110.228
(<r²>)^1/2	10.499

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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