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 wB97X-D/STO-3G

	hartrees
Energy at 0K	-372.175170
Energy at 298.15K
HF Energy	-372.175170
Nuclear repulsion energy	183.506876

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 wB97X-D/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	3377	3377	6.20	29.25	0.75	0.86
2	A	3271	3271	7.31	36.76	0.14	0.25
3	A	3203	3203	21.90	40.95	0.36	0.53
4	A	1655	1655	0.40	11.61	0.74	0.85
5	A	1522	1522	2.26	4.06	0.68	0.81
6	A	1487	1487	37.76	6.64	0.74	0.85
7	A	1403	1403	34.25	4.42	0.74	0.85
8	A	1319	1319	8.70	7.81	0.74	0.85
9	A	1237	1237	31.49	4.13	0.75	0.86
10	A	1226	1226	20.91	2.40	0.65	0.79
11	A	1186	1186	18.98	5.26	0.61	0.76
12	A	1096	1096	10.26	5.34	0.44	0.61
13	A	922	922	1.97	6.91	0.32	0.49
14	A	560	560	2.99	1.78	0.44	0.61
15	A	444	444	6.66	0.69	0.75	0.86
16	A	397	397	2.05	2.16	0.57	0.73
17	A	233	233	1.97	0.15	0.61	0.76
18	A	56	56	2.36	0.05	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12297.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12297.6 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 wB97X-D/STO-3G

A	B	C
0.28278	0.10923	0.08510

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.858	-0.544	-0.330
C2	0.502	0.019	0.319
F3	-1.978	0.121	0.186
F4	1.564	-0.841	0.014
F5	0.799	1.290	-0.181
H6	-0.795	-0.420	-1.437
H7	-0.906	-1.637	-0.107
H8	0.367	0.077	1.441

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6082	1.4009	2.4638	2.4765	1.1153	1.1159	2.2405
C2	1.6082		2.4848	1.4005	1.3984	2.2263	2.2145	1.1309
F3	1.4009	2.4848		3.6737	3.0353	2.0796	2.0791	2.6593
F4	2.4638	1.4005	3.6737		2.2728	2.8005	2.5976	2.0764
F5	2.4765	1.3984	3.0353	2.2728		2.6540	3.3882	2.0712
H6	1.1153	2.2263	2.0796	2.8005	2.6540		1.8051	3.1424
H7	1.1159	2.2145	2.0791	2.5976	3.3882	1.8051		2.6365
H8	2.2405	1.1309	2.6593	2.0764	2.0712	3.1424	2.6365

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	109.753	C1	C2	F5	110.722
C1	C2	H8	108.507	C2	C1	F3	111.144
C2	C1	H6	108.298	C2	C1	H7	107.387
F3	C1	H6	110.973	F3	C1	H7	110.891
F4	C2	F5	108.590	F4	C2	H8	109.762
F5	C2	H8	109.497	H6	C1	H7	108.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	0.136
3	F	-0.100
4	F	-0.106
5	F	-0.105
6	H	0.079
7	H	0.078
8	H	0.069

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

	x	y	z	Total
	-0.189	-0.726	0.122	0.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.069	0.820	0.752
y	0.820	-24.654	0.271
z	0.752	0.271	-22.780

Traceless
	x	y	z
x	-3.351	0.820	0.752
y	0.820	0.270	0.271
z	0.752	0.271	3.081

Polar
3z²-r²	6.162
x²-y²	-2.414
xy	0.820
xz	0.752
yz	0.271

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

	x	y	z
x	2.216	-0.115	-0.087
y	-0.115	2.075	0.018
z	-0.087	0.018	1.780

<r²> (average value of r²) Å²

<r²>	118.123
(<r²>)^1/2	10.868

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-372.174626
Energy at 298.15K
HF Energy	-372.174626
Nuclear repulsion energy	185.974821

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 wB97X-D/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'	3267	3267	8.58	40.32	0.13	0.22
2	A'	3189	3189	23.72	40.30	0.38	0.55
3	A'	1655	1655	1.41	11.23	0.75	0.86
4	A'	1512	1512	19.11	4.74	0.75	0.86
5	A'	1430	1430	20.61	4.33	0.75	0.86
6	A'	1236	1236	25.60	4.20	0.68	0.81
7	A'	1189	1189	11.04	2.95	0.69	0.81
8	A'	876	876	4.99	9.15	0.21	0.35
9	A'	734	734	14.39	2.94	0.59	0.74
10	A'	479	479	6.66	1.86	0.74	0.85
11	A'	211	211	0.53	0.37	0.58	0.73
12	A"	3371	3371	6.14	32.22	0.75	0.86
13	A"	1491	1491	46.32	1.28	0.75	0.86
14	A"	1332	1332	5.25	16.52	0.75	0.86
15	A"	1234	1234	21.27	1.08	0.75	0.86
16	A"	999	999	6.48	3.97	0.75	0.86
17	A"	335	335	0.02	0.40	0.75	0.86
18	A"	69	69	0.75	0.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12304.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12304.4 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 wB97X-D/STO-3G

A	B	C
0.23418	0.12521	0.10281

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.898	0.000
C2	0.355	0.662	0.000
F3	-0.393	-1.722	0.000
F4	-0.393	0.991	1.136
F5	-0.393	0.991	-1.136
H6	1.368	-1.086	-0.902
H7	1.368	-1.086	0.902
H8	1.322	1.250	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.6064	1.4004	2.4775	2.4775	1.1159	1.1159	2.2257
C2	1.6064		2.4994	1.3994	1.3994	2.2125	2.2125	1.1319
F3	1.4004	2.4994		2.9415	2.9415	2.0789	2.0789	3.4321
F4	2.4775	1.3994	2.9415		2.2717	3.4011	2.7331	2.0739
F5	2.4775	1.3994	2.9415	2.2717		2.7331	3.4011	2.0739
H6	1.1159	2.2125	2.0789	3.4011	2.7331		1.8036	2.5042
H7	1.1159	2.2125	2.0789	2.7331	3.4011	1.8036		2.5042
H8	2.2257	1.1319	3.4321	2.0739	2.0739	2.5042	2.5042

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	110.836	C1	C2	F5	110.836
C1	C2	H8	107.482	C2	C1	F3	112.276
C2	C1	H6	107.354	C2	C1	H7	107.354
F3	C1	H6	110.910	F3	C1	H7	110.910
F4	C2	F5	108.517	F4	C2	H8	109.578
F5	C2	H8	109.578	H6	C1	H7	107.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.049
2	C	0.137
3	F	-0.098
4	F	-0.105
5	F	-0.105
6	H	0.077
7	H	0.077
8	H	0.065

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

	x	y	z	Total
	1.694	0.031	0.000	1.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.911	-0.144	0.000
y	-0.144	-25.303	0.000
z	0.000	0.000	-24.966

Traceless
	x	y	z
x	2.223	-0.144	0.000
y	-0.144	-1.364	0.000
z	0.000	0.000	-0.859

Polar
3z²-r²	-1.717
x²-y²	2.392
xy	-0.144
xz	0.000
yz	0.000

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

	x	y	z
x	2.035	0.027	0.000
y	0.027	2.026	0.000
z	0.000	0.000	2.022

<r²> (average value of r²) Å²

<r²>	109.545
(<r²>)^1/2	10.466

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

using model chemistry: wB97X-D/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: wB97X-D/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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