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/3-21G*

	hartrees
Energy at 0K	-375.382433
Energy at 298.15K
HF Energy	-375.382433
Nuclear repulsion energy	188.240677

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/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	3179	3013	32.32	31.61	0.56	0.71
2	A	3151	2986	26.01	88.40	0.44	0.61
3	A	3120	2957	9.70	97.93	0.10	0.19
4	A	1576	1494	3.91	12.18	0.74	0.85
5	A	1488	1410	10.14	4.51	0.72	0.84
6	A	1470	1394	21.94	8.52	0.74	0.85
7	A	1391	1318	14.84	4.67	0.75	0.86
8	A	1299	1231	6.95	10.93	0.73	0.85
9	A	1179	1118	92.06	4.70	0.72	0.84
10	A	1152	1092	18.47	3.99	0.68	0.81
11	A	1135	1075	112.67	1.97	0.42	0.60
12	A	1099	1042	12.88	7.08	0.49	0.66
13	A	936	887	21.10	5.92	0.32	0.48
14	A	559	530	5.05	2.17	0.43	0.60
15	A	456	433	20.63	0.90	0.74	0.85
16	A	415	393	7.05	1.85	0.56	0.72
17	A	226	215	10.35	0.07	0.60	0.75
18	A	126	120	9.44	0.04	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11978.1 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 11352.9 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 wB97X-D/3-21G*

A	B	C
0.29013	0.11888	0.09122

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.761	-0.583	-0.312
C2	0.462	0.026	0.333
F3	-1.907	0.086	0.164
F4	1.546	-0.783	0.006
F5	0.685	1.294	-0.180
H6	-0.676	-0.476	-1.396
H7	-0.803	-1.641	-0.050
H8	0.358	0.090	1.415

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5109	1.4103	2.3375	2.3730	1.0918	1.0908	2.1655
C2	1.5109		2.3764	1.3913	1.3863	2.1294	2.1270	1.0894
F3	1.4103	2.3764		3.5647	2.8804	2.0653	2.0614	2.5878
F4	2.3375	1.3913	3.5647		2.2568	2.6451	2.5010	2.0396
F5	2.3730	1.3863	2.8804	2.2568		2.5421	3.2931	2.0254
H6	1.0918	2.1294	2.0653	2.6451	2.5421		1.7843	3.0480
H7	1.0908	2.1270	2.0614	2.5010	3.2931	1.7843		2.5475
H8	2.1655	1.0894	2.5878	2.0396	2.0254	3.0480	2.5475

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	107.229	C1	C2	F5	109.911
C1	C2	H8	111.746	C2	C1	F3	108.827
C2	C1	H6	108.728	C2	C1	H7	108.598
F3	C1	H6	110.612	F3	C1	H7	110.358
F4	C2	F5	108.678	F4	C2	H8	110.011
F5	C2	H8	109.205	H6	C1	H7	109.670

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.162
2	C	0.355
3	F	-0.302
4	F	-0.303
5	F	-0.296
6	H	0.246
7	H	0.230
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
	-0.216	-1.477	0.329	1.529
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.364	1.472	1.373
y	1.472	-27.463	0.607
z	1.373	0.607	-24.078

Traceless
	x	y	z
x	-6.594	1.472	1.373
y	1.472	0.758	0.607
z	1.373	0.607	5.836

Polar
3z²-r²	11.673
x²-y²	-4.901
xy	1.472
xz	1.373
yz	0.607

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

	x	y	z
x	2.935	-0.094	-0.051
y	-0.094	3.061	0.021
z	-0.051	0.021	2.916

<r²> (average value of r²) Å²

<r²>	113.302
(<r²>)^1/2	10.644

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-375.378914
Energy at 298.15K
HF Energy	-375.378914
Nuclear repulsion energy	190.841430

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/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'	3121	2959	56.92	107.30	0.06	0.11
2	A'	3102	2941	9.95	56.66	0.52	0.69
3	A'	1570	1488	3.63	13.05	0.74	0.85
4	A'	1504	1425	5.45	2.36	0.74	0.85
5	A'	1444	1368	26.86	8.57	0.66	0.79
6	A'	1191	1129	82.66	5.60	0.48	0.65
7	A'	1095	1038	8.85	3.33	0.72	0.84
8	A'	882	836	33.25	7.79	0.16	0.27
9	A'	744	705	40.09	3.28	0.53	0.69
10	A'	485	460	14.98	2.09	0.75	0.86
11	A'	223	211	2.05	0.16	0.51	0.68
12	A"	3157	2992	21.32	56.07	0.75	0.86
13	A"	1465	1388	31.81	2.10	0.75	0.86
14	A"	1331	1261	7.32	24.57	0.75	0.86
15	A"	1177	1116	64.75	1.05	0.75	0.86
16	A"	1007	955	43.25	4.46	0.75	0.86
17	A"	350	332	0.04	0.25	0.75	0.86
18	A"	119	113	2.55	0.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11983.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 11358.4 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/3-21G*

A	B	C
0.23610	0.13758	0.11164

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.752	-0.822	0.000
C2	0.361	0.636	0.000
F3	-0.394	-1.641	0.000
F4	-0.394	0.926	1.128
F5	-0.394	0.926	-1.128
H6	1.352	-1.019	-0.892
H7	1.352	-1.019	0.892
H8	1.256	1.262	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5100	1.4084	2.3751	2.3751	1.0924	1.0924	2.1440
C2	1.5100		2.3988	1.3875	1.3875	2.1252	2.1252	1.0922
F3	1.4084	2.3988		2.8036	2.8036	2.0566	2.0566	3.3387
F4	2.3751	1.3875	2.8036		2.2556	3.3026	2.6239	2.0264
F5	2.3751	1.3875	2.8036	2.2556		2.6239	3.3026	2.0264
H6	1.0924	2.1252	2.0566	3.3026	2.6239		1.7833	2.4506
H7	1.0924	2.1252	2.0566	2.6239	3.3026	1.7833		2.4506
H8	2.1440	1.0922	3.3387	2.0264	2.0264	2.4506	2.4506

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	110.038	C1	C2	F5	110.038
C1	C2	H8	109.922	C2	C1	F3	110.512
C2	C1	H6	108.429	C2	C1	H7	108.429
F3	C1	H6	110.004	F3	C1	H7	110.004
F4	C2	F5	108.747	F4	C2	H8	109.034
F5	C2	H8	109.034	H6	C1	H7	109.424

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	0.365
3	F	-0.294
4	F	-0.297
5	F	-0.297
6	H	0.227
7	H	0.227
8	H	0.210

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

	x	y	z	Total
	3.349	0.167	0.000	3.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.469	-0.266	0.000
y	-0.266	-28.646	0.000
z	0.000	0.000	-28.242

Traceless
	x	y	z
x	3.975	-0.266	0.000
y	-0.266	-2.291	0.000
z	0.000	0.000	-1.684

Polar
3z²-r²	-3.368
x²-y²	4.177
xy	-0.266
xz	0.000
yz	0.000

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

	x	y	z
x	3.041	0.075	0.000
y	0.075	2.898	0.000
z	0.000	0.000	3.068

<r²> (average value of r²) Å²

<r²>	104.833
(<r²>)^1/2	10.239

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

using model chemistry: wB97X-D/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: wB97X-D/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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