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/cc-pVTZ

	hartrees
Energy at 0K	-377.574959
Energy at 298.15K
HF Energy	-377.574959
Nuclear repulsion energy	191.196794

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/cc-pVTZ

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	3139	3001	21.58	37.22	0.70	0.83
2	A	3095	2959	26.85	86.22	0.30	0.47
3	A	3074	2939	15.86	123.30	0.07	0.13
4	A	1504	1438	4.82	5.22	0.74	0.85
5	A	1468	1403	14.05	2.20	0.38	0.55
6	A	1412	1350	19.11	3.13	0.74	0.85
7	A	1356	1296	13.25	1.82	0.75	0.86
8	A	1280	1224	13.62	5.16	0.72	0.84
9	A	1175	1123	92.39	3.70	0.67	0.80
10	A	1143	1092	14.90	2.29	0.56	0.72
11	A	1130	1080	259.21	0.20	0.27	0.42
12	A	1109	1060	23.27	4.88	0.49	0.66
13	A	919	879	33.00	3.99	0.31	0.48
14	A	587	562	3.88	1.77	0.35	0.52
15	A	483	462	18.92	0.63	0.73	0.85
16	A	432	413	4.64	1.42	0.50	0.67
17	A	249	238	7.84	0.07	0.58	0.73
18	A	119	113	7.89	0.03	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11836.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 11315.5 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/cc-pVTZ

A	B	C
0.30498	0.12140	0.09377

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.581	-0.287
C2	0.467	0.020	0.325
F3	-1.879	0.112	0.154
F4	1.524	-0.766	-0.005
F5	0.693	1.253	-0.181
H6	-0.718	-0.513	-1.374
H7	-0.865	-1.624	0.020
H8	0.411	0.102	1.412

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5124	1.3730	2.3268	2.3538	1.0908	1.0905	2.1835
C2	1.5124		2.3539	1.3572	1.3521	2.1389	2.1379	1.0918
F3	1.3730	2.3539		3.5174	2.8329	2.0177	2.0144	2.6127
F4	2.3268	1.3572	3.5174		2.1906	2.6390	2.5388	1.9995
F5	2.3538	1.3521	2.8329	2.1906		2.5559	3.2781	1.9859
H6	1.0908	2.1389	2.0177	2.6390	2.5559		1.7886	3.0683
H7	1.0905	2.1379	2.0144	2.5388	3.2781	1.7886		2.5582
H8	2.1835	1.0918	2.6127	1.9995	1.9859	3.0683	2.5582

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	108.235	C1	C2	F5	110.392
C1	C2	H8	112.965	C2	C1	F3	109.242
C2	C1	H6	109.430	C2	C1	H7	109.377
F3	C1	H6	109.430	F3	C1	H7	109.176
F4	C2	F5	107.911	F4	C2	H8	108.984
F5	C2	H8	108.230	H6	C1	H7	110.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.133
2	C	0.337
3	F	-0.225
4	F	-0.200
5	F	-0.192
6	H	0.058
7	H	0.052
8	H	0.038

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

	x	y	z	Total
	-0.278	-1.407	0.347	1.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.967	1.556	1.413
y	1.556	-27.605	0.504
z	1.413	0.504	-24.628

Traceless
	x	y	z
x	-5.850	1.556	1.413
y	1.556	0.692	0.504
z	1.413	0.504	5.158

Polar
3z²-r²	10.316
x²-y²	-4.362
xy	1.556
xz	1.413
yz	0.504

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

	x	y	z
x	4.006	-0.033	0.005
y	-0.033	3.924	0.054
z	0.005	0.054	3.755

<r²> (average value of r²) Å²

<r²>	110.870
(<r²>)^1/2	10.529

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-377.572924
Energy at 298.15K
HF Energy	-377.572924
Nuclear repulsion energy	193.876122

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/cc-pVTZ

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'	3073	2937	57.88	148.63	0.02	0.04
2	A'	3059	2924	4.17	48.43	0.69	0.82
3	A'	1499	1433	7.19	4.68	0.74	0.85
4	A'	1446	1382	18.89	2.55	0.26	0.42
5	A'	1426	1363	21.48	2.32	0.62	0.77
6	A'	1203	1150	130.81	3.15	0.37	0.54
7	A'	1124	1075	28.07	3.01	0.75	0.85
8	A'	881	842	30.74	5.79	0.16	0.28
9	A'	771	737	50.23	2.45	0.52	0.68
10	A'	525	502	11.91	1.25	0.75	0.86
11	A'	238	227	1.70	0.18	0.43	0.60
12	A"	3124	2986	17.51	51.30	0.75	0.86
13	A"	1405	1343	24.99	1.24	0.75	0.86
14	A"	1297	1240	19.15	9.22	0.75	0.86
15	A"	1155	1104	115.96	1.12	0.75	0.86
16	A"	966	924	65.16	2.34	0.75	0.86
17	A"	375	358	0.25	0.25	0.75	0.86
18	A"	116	111	1.92	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11840.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 11319.3 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/cc-pVTZ

A	B	C
0.24991	0.13924	0.11421

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	-0.836	0.000
C2	0.353	0.627	0.000
F3	-0.385	-1.626	0.000
F4	-0.385	0.929	1.093
F5	-0.385	0.929	-1.093
H6	1.322	-1.050	-0.893
H7	1.322	-1.050	0.893
H8	1.245	1.262	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5110	1.3682	2.3570	2.3570	1.0916	1.0916	2.1591
C2	1.5110		2.3709	1.3532	1.3532	2.1325	2.1325	1.0943
F3	1.3682	2.3709		2.7783	2.7783	2.0112	2.0112	3.3158
F4	2.3570	1.3532	2.7783		2.1859	3.2822	2.6210	1.9908
F5	2.3570	1.3532	2.7783	2.1859		2.6210	3.2822	1.9908
H6	1.0916	2.1325	2.0112	3.2822	2.6210		1.7857	2.4789
H7	1.0916	2.1325	2.0112	2.6210	3.2822	1.7857		2.4789
H8	2.1591	1.0943	3.3158	1.9908	1.9908	2.4789	2.4789

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	110.635	C1	C2	F5	110.635
C1	C2	H8	110.929	C2	C1	F3	110.764
C2	C1	H6	108.981	C2	C1	H7	108.981
F3	C1	H6	109.173	F3	C1	H7	109.173
F4	C2	F5	107.739	F4	C2	H8	108.399
F5	C2	H8	108.399	H6	C1	H7	109.757

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.144
2	C	0.340
3	F	-0.217
4	F	-0.194
5	F	-0.194
6	H	0.047
7	H	0.047
8	H	0.025

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

	x	y	z	Total
	3.050	0.058	0.000	3.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.041	-0.320	0.000
y	-0.320	-28.569	0.000
z	0.000	0.000	-28.252

Traceless
	x	y	z
x	3.370	-0.320	0.000
y	-0.320	-1.922	0.000
z	0.000	0.000	-1.448

Polar
3z²-r²	-2.895
x²-y²	3.528
xy	-0.320
xz	0.000
yz	0.000

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

	x	y	z
x	3.906	-0.014	0.000
y	-0.014	3.943	0.000
z	0.000	0.000	3.866

<r²> (average value of r²) Å²

<r²>	102.811
(<r²>)^1/2	10.140

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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