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 B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-377.243577
Energy at 298.15K
HF Energy	-376.976058
Nuclear repulsion energy	190.237610

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 B2PLYP/cc-pVDZ

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	3157	3024	30.34	41.91	0.70	0.83
2	A	3118	2986	31.00	107.34	0.31	0.47
3	A	3088	2958	18.45	110.61	0.08	0.15
4	A	1487	1424	2.95	8.51	0.74	0.85
5	A	1465	1403	19.47	3.00	0.41	0.58
6	A	1408	1348	24.24	5.10	0.73	0.85
7	A	1339	1283	24.90	2.59	0.75	0.86
8	A	1262	1208	12.08	8.02	0.73	0.84
9	A	1172	1123	89.96	5.47	0.74	0.85
10	A	1143	1095	21.27	2.10	0.47	0.64
11	A	1124	1077	219.93	0.80	0.37	0.54
12	A	1099	1052	29.25	5.63	0.54	0.70
13	A	916	878	36.58	4.50	0.35	0.51
14	A	577	553	4.17	1.96	0.43	0.60
15	A	473	453	18.39	0.78	0.73	0.85
16	A	427	409	5.31	1.66	0.54	0.70
17	A	239	229	8.17	0.06	0.58	0.74
18	A	115	110	7.66	0.02	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11804.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11305.5 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 B2PLYP/cc-pVDZ

A	B	C
0.30098	0.12070	0.09306

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	-0.588	-0.287
C2	0.467	0.021	0.328
F3	-1.885	0.106	0.153
F4	1.536	-0.764	-0.006
F5	0.681	1.265	-0.182
H6	-0.702	-0.520	-1.383
H7	-0.853	-1.642	0.020
H8	0.408	0.101	1.424

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5120	1.3828	2.3323	2.3583	1.1007	1.1003	2.1902
C2	1.5120		2.3601	1.3673	1.3617	2.1417	2.1452	1.1007
F3	1.3828	2.3601		3.5333	2.8360	2.0373	2.0341	2.6218
F4	2.3323	1.3673	3.5333		2.2086	2.6390	2.5451	2.0163
F5	2.3583	1.3617	2.8360	2.2086		2.5582	3.2933	2.0021
H6	1.1007	2.1417	2.0373	2.6390	2.5582		1.8027	3.0820
H7	1.1003	2.1452	2.0341	2.5451	3.2933	1.8027		2.5690
H8	2.1902	1.1007	2.6218	2.0163	2.0021	3.0820	2.5690

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	108.092	C1	C2	F5	110.187
C1	C2	H8	112.969	C2	C1	F3	109.152
C2	C1	H6	109.101	C2	C1	H7	109.396
F3	C1	H6	109.713	F3	C1	H7	109.482
F4	C2	F5	108.061	F4	C2	H8	109.088
F5	C2	H8	108.330	H6	C1	H7	109.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.209
2	C	0.372
3	F	-0.250
4	F	-0.223
5	F	-0.214
6	H	0.043
7	H	0.036
8	H	0.026

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

	x	y	z	Total
	-0.234	-1.370	0.345	1.432
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.953	1.401	1.245
y	1.401	-27.570	0.484
z	1.245	0.484	-24.712

Traceless
	x	y	z
x	-5.812	1.401	1.245
y	1.401	0.762	0.484
z	1.245	0.484	5.050

Polar
3z²-r²	10.101
x²-y²	-4.383
xy	1.401
xz	1.245
yz	0.484

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

	x	y	z
x	3.436	-0.026	0.013
y	-0.026	3.471	0.050
z	0.013	0.050	3.387

<r²> (average value of r²) Å²

<r²>	111.608
(<r²>)^1/2	10.564

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-377.240904
Energy at 298.15K
HF Energy	-376.973300
Nuclear repulsion energy	193.051714

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 B2PLYP/cc-pVDZ

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'	3091	2961	69.69	130.08	0.05	0.10
2	A'	3073	2943	6.26	65.25	0.42	0.60
3	A'	1482	1420	6.59	7.09	0.75	0.85
4	A'	1446	1385	30.47	3.48	0.32	0.48
5	A'	1417	1357	28.05	3.32	0.69	0.82
6	A'	1194	1143	116.05	4.78	0.49	0.65
7	A'	1108	1061	20.41	3.15	0.74	0.85
8	A'	886	849	38.65	6.38	0.17	0.29
9	A'	760	728	50.50	2.83	0.56	0.72
10	A'	516	494	12.03	1.65	0.75	0.86
11	A'	230	220	2.00	0.15	0.41	0.59
12	A"	3139	3006	25.44	59.46	0.75	0.86
13	A"	1402	1342	35.04	1.89	0.75	0.86
14	A"	1283	1228	16.72	14.48	0.75	0.86
15	A"	1150	1101	103.64	1.27	0.75	0.86
16	A"	962	921	63.62	2.96	0.75	0.86
17	A"	367	352	0.08	0.24	0.75	0.86
18	A"	110	106	1.87	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11807.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11308.4 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 B2PLYP/cc-pVDZ

A	B	C
0.24549	0.13942	0.11411

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	-0.832	0.000
C2	0.358	0.630	0.000
F3	-0.389	-1.622	0.000
F4	-0.389	0.923	1.102
F5	-0.389	0.923	-1.102
H6	1.337	-1.048	-0.900
H7	1.337	-1.048	0.900
H8	1.251	1.278	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5111	1.3788	2.3602	2.3602	1.1015	1.1015	2.1707
C2	1.5111		2.3726	1.3631	1.3631	2.1415	2.1415	1.1032
F3	1.3788	2.3726		2.7732	2.7732	2.0301	2.0301	3.3316
F4	2.3602	1.3631	2.7732		2.2032	3.2978	2.6286	2.0074
F5	2.3602	1.3631	2.7732	2.2032		2.6286	3.2978	2.0074
H6	1.1015	2.1415	2.0301	3.2978	2.6286		1.8002	2.4960
H7	1.1015	2.1415	2.0301	2.6286	3.2978	1.8002		2.4960
H8	2.1707	1.1032	3.3316	2.0074	2.0074	2.4960	2.4960

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	110.297	C1	C2	F5	110.297
C1	C2	H8	111.313	C2	C1	F3	110.288
C2	C1	H6	109.105	C2	C1	H7	109.105
F3	C1	H6	109.361	F3	C1	H7	109.361
F4	C2	F5	107.833	F4	C2	H8	108.502
F5	C2	H8	108.502	H6	C1	H7	109.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.219
2	C	0.377
3	F	-0.242
4	F	-0.215
5	F	-0.215
6	H	0.033
7	H	0.033
8	H	0.010

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

	x	y	z	Total
	2.984	0.084	0.000	2.985
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.019	-0.258	-0.009
y	-0.258	-28.661	0.001
z	-0.009	0.001	-28.240

Traceless
	x	y	z
x	3.431	-0.258	-0.009
y	-0.258	-2.032	0.001
z	-0.009	0.001	-1.400

Polar
3z²-r²	-2.800
x²-y²	3.642
xy	-0.258
xz	-0.009
yz	0.001

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

	x	y	z
x	3.460	0.013	0.002
y	0.013	3.430	-0.001
z	0.002	-0.001	3.443

<r²> (average value of r²) Å²

<r²>	103.194
(<r²>)^1/2	10.158

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

using model chemistry: B2PLYP/cc-pVDZ

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: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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