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=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-377.246899
Energy at 298.15K
HF Energy	-376.976080
Nuclear repulsion energy	190.274570

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=FULLultrafine/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	3159	3027	30.18	41.98	0.70	0.83
2	A	3119	2989	31.05	107.07	0.31	0.47
3	A	3090	2961	18.41	110.53	0.08	0.15
4	A	1488	1426	2.96	8.50	0.74	0.85
5	A	1466	1404	19.50	3.00	0.41	0.58
6	A	1409	1350	24.22	5.10	0.73	0.85
7	A	1340	1284	24.87	2.58	0.75	0.86
8	A	1262	1210	12.04	8.01	0.73	0.84
9	A	1173	1124	89.85	5.47	0.74	0.85
10	A	1144	1096	21.43	2.09	0.47	0.64
11	A	1125	1077	219.95	0.79	0.37	0.54
12	A	1099	1053	29.14	5.62	0.54	0.70
13	A	917	879	36.58	4.49	0.35	0.51
14	A	577	553	4.16	1.95	0.43	0.60
15	A	473	453	18.38	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	111	7.66	0.02	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11810.6 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 11316.9 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
0.30109	0.12075	0.09310

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

Geometric Data calculated at B2PLYP=FULLultrafine/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	1.535	-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	0.407	0.101	1.424

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5116	1.3826	2.3318	2.3577	1.1004	1.1000	2.1896
C2	1.5116		2.3597	1.3671	1.3614	2.1411	2.1446	1.1005
F3	1.3826	2.3597		3.5326	2.8354	2.0369	2.0337	2.6213
F4	2.3318	1.3671	3.5326		2.2083	2.6383	2.5446	2.0159
F5	2.3577	1.3614	2.8354	2.2083		2.5577	3.2926	2.0017
H6	1.1004	2.1411	2.0369	2.6383	2.5577		1.8021	3.0811
H7	1.1000	2.1446	2.0337	2.5446	3.2926	1.8021		2.5683
H8	2.1896	1.1005	2.6213	2.0159	2.0017	3.0811	2.5683

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	108.094	C1	C2	F5	110.187
C1	C2	H8	112.965	C2	C1	F3	109.155
C2	C1	H6	109.099	C2	C1	H7	109.396
F3	C1	H6	109.716	F3	C1	H7	109.486
F4	C2	F5	108.063	F4	C2	H8	109.088
F5	C2	H8	108.330	H6	C1	H7	109.972

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.209
2	C	0.372
3	F	-0.249
4	F	-0.223
5	F	-0.213
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	-31.950	1.400	1.245
y	1.400	-27.569	0.484
z	1.245	0.484	-24.712

Traceless
	x	y	z
x	-5.810	1.400	1.245
y	1.400	0.762	0.484
z	1.245	0.484	5.048

Polar
3z²-r²	10.096
x²-y²	-4.381
xy	1.400
xz	1.245
yz	0.484

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

	x	y	z
x	3.435	-0.026	0.013
y	-0.026	3.470	0.050
z	0.013	0.050	3.386

<r²> (average value of r²) Å²

<r²>	111.570
(<r²>)^1/2	10.563

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-377.244228
Energy at 298.15K
HF Energy	-376.973323
Nuclear repulsion energy	193.089387

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=FULLultrafine/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'	3093	2964	69.62	130.16	0.05	0.10
2	A'	3075	2947	6.23	64.95	0.43	0.60
3	A'	1483	1421	6.60	7.09	0.75	0.85
4	A'	1447	1387	30.56	3.48	0.32	0.48
5	A'	1418	1358	27.93	3.31	0.69	0.82
6	A'	1194	1144	115.98	4.78	0.49	0.65
7	A'	1108	1062	20.41	3.15	0.74	0.85
8	A'	887	850	38.66	6.37	0.17	0.29
9	A'	760	728	50.49	2.82	0.56	0.72
10	A'	516	494	12.03	1.64	0.75	0.86
11	A'	230	221	2.00	0.15	0.41	0.59
12	A"	3141	3010	25.35	59.39	0.75	0.86
13	A"	1402	1344	35.02	1.89	0.75	0.86
14	A"	1283	1230	16.70	14.46	0.75	0.86
15	A"	1150	1102	103.73	1.27	0.75	0.86
16	A"	962	922	63.57	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) 11813.6 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 11319.8 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=FULLultrafine/cc-pVDZ

A	B	C
0.24557	0.13948	0.11416

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	-0.831	0.000
C2	0.358	0.630	0.000
F3	-0.389	-1.621	0.000
F4	-0.389	0.923	1.101
F5	-0.389	0.923	-1.101
H6	1.337	-1.048	-0.900
H7	1.337	-1.048	0.900
H8	1.250	1.278	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5107	1.3786	2.3597	2.3597	1.1012	1.1012	2.1701
C2	1.5107		2.3721	1.3629	1.3629	2.1410	2.1410	1.1029
F3	1.3786	2.3721		2.7726	2.7726	2.0298	2.0298	3.3309
F4	2.3597	1.3629	2.7726		2.2029	3.2971	2.6280	2.0070
F5	2.3597	1.3629	2.7726	2.2029		2.6280	3.2971	2.0070
H6	1.1012	2.1410	2.0298	3.2971	2.6280		1.7997	2.4952
H7	1.1012	2.1410	2.0298	2.6280	3.2971	1.7997		2.4952
H8	2.1701	1.1029	3.3309	2.0070	2.0070	2.4952	2.4952

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	111.310	C2	C1	F3	110.289
C2	C1	H6	109.105	C2	C1	H7	109.105
F3	C1	H6	109.364	F3	C1	H7	109.364
F4	C2	F5	107.834	F4	C2	H8	108.503
F5	C2	H8	108.503	H6	C1	H7	109.600

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.219
2	C	0.376
3	F	-0.241
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
	2.983	0.084	0.000	2.984
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	-28.659	0.001
z	-0.009	0.001	-28.238

Traceless
	x	y	z
x	3.430	-0.258	-0.009
y	-0.258	-2.031	0.001
z	-0.009	0.001	-1.399

Polar
3z²-r²	-2.799
x²-y²	3.640
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	3.459	0.013	0.002
y	0.013	3.428	-0.001
z	0.002	-0.001	3.441

<r²> (average value of r²) Å²

<r²>	103.158
(<r²>)^1/2	10.157

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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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