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 BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-377.475777
Energy at 298.15K
HF Energy	-377.475777
Nuclear repulsion energy	189.131256

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 BLYP/6-31G(2df,p)

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	3008	2992	37.35	41.38	0.72	0.84
2	A	2957	2941	49.42	45.30	0.58	0.73
3	A	2953	2937	12.34	145.41	0.10	0.18
4	A	1459	1451	2.04	8.33	0.72	0.83
5	A	1401	1393	6.86	3.55	0.73	0.85
6	A	1372	1364	20.16	4.91	0.75	0.85
7	A	1310	1303	19.62	3.16	0.75	0.86
8	A	1227	1220	8.01	8.12	0.73	0.84
9	A	1116	1110	51.36	3.03	0.37	0.54
10	A	1092	1086	26.86	3.42	0.69	0.82
11	A	1070	1064	221.88	0.05	0.51	0.68
12	A	1051	1045	10.82	5.82	0.47	0.64
13	A	875	870	27.81	5.36	0.32	0.49
14	A	556	553	2.80	1.91	0.35	0.52
15	A	458	455	13.56	0.74	0.72	0.84
16	A	409	407	3.94	1.55	0.51	0.67
17	A	227	226	5.77	0.05	0.57	0.73
18	A	112	111	5.26	0.01	0.67	0.80

Unscaled Zero Point Vibrational Energy (zpe) 11326.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 11264.1 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 BLYP/6-31G(2df,p)

A	B	C
0.29804	0.11944	0.09196

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.608	-0.275
C2	0.477	0.022	0.332
F3	-1.892	0.107	0.146
F4	1.557	-0.755	-0.013
F5	0.663	1.275	-0.184
H6	-0.705	-0.572	-1.375
H7	-0.864	-1.657	0.057
H8	0.426	0.100	1.433

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5311	1.3870	2.3560	2.3744	1.1037	1.1035	2.2071
C2	1.5311		2.3777	1.3740	1.3684	2.1598	2.1660	1.1055
F3	1.3870	2.3777		3.5583	2.8289	2.0449	2.0430	2.6508
F4	2.3560	1.3740	3.5583		2.2249	2.6471	2.5846	2.0258
F5	2.3744	1.3684	2.8289	2.2249		2.5894	3.3150	2.0130
H6	1.1037	2.1598	2.0449	2.6471	2.5894		1.8042	3.1013
H7	1.1035	2.1660	2.0430	2.5846	3.3150	1.8042		2.5775
H8	2.2071	1.1055	2.6508	2.0258	2.0130	3.1013	2.5775

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	108.268	C1	C2	F5	109.822
C1	C2	H8	112.675	C2	C1	F3	109.045
C2	C1	H6	109.034	C2	C1	H7	109.530
F3	C1	H6	109.853	F3	C1	H7	109.711
F4	C2	F5	108.446	F4	C2	H8	109.094
F5	C2	H8	108.451	H6	C1	H7	109.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.119
2	C	0.071
3	F	-0.106
4	F	-0.075
5	F	-0.072
6	H	0.113
7	H	0.104
8	H	0.083

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

	x	y	z	Total
	-0.184	-1.206	0.307	1.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.937	1.348	1.159
y	1.348	-27.263	0.397
z	1.159	0.397	-24.767

Traceless
	x	y	z
x	-4.921	1.348	1.159
y	1.348	0.589	0.397
z	1.159	0.397	4.332

Polar
3z²-r²	8.665
x²-y²	-3.674
xy	1.348
xz	1.159
yz	0.397

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

	x	y	z
x	4.091	0.005	0.032
y	0.005	4.019	0.048
z	0.032	0.048	3.885

<r²> (average value of r²) Å²

<r²>	112.432
(<r²>)^1/2	10.603

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-377.474284
Energy at 298.15K
HF Energy	-377.474284
Nuclear repulsion energy	191.999632

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 BLYP/6-31G(2df,p)

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'	2946	2930	54.22	120.61	0.02	0.05
2	A'	2924	2908	31.85	58.07	0.60	0.75
3	A'	1456	1448	3.83	7.79	0.70	0.83
4	A'	1390	1383	7.75	2.64	0.72	0.84
5	A'	1365	1357	30.02	5.28	0.64	0.78
6	A'	1131	1124	108.59	4.06	0.28	0.44
7	A'	1063	1057	18.25	2.52	0.74	0.85
8	A'	838	833	24.41	7.49	0.20	0.33
9	A'	736	732	38.03	3.00	0.46	0.63
10	A'	497	494	8.68	1.44	0.75	0.86
11	A'	223	221	1.32	0.11	0.39	0.56
12	A"	2990	2973	31.19	56.08	0.75	0.86
13	A"	1365	1357	22.16	2.08	0.75	0.86
14	A"	1241	1234	10.56	13.89	0.75	0.86
15	A"	1097	1091	79.56	0.64	0.75	0.86
16	A"	926	921	67.90	3.81	0.75	0.86
17	A"	354	353	0.14	0.17	0.75	0.86
18	A"	103	103	1.40	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11321.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 11258.9 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 BLYP/6-31G(2df,p)

A	B	C
0.24214	0.13827	0.11311

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.748	-0.841	0.000
C2	0.359	0.639	0.000
F3	-0.393	-1.623	0.000
F4	-0.393	0.925	1.109
F5	-0.393	0.925	-1.109
H6	1.349	-1.059	-0.901
H7	1.349	-1.059	0.901
H8	1.256	1.290	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5306	1.3830	2.3774	2.3774	1.1048	1.1048	2.1914
C2	1.5306		2.3840	1.3701	1.3701	2.1621	2.1621	1.1080
F3	1.3830	2.3840		2.7795	2.7795	2.0408	2.0408	3.3476
F4	2.3774	1.3701	2.7795		2.2181	3.3183	2.6484	2.0198
F5	2.3774	1.3701	2.7795	2.2181		2.6484	3.3183	2.0198
H6	1.1048	2.1621	2.0408	3.3183	2.6484		1.8020	2.5178
H7	1.1048	2.1621	2.0408	2.6484	3.3183	1.8020		2.5178
H8	2.1914	1.1080	3.3476	2.0198	2.0198	2.5178	2.5178

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	109.967	C1	C2	F5	109.967
C1	C2	H8	111.292	C2	C1	F3	109.715
C2	C1	H6	109.183	C2	C1	H7	109.183
F3	C1	H6	109.730	F3	C1	H7	109.730
F4	C2	F5	108.084	F4	C2	H8	108.728
F5	C2	H8	108.728	H6	C1	H7	109.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	C	0.093
3	F	-0.104
4	F	-0.076
5	F	-0.076
6	H	0.104
7	H	0.104
8	H	0.068

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

	x	y	z	Total
	2.552	0.054	0.000	2.553
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.128	-0.326	0.000
y	-0.326	-28.093	0.000
z	0.000	0.000	-27.853

Traceless
	x	y	z
x	2.845	-0.326	0.000
y	-0.326	-1.603	0.000
z	0.000	0.000	-1.243

Polar
3z²-r²	-2.485
x²-y²	2.965
xy	-0.326
xz	0.000
yz	0.000

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

	x	y	z
x	3.997	-0.012	0.000
y	-0.012	4.093	0.000
z	0.000	0.000	3.970

<r²> (average value of r²) Å²

<r²>	103.887
(<r²>)^1/2	10.192

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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