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 B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.588105
Energy at 298.15K
HF Energy	-377.588105
Nuclear repulsion energy	189.138215

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 B3LYP/aug-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	3139	3046	16.02	32.87	0.69	0.82
2	A	3106	3014	17.49	98.95	0.26	0.42
3	A	3070	2979	15.75	124.22	0.06	0.10
4	A	1465	1422	6.92	3.89	0.74	0.85
5	A	1426	1384	10.87	1.51	0.56	0.72
6	A	1366	1325	13.52	2.35	0.74	0.85
7	A	1313	1274	8.78	1.40	0.75	0.86
8	A	1244	1207	11.68	3.56	0.67	0.80
9	A	1136	1102	73.86	4.20	0.67	0.81
10	A	1117	1084	14.93	1.89	0.13	0.23
11	A	1069	1037	281.01	0.17	0.61	0.76
12	A	1052	1021	18.96	7.68	0.42	0.59
13	A	891	865	42.54	4.69	0.25	0.40
14	A	561	544	3.44	2.09	0.24	0.39
15	A	467	453	19.58	0.59	0.73	0.84
16	A	416	403	5.05	1.38	0.43	0.61
17	A	243	236	8.31	0.08	0.54	0.70
18	A	111	108	8.54	0.05	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11595.2 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 11252.0 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 B3LYP/aug-cc-pVDZ

A	B	C
0.29771	0.11910	0.09193

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	-0.587	-0.297
C2	0.464	0.019	0.329
F3	-1.897	0.110	0.159
F4	1.541	-0.774	-0.002
F5	0.698	1.270	-0.183
H6	-0.729	-0.504	-1.391
H7	-0.873	-1.638	0.010
H8	0.414	0.105	1.423

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5164	1.3955	2.3448	2.3745	1.0980	1.0982	2.2035
C2	1.5164		2.3688	1.3780	1.3715	2.1565	2.1520	1.0984
F3	1.3955	2.3688		3.5538	2.8631	2.0355	2.0309	2.6340
F4	2.3448	1.3780	3.5538		2.2181	2.6743	2.5638	2.0183
F5	2.3745	1.3715	2.8631	2.2181		2.5763	3.3099	2.0036
H6	1.0980	2.1565	2.0355	2.6743	2.5763		1.8078	3.0966
H7	1.0982	2.1520	2.0309	2.5638	3.3099	1.8078		2.5860
H8	2.2035	1.0984	2.6340	2.0183	2.0036	3.0966	2.5860

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	108.116	C1	C2	F5	110.513
C1	C2	H8	113.897	C2	C1	F3	108.807
C2	C1	H6	110.113	C2	C1	H7	109.751
F3	C1	H6	108.850	F3	C1	H7	108.470
F4	C2	F5	107.549	F4	C2	H8	108.653
F5	C2	H8	107.919	H6	C1	H7	110.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.973
2	C	1.284
3	F	-0.420
4	F	-0.434
5	F	-0.424
6	H	-0.289
7	H	-0.275
8	H	-0.415

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

	x	y	z	Total
	-0.318	-1.525	0.359	1.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.204	1.756	1.634
y	1.756	-28.445	0.551
z	1.634	0.551	-25.130

Traceless
	x	y	z
x	-6.416	1.756	1.634
y	1.756	0.722	0.551
z	1.634	0.551	5.694

Polar
3z²-r²	11.389
x²-y²	-4.759
xy	1.756
xz	1.634
yz	0.551

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

	x	y	z
x	4.743	-0.065	-0.026
y	-0.065	4.556	0.060
z	-0.026	0.060	4.256

<r²> (average value of r²) Å²

<r²>	113.293
(<r²>)^1/2	10.644

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.585985
Energy at 298.15K
HF Energy	-377.585985
Nuclear repulsion energy	191.907119

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 B3LYP/aug-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'	3075	2984	46.50	136.39	0.07	0.13
2	A'	3057	2966	5.56	77.13	0.20	0.34
3	A'	1459	1416	8.45	3.58	0.74	0.85
4	A'	1408	1366	14.73	2.24	0.37	0.54
5	A'	1381	1340	16.65	1.59	0.66	0.79
6	A'	1163	1128	117.54	4.06	0.19	0.32
7	A'	1074	1042	30.39	3.83	0.75	0.86
8	A'	862	837	33.63	7.94	0.10	0.17
9	A'	744	722	52.76	2.52	0.47	0.64
10	A'	500	485	11.33	1.10	0.74	0.85
11	A'	231	224	1.53	0.21	0.38	0.55
12	A"	3119	3027	12.80	50.58	0.75	0.86
13	A"	1354	1314	17.18	1.11	0.75	0.86
14	A"	1261	1223	17.21	6.53	0.75	0.86
15	A"	1104	1071	112.19	1.56	0.75	0.86
16	A"	929	901	81.22	2.58	0.75	0.86
17	A"	364	354	0.47	0.26	0.75	0.86
18	A"	112	109	2.03	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11598.2 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 11254.9 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 B3LYP/aug-cc-pVDZ

A	B	C
0.24370	0.13706	0.11233

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	-0.837	0.000
C2	0.362	0.629	0.000
F3	-0.391	-1.638	0.000
F4	-0.391	0.935	1.106
F5	-0.391	0.935	-1.106
H6	1.331	-1.061	-0.902
H7	1.331	-1.061	0.902
H8	1.251	1.279	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5148	1.3891	2.3769	2.3769	1.0994	1.0994	2.1756
C2	1.5148		2.3888	1.3726	1.3726	2.1466	2.1466	1.1012
F3	1.3891	2.3888		2.8004	2.8004	2.0278	2.0278	3.3473
F4	2.3769	1.3726	2.8004		2.2123	3.3136	2.6435	2.0096
F5	2.3769	1.3726	2.8004	2.2123		2.6435	3.3136	2.0096
H6	1.0994	2.1466	2.0278	3.3136	2.6435		1.8043	2.5087
H7	1.0994	2.1466	2.0278	2.6435	3.3136	1.8043		2.5087
H8	2.1756	1.1012	3.3473	2.0096	2.0096	2.5087	2.5087

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	110.718	C1	C2	F5	110.718
C1	C2	H8	111.565	C2	C1	F3	110.622
C2	C1	H6	109.368	C2	C1	H7	109.368
F3	C1	H6	108.590	F3	C1	H7	108.590
F4	C2	F5	107.383	F4	C2	H8	108.154
F5	C2	H8	108.154	H6	C1	H7	110.292

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.985
2	C	1.317
3	F	-0.422
4	F	-0.433
5	F	-0.433
6	H	-0.306
7	H	-0.306
8	H	-0.402

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

	x	y	z	Total
	3.315	0.059	0.000	3.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.657	-0.370	0.000
y	-0.370	-29.400	0.000
z	0.000	0.000	-29.140

Traceless
	x	y	z
x	3.612	-0.370	0.000
y	-0.370	-2.001	0.000
z	0.000	0.000	-1.611

Polar
3z²-r²	-3.223
x²-y²	3.742
xy	-0.370
xz	0.000
yz	0.000

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

	x	y	z
x	4.522	-0.021	0.000
y	-0.021	4.599	0.000
z	0.000	0.000	4.467

<r²> (average value of r²) Å²

<r²>	104.857
(<r²>)^1/2	10.240

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

using model chemistry: B3LYP/aug-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: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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