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 B97D3/6-31G

	hartrees
Energy at 0K	-377.249873
Energy at 298.15K
HF Energy	-377.249873
Nuclear repulsion energy	185.432946

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 B97D3/6-31G

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	3116	3116	36.47	29.90	0.60	0.75
2	A	3090	3090	19.23	116.32	0.37	0.54
3	A	3042	3042	15.86	109.88	0.09	0.16
4	A	1514	1514	3.54	11.19	0.72	0.84
5	A	1423	1423	4.57	5.30	0.74	0.85
6	A	1385	1385	19.62	7.57	0.75	0.85
7	A	1320	1320	12.96	4.28	0.75	0.86
8	A	1232	1232	6.06	11.28	0.74	0.85
9	A	1120	1120	13.46	3.09	0.65	0.79
10	A	1092	1092	61.44	5.22	0.61	0.76
11	A	1020	1020	180.09	0.69	0.31	0.48
12	A	994	994	7.34	9.01	0.45	0.62
13	A	881	881	44.78	6.35	0.34	0.51
14	A	526	526	5.36	2.86	0.40	0.57
15	A	453	453	21.51	1.41	0.72	0.84
16	A	393	393	7.22	2.23	0.61	0.76
17	A	230	230	11.17	0.13	0.62	0.77
18	A	122	122	10.41	0.07	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11477.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11477.0 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 B97D3/6-31G

A	B	C
0.28148	0.11572	0.08861

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

Geometric Data calculated at B97D3/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.759	-0.604	-0.310
C2	0.459	0.022	0.341
F3	-1.932	0.083	0.161
F4	1.582	-0.785	0.000
F5	0.677	1.319	-0.183
H6	-0.697	-0.503	-1.399
H7	-0.833	-1.660	-0.025
H8	0.401	0.102	1.431

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5160	1.4390	2.3680	2.4033	1.0962	1.0966	2.2077
C2	1.5160		2.3985	1.4248	1.4157	2.1543	2.1531	1.0948
F3	1.4390	2.3985		3.6233	2.9076	2.0747	2.0693	2.6564
F4	2.3680	1.4248	3.6233		2.2985	2.6894	2.5688	2.0566
F5	2.4033	1.4157	2.9076	2.2985		2.5857	3.3442	2.0412
H6	1.0962	2.1543	2.0747	2.6894	2.5857		1.8020	3.0958
H7	1.0966	2.1531	2.0693	2.5688	3.3442	1.8020		2.5980
H8	2.2077	1.0948	2.6564	2.0566	2.0412	3.0958	2.5980

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	107.221	C1	C2	F5	110.070
C1	C2	H8	114.508	C2	C1	F3	108.493
C2	C1	H6	110.081	C2	C1	H7	109.956
F3	C1	H6	109.095	F3	C1	H7	108.642
F4	C2	F5	108.028	F4	C2	H8	108.719
F5	C2	H8	108.114	H6	C1	H7	110.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.008
2	C	0.383
3	F	-0.320
4	F	-0.300
5	F	-0.290
6	H	0.186
7	H	0.173
8	H	0.176

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

	x	y	z	Total
	-0.278	-1.656	0.375	1.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.259	1.719	1.602
y	1.719	-27.833	0.684
z	1.602	0.684	-24.251

Traceless
	x	y	z
x	-7.217	1.719	1.602
y	1.719	0.922	0.684
z	1.602	0.684	6.295

Polar
3z²-r²	12.590
x²-y²	-5.427
xy	1.719
xz	1.602
yz	0.684

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

	x	y	z
x	3.481	-0.148	-0.070
y	-0.148	3.503	0.022
z	-0.070	0.022	3.151

<r²> (average value of r²) Å²

<r²>	116.379
(<r²>)^1/2	10.788

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B97D3/6-31G

	hartrees
Energy at 0K	-377.246262
Energy at 298.15K
HF Energy	-377.246262
Nuclear repulsion energy	188.081629

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 B97D3/6-31G

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'	3046	3046	58.61	123.63	0.09	0.16
2	A'	3023	3023	9.14	80.00	0.29	0.45
3	A'	1509	1509	3.32	11.78	0.71	0.83
4	A'	1426	1426	6.62	2.13	0.71	0.83
5	A'	1373	1373	24.46	9.59	0.71	0.83
6	A'	1116	1116	77.85	5.42	0.39	0.56
7	A'	1013	1013	10.65	3.30	0.70	0.82
8	A'	844	844	41.46	7.64	0.11	0.20
9	A'	712	712	48.04	4.44	0.57	0.72
10	A'	455	455	13.55	2.64	0.75	0.86
11	A'	224	224	2.13	0.28	0.57	0.73
12	A"	3088	3088	25.26	63.45	0.75	0.86
13	A"	1372	1372	22.56	2.32	0.75	0.86
14	A"	1247	1247	7.30	23.18	0.75	0.86
15	A"	1093	1093	53.01	0.27	0.75	0.86
16	A"	922	922	88.52	5.42	0.75	0.86
17	A"	354	354	0.19	0.45	0.75	0.86
18	A"	114	114	2.71	0.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11464.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11464.1 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 B97D3/6-31G

A	B	C
0.22848	0.13405	0.10850

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

Geometric Data calculated at B97D3/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.766	-0.828	0.000
C2	0.374	0.636	0.000
F3	-0.400	-1.662	0.000
F4	-0.400	0.939	1.148
F5	-0.400	0.939	-1.148
H6	1.354	-1.049	-0.900
H7	1.354	-1.049	0.900
H8	1.251	1.298	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5151	1.4333	2.4078	2.4078	1.0979	1.0979	2.1801
C2	1.5151		2.4249	1.4173	1.4173	2.1474	2.1474	1.0985
F3	1.4333	2.4249		2.8431	2.8431	2.0644	2.0644	3.3891
F4	2.4078	1.4173	2.8431		2.2958	3.3503	2.6633	2.0426
F5	2.4078	1.4173	2.8431	2.2958		2.6633	3.3503	2.0426
H6	1.0979	2.1474	2.0644	3.3503	2.6633		1.7994	2.5158
H7	1.0979	2.1474	2.0644	2.6633	3.3503	1.7994		2.5158
H8	2.1801	1.0985	3.3891	2.0426	2.0426	2.5158	2.5158

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	110.343	C1	C2	F5	110.343
C1	C2	H8	112.064	C2	C1	F3	110.630
C2	C1	H6	109.497	C2	C1	H7	109.497
F3	C1	H6	108.566	F3	C1	H7	108.566
F4	C2	F5	108.174	F4	C2	H8	107.894
F5	C2	H8	107.894	H6	C1	H7	110.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.008
2	C	0.389
3	F	-0.310
4	F	-0.291
5	F	-0.291
6	H	0.170
7	H	0.170
8	H	0.156

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

	x	y	z	Total
	3.657	0.118	0.000	3.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.675	-0.358	0.000
y	-0.358	-29.065	0.000
z	0.000	0.000	-28.754

Traceless
	x	y	z
x	4.234	-0.358	0.000
y	-0.358	-2.350	0.000
z	0.000	0.000	-1.884

Polar
3z²-r²	-3.767
x²-y²	4.390
xy	-0.358
xz	0.000
yz	0.000

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

	x	y	z
x	3.414	0.061	0.000
y	0.061	3.336	0.000
z	0.000	0.000	3.494

<r²> (average value of r²) Å²

<r²>	107.578
(<r²>)^1/2	10.372

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

using model chemistry: B97D3/6-31G

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: B97D3/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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