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 wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-377.443075
Energy at 298.15K
HF Energy	-377.443075
Nuclear repulsion energy	190.653999

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 wB97X-D/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	3145	2996	25.89	45.24	0.73	0.84
2	A	3099	2952	32.07	103.71	0.30	0.46
3	A	3074	2928	17.44	113.81	0.08	0.15
4	A	1480	1410	2.52	8.24	0.73	0.85
5	A	1465	1395	21.06	3.07	0.43	0.60
6	A	1405	1338	26.72	4.71	0.73	0.85
7	A	1337	1274	23.54	2.44	0.75	0.86
8	A	1263	1204	14.78	7.72	0.73	0.84
9	A	1177	1122	99.49	5.14	0.73	0.85
10	A	1142	1088	97.46	2.54	0.70	0.82
11	A	1135	1081	163.21	0.66	0.20	0.33
12	A	1112	1060	22.05	4.97	0.49	0.66
13	A	917	873	33.55	4.23	0.35	0.52
14	A	583	555	4.14	1.81	0.44	0.61
15	A	476	453	18.91	0.73	0.74	0.85
16	A	430	410	5.09	1.61	0.54	0.70
17	A	243	232	8.14	0.07	0.58	0.74
18	A	114	109	7.80	0.02	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11798.0 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 11238.7 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 wB97X-D/cc-pVDZ

A	B	C
0.30283	0.12090	0.09335

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	-0.580	-0.288
C2	0.467	0.021	0.326
F3	-1.883	0.111	0.155
F4	1.526	-0.769	-0.004
F5	0.694	1.258	-0.181
H6	-0.712	-0.510	-1.385
H7	-0.860	-1.635	0.015
H8	0.407	0.102	1.423

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5130	1.3760	2.3299	2.3575	1.1010	1.1005	2.1903
C2	1.5130		2.3582	1.3615	1.3562	2.1445	2.1443	1.1016
F3	1.3760	2.3582		3.5247	2.8409	2.0314	2.0280	2.6180
F4	2.3299	1.3615	3.5247		2.1978	2.6427	2.5388	2.0115
F5	2.3575	1.3562	2.8409	2.1978		2.5598	3.2896	1.9980
H6	1.1010	2.1445	2.0314	2.6427	2.5598		1.8020	3.0839
H7	1.1005	2.1443	2.0280	2.5388	3.2896	1.8020		2.5694
H8	2.1903	1.1016	2.6180	2.0115	1.9980	3.0839	2.5694

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	108.179	C1	C2	F5	110.385
C1	C2	H8	112.855	C2	C1	F3	109.335
C2	C1	H6	109.235	C2	C1	H7	109.249
F3	C1	H6	109.691	F3	C1	H7	109.444
F4	C2	F5	107.940	F4	C2	H8	109.045
F5	C2	H8	108.318	H6	C1	H7	109.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.173
2	C	0.336
3	F	-0.241
4	F	-0.214
5	F	-0.205
6	H	0.058
7	H	0.051
8	H	0.042

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

	x	y	z	Total
	-0.260	-1.379	0.335	1.442
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.707	1.440	1.295
y	1.440	-27.323	0.500
z	1.295	0.500	-24.412

Traceless
	x	y	z
x	-5.840	1.440	1.295
y	1.440	0.736	0.500
z	1.295	0.500	5.103

Polar
3z²-r²	10.207
x²-y²	-4.384
xy	1.440
xz	1.295
yz	0.500

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

	x	y	z
x	3.415	-0.010	0.023
y	-0.010	3.438	0.051
z	0.023	0.051	3.372

<r²> (average value of r²) Å²

<r²>	111.169
(<r²>)^1/2	10.544

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-377.440484
Energy at 298.15K
HF Energy	-377.440484
Nuclear repulsion energy	193.383533

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 wB97X-D/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	2929	64.26	141.79	0.03	0.05
2	A'	3060	2915	8.25	56.52	0.64	0.78
3	A'	1476	1406	6.89	6.84	0.74	0.85
4	A'	1447	1378	34.87	3.40	0.30	0.46
5	A'	1412	1345	25.33	3.16	0.71	0.83
6	A'	1204	1146	127.52	4.31	0.48	0.65
7	A'	1121	1068	24.53	3.11	0.74	0.85
8	A'	886	844	36.03	5.98	0.19	0.32
9	A'	764	728	51.29	2.65	0.57	0.72
10	A'	521	496	12.29	1.55	0.75	0.86
11	A'	232	221	1.92	0.15	0.40	0.57
12	A"	3131	2983	23.00	59.75	0.75	0.86
13	A"	1399	1333	37.64	1.70	0.75	0.86
14	A"	1285	1224	19.51	14.07	0.75	0.86
15	A"	1157	1102	113.92	1.25	0.75	0.86
16	A"	962	916	57.67	2.66	0.75	0.86
17	A"	370	353	0.14	0.25	0.75	0.86
18	A"	110	105	1.95	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11805.5 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 11246.0 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 wB97X-D/cc-pVDZ

A	B	C
0.24790	0.13907	0.11400

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	-0.835	0.000
C2	0.355	0.628	0.000
F3	-0.387	-1.626	0.000
F4	-0.387	0.928	1.097
F5	-0.387	0.928	-1.097
H6	1.333	-1.050	-0.899
H7	1.333	-1.050	0.899
H8	1.253	1.271	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5114	1.3723	2.3591	2.3591	1.1016	1.1016	2.1681
C2	1.5114		2.3732	1.3576	1.3576	2.1404	2.1404	1.1040
F3	1.3723	2.3732		2.7788	2.7788	2.0246	2.0246	3.3284
F4	2.3591	1.3576	2.7788		2.1934	3.2943	2.6281	2.0027
F5	2.3591	1.3576	2.7788	2.1934		2.6281	3.2943	2.0027
H6	1.1016	2.1404	2.0246	3.2943	2.6281		1.7989	2.4898
H7	1.1016	2.1404	2.0246	2.6281	3.2943	1.7989		2.4898
H8	2.1681	1.1040	3.3284	2.0027	2.0027	2.4898	2.4898

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	110.513	C1	C2	F5	110.513
C1	C2	H8	111.029	C2	C1	F3	110.667
C2	C1	H6	108.987	C2	C1	H7	108.987
F3	C1	H6	109.354	F3	C1	H7	109.354
F4	C2	F5	107.769	F4	C2	H8	108.459
F5	C2	H8	108.459	H6	C1	H7	109.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.183
2	C	0.341
3	F	-0.233
4	F	-0.207
5	F	-0.207
6	H	0.049
7	H	0.049
8	H	0.027

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

	x	y	z	Total
	3.012	0.066	0.000	3.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.736	-0.279	0.000
y	-0.279	-28.412	0.000
z	0.000	0.000	-27.982

Traceless
	x	y	z
x	3.461	-0.279	0.000
y	-0.279	-2.053	0.000
z	0.000	0.000	-1.408

Polar
3z²-r²	-2.816
x²-y²	3.676
xy	-0.279
xz	0.000
yz	0.000

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

	x	y	z
x	3.430	0.006	0.000
y	0.006	3.425	0.000
z	0.000	0.000	3.412

<r²> (average value of r²) Å²

<r²>	102.957
(<r²>)^1/2	10.147

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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