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/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.395803
Energy at 298.15K
HF Energy	-377.395803
Nuclear repulsion energy	188.060385

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/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	3083	3083	21.92	37.74	0.72	0.84
2	A	3040	3040	24.91	103.24	0.26	0.41
3	A	3012	3012	20.31	134.64	0.05	0.10
4	A	1436	1436	5.14	4.18	0.73	0.84
5	A	1391	1391	9.73	1.62	0.60	0.75
6	A	1335	1335	13.17	2.51	0.74	0.85
7	A	1285	1285	8.55	1.53	0.75	0.86
8	A	1220	1220	9.06	3.66	0.68	0.81
9	A	1099	1099	63.97	3.91	0.71	0.83
10	A	1089	1089	23.89	2.19	0.09	0.17
11	A	1027	1027	272.44	0.27	0.46	0.63
12	A	1011	1011	29.49	7.55	0.41	0.58
13	A	864	864	48.83	4.88	0.27	0.42
14	A	546	546	2.89	2.33	0.24	0.38
15	A	458	458	18.31	0.66	0.72	0.84
16	A	405	405	4.22	1.49	0.44	0.61
17	A	239	239	7.63	0.09	0.54	0.70
18	A	112	112	7.80	0.06	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11325.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11325.0 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/aug-cc-pVDZ

A	B	C
0.29368	0.11782	0.09084

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	-0.589	-0.298
C2	0.466	0.020	0.330
F3	-1.909	0.108	0.159
F4	1.548	-0.782	-0.003
F5	0.702	1.279	-0.183
H6	-0.733	-0.506	-1.396
H7	-0.873	-1.643	0.012
H8	0.417	0.106	1.429

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5236	1.4026	2.3558	2.3882	1.1020	1.1023	2.2139
C2	1.5236		2.3829	1.3874	1.3799	2.1668	2.1591	1.1031
F3	1.4026	2.3829		3.5735	2.8821	2.0440	2.0399	2.6503
F4	2.3558	1.3874	3.5735		2.2347	2.6871	2.5702	2.0290
F5	2.3882	1.3799	2.8821	2.2347		2.5921	3.3255	2.0141
H6	1.1020	2.1668	2.0440	2.6871	2.5921		1.8145	3.1109
H7	1.1023	2.1591	2.0399	2.5702	3.3255	1.8145		2.5947
H8	2.2139	1.1031	2.6503	2.0290	2.0141	3.1109	2.5947

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	107.957	C1	C2	F5	110.578
C1	C2	H8	113.925	C2	C1	F3	108.969
C2	C1	H6	110.197	C2	C1	H7	109.571
F3	C1	H6	108.802	F3	C1	H7	108.449
F4	C2	F5	107.715	F4	C2	H8	108.583
F5	C2	H8	107.899	H6	C1	H7	110.807

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.852
2	C	1.216
3	F	-0.419
4	F	-0.434
5	F	-0.425
6	H	-0.225
7	H	-0.212
8	H	-0.352

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

	x	y	z	Total
	-0.302	-1.459	0.339	1.528
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.889	1.681	1.567
y	1.681	-28.284	0.530
z	1.567	0.530	-25.102

Traceless
	x	y	z
x	-6.197	1.681	1.567
y	1.681	0.712	0.530
z	1.567	0.530	5.485

Polar
3z²-r²	10.970
x²-y²	-4.606
xy	1.681
xz	1.567
yz	0.530

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

	x	y	z
x	4.952	-0.065	-0.021
y	-0.065	4.743	0.066
z	-0.021	0.066	4.412

<r²> (average value of r²) Å²

<r²>	114.295
(<r²>)^1/2	10.691

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.393785
Energy at 298.15K
HF Energy	-377.393785
Nuclear repulsion energy	190.640896

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/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'	3007	3007	66.04	173.84	0.03	0.06
2	A'	2994	2994	1.74	58.07	0.47	0.64
3	A'	1429	1429	6.23	4.06	0.72	0.84
4	A'	1373	1373	11.32	2.13	0.37	0.54
5	A'	1349	1349	20.76	2.19	0.61	0.75
6	A'	1126	1126	116.79	3.96	0.14	0.25
7	A'	1039	1039	33.12	3.75	0.74	0.85
8	A'	833	833	33.36	7.99	0.10	0.19
9	A'	726	726	50.64	2.80	0.44	0.61
10	A'	487	487	9.49	1.20	0.73	0.84
11	A'	227	227	1.40	0.25	0.38	0.55
12	A"	3061	3061	18.76	55.23	0.75	0.86
13	A"	1321	1321	15.43	1.19	0.75	0.86
14	A"	1235	1235	13.55	6.83	0.75	0.86
15	A"	1066	1066	105.00	1.37	0.75	0.86
16	A"	898	898	97.85	2.77	0.75	0.86
17	A"	359	359	0.52	0.30	0.75	0.86
18	A"	113	113	1.82	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11322.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11322.2 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/aug-cc-pVDZ

A	B	C
0.24114	0.13477	0.11028

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	-0.842	0.000
C2	0.362	0.631	0.000
F3	-0.391	-1.656	0.000
F4	-0.391	0.946	1.114
F5	-0.391	0.946	-1.114
H6	1.334	-1.063	-0.905
H7	1.334	-1.063	0.905
H8	1.260	1.277	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5220	1.3954	2.3926	2.3926	1.1036	1.1036	2.1818
C2	1.5220		2.4081	1.3812	1.3812	2.1528	2.1528	1.1063
F3	1.3954	2.4081		2.8306	2.8306	2.0366	2.0366	3.3660
F4	2.3926	1.3812	2.8306		2.2289	3.3302	2.6561	2.0192
F5	2.3926	1.3812	2.8306	2.2289		2.6561	3.3302	2.0192
H6	1.1036	2.1528	2.0366	3.3302	2.6561		1.8103	2.5101
H7	1.1036	2.1528	2.0366	2.6561	3.3302	1.8103		2.5101
H8	2.1818	1.1063	3.3660	2.0192	2.0192	2.5101	2.5101

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	110.908	C1	C2	F5	110.908
C1	C2	H8	111.242	C2	C1	F3	111.189
C2	C1	H6	109.119	C2	C1	H7	109.119
F3	C1	H6	108.602	F3	C1	H7	108.602
F4	C2	F5	107.583	F4	C2	H8	108.027
F5	C2	H8	108.027	H6	C1	H7	110.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.867
2	C	1.246
3	F	-0.421
4	F	-0.435
5	F	-0.435
6	H	-0.239
7	H	-0.239
8	H	-0.344

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

	x	y	z	Total
	3.168	0.039	0.000	3.168
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.587	-0.365	0.000
y	-0.365	-29.298	0.000
z	0.000	0.000	-28.962

Traceless
	x	y	z
x	3.543	-0.365	0.000
y	-0.365	-2.023	0.000
z	0.000	0.000	-1.520

Polar
3z²-r²	-3.039
x²-y²	3.710
xy	-0.365
xz	0.000
yz	0.000

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

	x	y	z
x	4.702	-0.029	0.000
y	-0.029	4.806	0.000
z	0.000	0.000	4.645

<r²> (average value of r²) Å²

<r²>	106.147
(<r²>)^1/2	10.303

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

using model chemistry: B97D3/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: B97D3/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)