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 HF/6-311G*

	hartrees
Energy at 0K	-375.888285
Energy at 298.15K
HF Energy	-375.888285
Nuclear repulsion energy	193.252255

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 HF/6-311G*

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	3330	3012	69.28	31.47	0.08	0.14
2	A	3312	2995	10.18	96.39	0.56	0.72
3	A	3258	2947	25.78	97.05	0.09	0.17
4	A	1648	1490	7.04	6.59	0.73	0.85
5	A	1628	1473	16.47	2.40	0.36	0.53
6	A	1562	1413	34.92	4.19	0.74	0.85
7	A	1486	1344	35.83	2.24	0.75	0.85
8	A	1392	1259	19.01	7.68	0.73	0.84
9	A	1283	1160	127.39	4.43	0.73	0.84
10	A	1251	1131	75.76	4.20	0.71	0.83
11	A	1234	1116	186.31	1.02	0.17	0.30
12	A	1198	1084	95.35	4.53	0.51	0.68
13	A	995	900	45.20	4.82	0.33	0.49
14	A	633	573	6.50	1.59	0.41	0.58
15	A	519	470	26.06	0.59	0.73	0.85
16	A	465	421	6.74	1.49	0.50	0.66
17	A	268	242	10.76	0.05	0.54	0.70
18	A	128	116	10.79	0.01	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 12795.3 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 11572.1 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 HF/6-311G*

A	B	C
0.31228	0.12397	0.09584

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.582	-0.281
C2	0.466	0.020	0.322
F3	-1.856	0.118	0.152
F4	1.509	-0.754	-0.006
F5	0.685	1.236	-0.182
H6	-0.724	-0.522	-1.359
H7	-0.875	-1.611	0.033
H8	0.417	0.102	1.397

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5051	1.3586	2.3064	2.3334	1.0807	1.0806	2.1690
C2	1.5051		2.3301	1.3395	1.3347	2.1301	2.1311	1.0787
F3	1.3586	2.3301		3.4793	2.7960	1.9937	1.9909	2.5918
F4	2.3064	1.3395	3.4793		2.1614	2.6211	2.5334	1.9728
F5	2.3334	1.3347	2.7960	2.1614		2.5424	3.2534	1.9617
H6	1.0807	2.1301	1.9937	2.6211	2.5424		1.7735	3.0476
H7	1.0806	2.1311	1.9909	2.5334	3.2534	1.7735		2.5428
H8	2.1690	1.0787	2.5918	1.9728	1.9617	3.0476	2.5428

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	108.207	C1	C2	F5	110.364
C1	C2	H8	113.135	C2	C1	F3	108.803
C2	C1	H6	109.837	C2	C1	H7	109.920
F3	C1	H6	109.096	F3	C1	H7	108.876
F4	C2	F5	107.847	F4	C2	H8	108.860
F5	C2	H8	108.289	H6	C1	H7	110.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	0.427
3	F	-0.334
4	F	-0.315
5	F	-0.305
6	H	0.217
7	H	0.210
8	H	0.194

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

	x	y	z	Total
	-0.277	-1.629	0.434	1.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.895	1.825	1.606
y	1.825	-27.889	0.547
z	1.606	0.547	-24.375

Traceless
	x	y	z
x	-6.763	1.825	1.606
y	1.825	0.746	0.547
z	1.606	0.547	6.017

Polar
3z²-r²	12.035
x²-y²	-5.006
xy	1.825
xz	1.606
yz	0.547

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

	x	y	z
x	3.110	-0.030	-0.002
y	-0.030	3.180	0.037
z	-0.002	0.037	3.124

<r²> (average value of r²) Å²

<r²>	109.114
(<r²>)^1/2	10.446

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-375.885403
Energy at 298.15K
HF Energy	-375.885403
Nuclear repulsion energy	196.070097

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 HF/6-311G*

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'	3295	2980	70.43	87.07	0.14	0.25
2	A'	3247	2936	19.51	82.35	0.17	0.30
3	A'	1645	1488	9.75	4.99	0.72	0.84
4	A'	1601	1448	33.46	3.23	0.36	0.53
5	A'	1564	1414	35.40	2.55	0.73	0.85
6	A'	1306	1181	163.85	4.27	0.53	0.70
7	A'	1213	1097	30.08	3.56	0.75	0.86
8	A'	950	860	51.30	6.75	0.17	0.29
9	A'	826	747	70.37	2.45	0.54	0.71
10	A'	567	513	17.77	1.30	0.75	0.86
11	A'	256	231	2.82	0.12	0.43	0.60
12	A"	3302	2986	37.21	50.76	0.75	0.86
13	A"	1558	1409	44.75	1.64	0.75	0.86
14	A"	1411	1276	25.02	12.70	0.75	0.86
15	A"	1274	1152	128.02	1.45	0.75	0.86
16	A"	1063	961	79.32	3.05	0.75	0.86
17	A"	401	362	0.11	0.17	0.75	0.86
18	A"	125	113	2.90	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12800.7 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 11577.0 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 HF/6-311G*

A	B	C
0.25570	0.14252	0.11712

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.730	-0.830	0.000
C2	0.350	0.626	0.000
F3	-0.382	-1.602	0.000
F4	-0.382	0.916	1.079
F5	-0.382	0.916	-1.079
H6	1.309	-1.053	-0.886
H7	1.309	-1.053	0.886
H8	1.222	1.264	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5041	1.3543	2.3340	2.3340	1.0818	1.0818	2.1506
C2	1.5041		2.3449	1.3355	1.3355	2.1265	2.1265	1.0812
F3	1.3543	2.3449		2.7394	2.7394	1.9871	1.9871	3.2846
F4	2.3340	1.3355	2.7394		2.1573	3.2552	2.6026	1.9644
F5	2.3340	1.3355	2.7394	2.1573		2.6026	3.2552	1.9644
H6	1.0818	2.1265	1.9871	3.2552	2.6026		1.7720	2.4816
H7	1.0818	2.1265	1.9871	2.6026	3.2552	1.7720		2.4816
H8	2.1506	1.0812	3.2846	1.9644	1.9644	2.4816	2.4816

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	110.424	C1	C2	F5	110.424
C1	C2	H8	111.532	C2	C1	F3	110.129
C2	C1	H6	109.563	C2	C1	H7	109.563
F3	C1	H6	108.797	F3	C1	H7	108.797
F4	C2	F5	107.745	F4	C2	H8	108.299
F5	C2	H8	108.299	H6	C1	H7	109.974

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	0.431
3	F	-0.325
4	F	-0.307
5	F	-0.307
6	H	0.207
7	H	0.207
8	H	0.181

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

	x	y	z	Total
	3.526	0.145	0.000	3.529
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.929	-0.324	0.000
y	-0.324	-28.943	0.000
z	0.000	0.000	-28.593

Traceless
	x	y	z
x	3.839	-0.324	0.000
y	-0.324	-2.182	0.000
z	0.000	0.000	-1.657

Polar
3z²-r²	-3.314
x²-y²	4.014
xy	-0.324
xz	0.000
yz	0.000

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

	x	y	z
x	3.167	0.017	0.000
y	0.017	3.094	0.000
z	0.000	0.000	3.170

<r²> (average value of r²) Å²

<r²>	100.974
(<r²>)^1/2	10.049

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

using model chemistry: HF/6-311G*

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: HF/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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