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 B1B95/3-21G

	hartrees
Energy at 0K	-375.366790
Energy at 298.15K
HF Energy	-375.366790
Nuclear repulsion energy	188.846760

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 B1B95/3-21G

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	3175	3037	33.79	30.79	0.54	0.70
2	A	3146	3010	25.96	86.07	0.45	0.62
3	A	3116	2981	9.78	99.94	0.10	0.18
4	A	1570	1502	3.45	11.98	0.74	0.85
5	A	1481	1417	11.83	4.84	0.74	0.85
6	A	1465	1401	21.97	8.11	0.74	0.85
7	A	1381	1321	17.45	4.71	0.75	0.86
8	A	1291	1235	7.82	10.76	0.73	0.85
9	A	1183	1132	99.27	4.72	0.73	0.85
10	A	1153	1103	17.11	3.91	0.70	0.82
11	A	1140	1091	103.28	1.85	0.44	0.61
12	A	1103	1056	8.22	7.46	0.47	0.64
13	A	937	897	19.53	5.95	0.32	0.49
14	A	554	530	4.94	2.18	0.45	0.62
15	A	446	426	19.00	0.95	0.74	0.85
16	A	410	392	7.95	1.78	0.56	0.72
17	A	212	203	10.50	0.06	0.60	0.75
18	A	124	118	9.07	0.04	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11943.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11426.2 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 B1B95/3-21G

A	B	C
0.29184	0.11992	0.09197

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.754	-0.586	-0.308
C2	0.460	0.026	0.336
F3	-1.899	0.083	0.160
F4	1.544	-0.776	0.004
F5	0.673	1.292	-0.181
H6	-0.660	-0.482	-1.390
H7	-0.793	-1.643	-0.045
H8	0.357	0.091	1.417

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5048	1.4069	2.3269	2.3621	1.0904	1.0894	2.1612
C2	1.5048		2.3668	1.3884	1.3833	2.1194	2.1215	1.0882
F3	1.4069	2.3668		3.5523	2.8624	2.0633	2.0601	2.5830
F4	2.3269	1.3884	3.5523		2.2509	2.6244	2.4933	2.0388
F5	2.3621	1.3833	2.8624	2.2509		2.5272	3.2830	2.0235
H6	1.0904	2.1194	2.0633	2.6244	2.5272		1.7812	3.0402
H7	1.0894	2.1215	2.0601	2.4933	3.2830	1.7812		2.5428
H8	2.1612	1.0882	2.5830	2.0388	2.0235	3.0402	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	107.008	C1	C2	F5	109.670
C1	C2	H8	111.912	C2	C1	F3	108.702
C2	C1	H6	108.441	C2	C1	H7	108.667
F3	C1	H6	110.786	F3	C1	H7	110.589
F4	C2	F5	108.604	F4	C2	H8	110.232
F5	C2	H8	109.341	H6	C1	H7	109.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.158
2	C	0.346
3	F	-0.298
4	F	-0.299
5	F	-0.292
6	H	0.243
7	H	0.228
8	H	0.230

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

	x	y	z	Total
	-0.202	-1.450	0.341	1.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.197	1.425	1.317
y	1.425	-27.418	0.595
z	1.317	0.595	-24.154

Traceless
	x	y	z
x	-6.411	1.425	1.317
y	1.425	0.757	0.595
z	1.317	0.595	5.654

Polar
3z²-r²	11.307
x²-y²	-4.779
xy	1.425
xz	1.317
yz	0.595

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

	x	y	z
x	2.960	-0.088	-0.047
y	-0.088	3.075	0.028
z	-0.047	0.028	2.930

<r²> (average value of r²) Å²

<r²>	112.526
(<r²>)^1/2	10.608

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-375.363244
Energy at 298.15K
HF Energy	-375.363244
Nuclear repulsion energy	191.617603

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 B1B95/3-21G

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'	3119	2984	57.68	106.54	0.06	0.11
2	A'	3100	2966	9.71	56.61	0.51	0.68
3	A'	1564	1496	3.17	12.84	0.74	0.85
4	A'	1498	1433	6.30	2.68	0.74	0.85
5	A'	1436	1374	28.48	8.04	0.69	0.81
6	A'	1193	1141	80.76	6.03	0.46	0.63
7	A'	1099	1051	8.64	3.18	0.71	0.83
8	A'	887	849	30.23	7.97	0.16	0.28
9	A'	741	708	39.47	3.20	0.55	0.71
10	A'	479	458	15.08	2.11	0.75	0.86
11	A'	211	202	1.99	0.13	0.53	0.69
12	A"	3154	3017	22.06	55.23	0.75	0.86
13	A"	1459	1396	34.34	1.84	0.75	0.86
14	A"	1323	1265	7.88	24.54	0.75	0.86
15	A"	1178	1127	63.55	1.20	0.75	0.86
16	A"	1008	964	38.74	4.51	0.75	0.86
17	A"	339	324	0.02	0.23	0.75	0.86
18	A"	115	110	2.38	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11950.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11432.7 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 B1B95/3-21G

A	B	C
0.23660	0.13965	0.11331

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.755	-0.817	0.000
C2	0.363	0.635	0.000
F3	-0.395	-1.624	0.000
F4	-0.395	0.915	1.125
F5	-0.395	0.915	-1.125
H6	1.354	-1.015	-0.890
H7	1.354	-1.015	0.890
H8	1.252	1.267	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5044	1.4053	2.3636	2.3636	1.0909	1.0909	2.1425
C2	1.5044		2.3830	1.3847	1.3847	2.1210	2.1210	1.0908
F3	1.4053	2.3830		2.7765	2.7765	2.0547	2.0547	3.3274
F4	2.3636	1.3847	2.7765		2.2492	3.2928	2.6148	2.0254
F5	2.3636	1.3847	2.7765	2.2492		2.6148	3.2928	2.0254
H6	1.0909	2.1210	2.0547	3.2928	2.6148		1.7807	2.4519
H7	1.0909	2.1210	2.0547	2.6148	3.2928	1.7807		2.4519
H8	2.1425	1.0908	3.3274	2.0254	2.0254	2.4519	2.4519

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	109.725	C1	C2	F5	109.725
C1	C2	H8	110.276	C2	C1	F3	109.924
C2	C1	H6	108.568	C2	C1	H7	108.568
F3	C1	H6	110.167	F3	C1	H7	110.167
F4	C2	F5	108.616	F4	C2	H8	109.235
F5	C2	H8	109.235	H6	C1	H7	109.410

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.139
2	C	0.356
3	F	-0.290
4	F	-0.292
5	F	-0.292
6	H	0.225
7	H	0.225
8	H	0.208

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

	x	y	z	Total
	3.288	0.164	0.000	3.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.516	-0.259	0.000
y	-0.259	-28.509	0.000
z	0.000	0.000	-28.194

Traceless
	x	y	z
x	3.836	-0.259	0.000
y	-0.259	-2.154	0.000
z	0.000	0.000	-1.681

Polar
3z²-r²	-3.362
x²-y²	3.993
xy	-0.259
xz	0.000
yz	0.000

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

	x	y	z
x	3.059	0.067	0.000
y	0.067	2.926	0.000
z	0.000	0.000	3.071

<r²> (average value of r²) Å²

<r²>	103.806
(<r²>)^1/2	10.189

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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