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 B3LYP/3-21G

	hartrees
Energy at 0K	-375.467553
Energy at 298.15K
HF Energy	-375.467553
Nuclear repulsion energy	187.798023

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 B3LYP/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	3135	3025	42.45	30.84	0.52	0.68
2	A	3107	2998	29.49	85.68	0.48	0.65
3	A	3083	2975	11.71	103.13	0.10	0.18
4	A	1569	1514	2.79	12.45	0.73	0.85
5	A	1473	1422	8.83	5.14	0.74	0.85
6	A	1458	1406	21.85	8.86	0.74	0.85
7	A	1375	1327	18.83	5.04	0.75	0.86
8	A	1284	1239	6.07	11.06	0.74	0.85
9	A	1159	1119	74.84	4.41	0.68	0.81
10	A	1137	1097	27.46	3.42	0.66	0.79
11	A	1115	1076	113.73	2.06	0.52	0.69
12	A	1079	1041	8.50	7.48	0.50	0.67
13	A	924	892	21.63	6.09	0.32	0.48
14	A	550	530	4.65	2.27	0.44	0.61
15	A	446	430	18.56	0.97	0.73	0.85
16	A	407	393	6.81	1.88	0.56	0.72
17	A	216	208	9.74	0.07	0.61	0.75
18	A	122	118	8.42	0.04	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11819.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 11404.6 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 B3LYP/3-21G

A	B	C
0.28847	0.11856	0.09087

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.758	-0.590	-0.309
C2	0.464	0.026	0.336
F3	-1.910	0.082	0.161
F4	1.555	-0.779	0.004
F5	0.673	1.301	-0.181
H6	-0.664	-0.488	-1.394
H7	-0.795	-1.649	-0.045
H8	0.359	0.090	1.421

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5130	1.4145	2.3416	2.3749	1.0935	1.0925	2.1686
C2	1.5130		2.3813	1.3965	1.3913	2.1283	2.1301	1.0914
F3	1.4145	2.3813		3.5742	2.8774	2.0727	2.0696	2.5955
F4	2.3416	1.3965	3.5742		2.2668	2.6388	2.5061	2.0477
F5	2.3749	1.3913	2.8774	2.2668		2.5415	3.2981	2.0324
H6	1.0935	2.1283	2.0727	2.6388	2.5415		1.7850	3.0501
H7	1.0925	2.1301	2.0696	2.5061	3.2981	1.7850		2.5504
H8	2.1686	1.0914	2.5955	2.0477	2.0324	3.0501	2.5504

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	107.121	C1	C2	F5	109.647
C1	C2	H8	111.725	C2	C1	F3	108.818
C2	C1	H6	108.412	C2	C1	H7	108.607
F3	C1	H6	110.824	F3	C1	H7	110.634
F4	C2	F5	108.804	F4	C2	H8	110.179
F5	C2	H8	109.303	H6	C1	H7	109.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	0.352
3	F	-0.288
4	F	-0.289
5	F	-0.282
6	H	0.221
7	H	0.207
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
	-0.187	-1.389	0.322	1.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.086	1.363	1.259
y	1.363	-27.464	0.571
z	1.259	0.571	-24.333

Traceless
	x	y	z
x	-6.187	1.363	1.259
y	1.363	0.745	0.571
z	1.259	0.571	5.442

Polar
3z²-r²	10.884
x²-y²	-4.622
xy	1.363
xz	1.259
yz	0.571

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

	x	y	z
x	3.015	-0.098	-0.054
y	-0.098	3.123	0.029
z	-0.054	0.029	2.961

<r²> (average value of r²) Å²

<r²>	113.651
(<r²>)^1/2	10.661

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-375.464263
Energy at 298.15K
HF Energy	-375.464263
Nuclear repulsion energy	190.492371

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 B3LYP/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'	3083	2975	61.94	111.58	0.04	0.07
2	A'	3064	2957	15.11	53.64	0.66	0.80
3	A'	1563	1508	2.60	13.34	0.74	0.85
4	A'	1495	1442	7.78	3.02	0.74	0.85
5	A'	1424	1374	26.14	9.00	0.69	0.82
6	A'	1166	1125	79.94	5.44	0.46	0.63
7	A'	1075	1037	7.57	3.14	0.71	0.83
8	A'	870	840	30.88	7.98	0.16	0.28
9	A'	733	707	37.37	3.37	0.53	0.69
10	A'	476	460	13.73	2.18	0.75	0.86
11	A'	216	209	1.94	0.15	0.53	0.70
12	A"	3113	3004	27.60	56.81	0.75	0.86
13	A"	1451	1400	32.70	2.22	0.75	0.86
14	A"	1314	1268	5.85	25.09	0.75	0.86
15	A"	1159	1118	56.49	0.78	0.75	0.86
16	A"	996	961	48.62	4.90	0.75	0.86
17	A"	340	328	0.00	0.24	0.75	0.86
18	A"	116	112	2.17	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11826.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 11411.5 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 B3LYP/3-21G

A	B	C
0.23383	0.13789	0.11176

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.758	-0.821	0.000
C2	0.363	0.639	0.000
F3	-0.396	-1.636	0.000
F4	-0.396	0.921	1.133
F5	-0.396	0.921	-1.133
H6	1.360	-1.018	-0.892
H7	1.360	-1.018	0.892
H8	1.257	1.270	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5129	1.4129	2.3775	2.3775	1.0940	1.0940	2.1503
C2	1.5129		2.3987	1.3928	1.3928	2.1295	2.1295	1.0940
F3	1.4129	2.3987		2.7969	2.7969	2.0644	2.0644	3.3437
F4	2.3775	1.3928	2.7969		2.2651	3.3083	2.6274	2.0345
F5	2.3775	1.3928	2.7969	2.2651		2.6274	3.3083	2.0345
H6	1.0940	2.1295	2.0644	3.3083	2.6274		1.7844	2.4581
H7	1.0940	2.1295	2.0644	2.6274	3.3083	1.7844		2.4581
H8	2.1503	1.0940	3.3437	2.0345	2.0345	2.4581	2.4581

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	109.746	C1	C2	F5	109.746
C1	C2	H8	110.104	C2	C1	F3	110.094
C2	C1	H6	108.480	C2	C1	H7	108.480
F3	C1	H6	110.228	F3	C1	H7	110.228
F4	C2	F5	108.813	F4	C2	H8	109.203
F5	C2	H8	109.203	H6	C1	H7	109.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.111
2	C	0.361
3	F	-0.281
4	F	-0.282
5	F	-0.282
6	H	0.204
7	H	0.204
8	H	0.186

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

	x	y	z	Total
	3.142	0.157	0.000	3.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.673	-0.251	0.000
y	-0.251	-28.565	0.000
z	0.000	0.000	-28.219

Traceless
	x	y	z
x	3.719	-0.251	0.000
y	-0.251	-2.119	0.000
z	0.000	0.000	-1.599

Polar
3z²-r²	-3.199
x²-y²	3.892
xy	-0.251
xz	0.000
yz	0.000

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

	x	y	z
x	3.108	0.071	0.000
y	0.071	2.968	0.000
z	0.000	0.000	3.117

<r²> (average value of r²) Å²

<r²>	104.955
(<r²>)^1/2	10.245

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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