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/3-21G*

	hartrees
Energy at 0K	-373.749714
Energy at 298.15K
HF Energy	-373.749714
Nuclear repulsion energy	190.197405

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/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	3366	3038	38.20	38.63	0.12	0.21
2	A	3341	3016	8.54	77.53	0.69	0.82
3	A	3290	2969	8.48	90.18	0.11	0.20
4	A	1688	1523	3.22	10.86	0.75	0.86
5	A	1599	1443	15.16	3.14	0.73	0.84
6	A	1579	1425	29.14	7.08	0.75	0.85
7	A	1496	1350	25.93	3.78	0.75	0.86
8	A	1386	1251	15.39	10.34	0.72	0.84
9	A	1276	1151	106.42	5.47	0.75	0.86
10	A	1233	1113	63.80	7.36	0.75	0.86
11	A	1216	1098	77.80	1.82	0.19	0.32
12	A	1176	1061	35.07	7.85	0.45	0.62
13	A	999	902	27.70	7.19	0.28	0.44
14	A	596	538	8.22	2.15	0.36	0.53
15	A	487	440	29.72	0.71	0.75	0.86
16	A	444	401	9.27	1.88	0.50	0.67
17	A	246	222	14.90	0.06	0.58	0.73
18	A	123	111	13.29	0.03	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12769.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 11525.8 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/3-21G*

A	B	C
0.29693	0.12106	0.09323

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.760	-0.573	-0.324
C2	0.453	0.022	0.328
F3	-1.885	0.093	0.174
F4	1.525	-0.780	0.014
F5	0.694	1.272	-0.182
H6	-0.697	-0.443	-1.391
H7	-0.819	-1.619	-0.079
H8	0.350	0.091	1.393

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5010	1.3994	2.3196	2.3538	1.0766	1.0757	2.1497
C2	1.5010		2.3451	1.3754	1.3713	2.1205	2.1166	1.0714
F3	1.3994	2.3451		3.5245	2.8583	2.0367	2.0328	2.5464
F4	2.3196	1.3754	3.5245		2.2228	2.6507	2.4921	2.0103
F5	2.3538	1.3713	2.8583	2.2228		2.5179	3.2649	1.9978
H6	1.0766	2.1205	2.0367	2.6507	2.5179		1.7657	3.0217
H7	1.0757	2.1166	2.0328	2.4921	3.2649	1.7657		2.5415
H8	2.1497	1.0714	2.5464	2.0103	1.9978	3.0217	2.5415

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	107.416	C1	C2	F5	109.985
C1	C2	H8	112.292	C2	C1	F3	107.859
C2	C1	H6	109.602	C2	C1	H7	109.352
F3	C1	H6	109.999	F3	C1	H7	109.742
F4	C2	F5	108.051	F4	C2	H8	109.870
F5	C2	H8	109.129	H6	C1	H7	110.247

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.076
2	C	0.544
3	F	-0.394
4	F	-0.401
5	F	-0.394
6	H	0.250
7	H	0.233
8	H	0.238

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

	x	y	z	Total
	-0.321	-1.753	0.364	1.819
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.849	1.837	1.769
y	1.837	-28.165	0.740
z	1.769	0.740	-24.042

Traceless
	x	y	z
x	-7.746	1.837	1.769
y	1.837	0.780	0.740
z	1.769	0.740	6.965

Polar
3z²-r²	13.930
x²-y²	-5.684
xy	1.837
xz	1.769
yz	0.740

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

	x	y	z
x	2.686	-0.079	-0.045
y	-0.079	2.821	0.017
z	-0.045	0.017	2.722

<r²> (average value of r²) Å²

<r²>	111.816
(<r²>)^1/2	10.574

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-373.745198
Energy at 298.15K
HF Energy	-373.745198
Nuclear repulsion energy	193.173145

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/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'	3333	3009	47.92	77.93	0.18	0.30
2	A'	3279	2960	9.89	77.04	0.19	0.32
3	A'	1683	1519	2.32	11.81	0.75	0.86
4	A'	1612	1455	13.25	1.48	0.75	0.86
5	A'	1554	1403	29.69	5.78	0.67	0.80
6	A'	1278	1154	103.98	7.42	0.53	0.69
7	A'	1173	1059	7.88	4.10	0.75	0.86
8	A'	938	847	45.40	10.25	0.14	0.24
9	A'	790	713	58.12	3.46	0.50	0.67
10	A'	518	467	22.54	1.78	0.75	0.86
11	A'	235	212	3.03	0.14	0.50	0.67
12	A"	3329	3005	18.55	51.75	0.75	0.86
13	A"	1581	1427	43.13	1.95	0.75	0.86
14	A"	1423	1284	14.53	22.04	0.75	0.86
15	A"	1274	1150	68.51	1.86	0.75	0.86
16	A"	1087	981	47.49	4.63	0.75	0.86
17	A"	375	338	0.02	0.20	0.75	0.86
18	A"	118	107	3.65	0.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12789.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 11543.3 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/3-21G*

A	B	C
0.24113	0.14156	0.11520

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.757	-0.815	0.000
C2	0.361	0.631	0.000
F3	-0.393	-1.609	0.000
F4	-0.393	0.909	1.112
F5	-0.393	0.909	-1.112
H6	1.337	-1.026	-0.883
H7	1.337	-1.026	0.883
H8	1.226	1.267	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.4995	1.3972	2.3518	2.3518	1.0770	1.0770	2.1337
C2	1.4995		2.3633	1.3719	1.3719	2.1161	2.1161	1.0734
F3	1.3972	2.3633		2.7525	2.7525	2.0275	2.0275	3.2996
F4	2.3518	1.3719	2.7525		2.2247	3.2733	2.6053	1.9963
F5	2.3518	1.3719	2.7525	2.2247		2.6053	3.2733	1.9963
H6	1.0770	2.1161	2.0275	3.2733	2.6053		1.7653	2.4589
H7	1.0770	2.1161	2.0275	2.6053	3.2733	1.7653		2.4589
H8	2.1337	1.0734	3.2996	1.9963	1.9963	2.4589	2.4589

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	109.897	C1	C2	F5	109.897
C1	C2	H8	110.969	C2	C1	F3	109.299
C2	C1	H6	109.338	C2	C1	H7	109.338
F3	C1	H6	109.384	F3	C1	H7	109.384
F4	C2	F5	108.351	F4	C2	H8	108.836
F5	C2	H8	108.836	H6	C1	H7	110.081

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.057
2	C	0.554
3	F	-0.383
4	F	-0.392
5	F	-0.392
6	H	0.229
7	H	0.229
8	H	0.213

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

	x	y	z	Total
	4.030	0.220	0.000	4.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.616	-0.338	0.000
y	-0.338	-29.206	0.000
z	0.000	0.000	-29.039

Traceless
	x	y	z
x	4.507	-0.338	0.000
y	-0.338	-2.379	0.000
z	0.000	0.000	-2.128

Polar
3z²-r²	-4.255
x²-y²	4.590
xy	-0.338
xz	0.000
yz	0.000

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

	x	y	z
x	2.794	0.070	0.000
y	0.070	2.664	0.000
z	0.000	0.000	2.841

<r²> (average value of r²) Å²

<r²>	102.789
(<r²>)^1/2	10.139

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

using model chemistry: HF/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: HF/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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