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/STO-3G

	hartrees
Energy at 0K	-370.659407
Energy at 298.15K
HF Energy	-370.659407
Nuclear repulsion energy	186.592246

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/STO-3G

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	3668	2995	1.42	28.65	0.75	0.86
2	A	3553	2901	1.54	35.67	0.17	0.28
3	A	3530	2882	7.91	36.76	0.39	0.56
4	A	1793	1464	0.20	11.81	0.73	0.84
5	A	1699	1387	1.43	2.98	0.50	0.66
6	A	1653	1350	37.50	4.25	0.74	0.85
7	A	1539	1257	46.24	4.14	0.74	0.85
8	A	1432	1170	11.96	8.74	0.74	0.85
9	A	1387	1133	10.01	6.27	0.75	0.86
10	A	1360	1111	8.16	4.88	0.62	0.77
11	A	1322	1079	14.89	9.11	0.68	0.81
12	A	1219	995	6.81	5.00	0.29	0.45
13	A	1034	844	3.29	6.60	0.34	0.51
14	A	607	495	5.61	1.63	0.43	0.60
15	A	480	392	11.57	0.56	0.75	0.85
16	A	436	356	3.78	1.78	0.59	0.74
17	A	262	214	3.37	0.11	0.62	0.76
18	A	64	53	3.73	0.04	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 13518.5 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 11037.9 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/STO-3G

A	B	C
0.29241	0.11289	0.08818

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.842	-0.525	-0.339
C2	0.486	0.016	0.314
F3	-1.944	0.119	0.193
F4	1.531	-0.833	0.019
F5	0.800	1.264	-0.179
H6	-0.793	-0.370	-1.425
H7	-0.900	-1.605	-0.146
H8	0.353	0.077	1.415

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5752	1.3829	2.4192	2.4332	1.0982	1.0984	2.2062
C2	1.5752		2.4347	1.3787	1.3776	2.1931	2.1820	1.1105
F3	1.3829	2.4347		3.6070	2.9958	2.0446	2.0439	2.6026
F4	2.4192	1.3787	3.6070		2.2294	2.7752	2.5561	2.0403
F5	2.4332	1.3776	2.9958	2.2294		2.6003	3.3348	2.0366
H6	1.0982	2.1931	2.0446	2.7752	2.6003		1.7806	3.0953
H7	1.0984	2.1820	2.0439	2.5561	3.3348	1.7806		2.6152
H8	2.2062	1.1105	2.6026	2.0403	2.0366	3.0953	2.6152

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	109.786	C1	C2	F5	110.798
C1	C2	H8	109.236	C2	C1	F3	110.613
C2	C1	H6	108.929	C2	C1	H7	108.068
F3	C1	H6	110.460	F3	C1	H7	110.392
F4	C2	F5	107.965	F4	C2	H8	109.634
F5	C2	H8	109.403	H6	C1	H7	108.308

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.007
2	C	0.223
3	F	-0.141
4	F	-0.151
5	F	-0.150
6	H	0.074
7	H	0.073
8	H	0.065

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

	x	y	z	Total
	-0.294	-0.890	0.147	0.949
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.108	1.013	0.997
y	1.013	-25.172	0.331
z	0.997	0.331	-22.782

Traceless
	x	y	z
x	-4.131	1.013	0.997
y	1.013	0.273	0.331
z	0.997	0.331	3.858

Polar
3z²-r²	7.716
x²-y²	-2.936
xy	1.013
xz	0.997
yz	0.331

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

	x	y	z
x	1.982	-0.098	-0.086
y	-0.098	1.911	0.017
z	-0.086	0.017	1.711

<r²> (average value of r²) Å²

<r²>	115.004
(<r²>)^1/2	10.724

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-370.658677
Energy at 298.15K
HF Energy	-370.658677
Nuclear repulsion energy	189.378339

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/STO-3G

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'	3552	2901	2.62	39.10	0.12	0.22
2	A'	3523	2876	8.44	35.08	0.47	0.64
3	A'	1792	1463	1.22	11.04	0.74	0.85
4	A'	1671	1364	15.85	2.90	0.74	0.85
5	A'	1600	1306	24.35	4.19	0.72	0.84
6	A'	1379	1126	18.07	7.10	0.61	0.76
7	A'	1313	1072	6.23	4.24	0.72	0.84
8	A'	993	811	5.90	9.14	0.18	0.30
9	A'	794	648	22.73	2.77	0.63	0.77
10	A'	515	421	11.95	1.66	0.75	0.86
11	A'	233	190	0.99	0.24	0.59	0.74
12	A"	3666	2993	1.52	31.01	0.75	0.86
13	A"	1659	1355	43.12	0.49	0.75	0.86
14	A"	1452	1185	5.06	17.80	0.75	0.86
15	A"	1375	1123	3.30	2.88	0.75	0.86
16	A"	1103	901	4.39	4.08	0.75	0.86
17	A"	365	298	0.00	0.30	0.75	0.86
18	A"	78	64	1.12	0.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13531.3 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 11048.3 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/STO-3G

A	B	C
0.24141	0.13080	0.10757

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.877	0.000
C2	0.356	0.649	0.000
F3	-0.391	-1.678	0.000
F4	-0.391	0.965	1.115
F5	-0.391	0.965	-1.115
H6	1.349	-1.078	-0.890
H7	1.349	-1.078	0.890
H8	1.292	1.248	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5735	1.3831	2.4310	2.4310	1.0984	1.0984	2.1959
C2	1.5735		2.4444	1.3783	1.3783	2.1823	2.1823	1.1108
F3	1.3831	2.4444		2.8692	2.8692	2.0437	2.0437	3.3749
F4	2.4310	1.3783	2.8692		2.2299	3.3496	2.6927	2.0377
F5	2.4310	1.3783	2.8692	2.2299		2.6927	3.3496	2.0377
H6	1.0984	2.1823	2.0437	3.3496	2.6927		1.7800	2.4908
H7	1.0984	2.1823	2.0437	2.6927	3.3496	1.7800		2.4908
H8	2.1959	1.1108	3.3749	2.0377	2.0377	2.4908	2.4908

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	110.711	C1	C2	F5	110.711
C1	C2	H8	108.554	C2	C1	F3	111.366
C2	C1	H6	108.204	C2	C1	H7	108.204
F3	C1	H6	110.361	F3	C1	H7	110.361
F4	C2	F5	107.985	F4	C2	H8	109.432
F5	C2	H8	109.432	H6	C1	H7	108.248

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.008
2	C	0.224
3	F	-0.138
4	F	-0.149
5	F	-0.149
6	H	0.071
7	H	0.071
8	H	0.061

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

	x	y	z	Total
	2.130	0.019	0.000	2.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.052	-0.157	0.000
y	-0.157	-25.790	0.000
z	0.000	0.000	-25.509

Traceless
	x	y	z
x	2.597	-0.157	0.000
y	-0.157	-1.509	0.000
z	0.000	0.000	-1.088

Polar
3z²-r²	-2.177
x²-y²	2.738
xy	-0.157
xz	0.000
yz	0.000

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

	x	y	z
x	1.907	0.039	0.000
y	0.039	1.830	0.000
z	0.000	0.000	1.874

<r²> (average value of r²) Å²

<r²>	106.035
(<r²>)^1/2	10.297

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

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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