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/6-31G*

	hartrees
Energy at 0K	-375.785899
Energy at 298.15K
HF Energy	-375.785899
Nuclear repulsion energy	193.049441

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/6-31G*

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	3345	3005	67.56	27.44	0.08	0.15
2	A	3327	2990	9.91	100.44	0.54	0.70
3	A	3274	2942	22.42	92.66	0.10	0.18
4	A	1664	1495	5.01	8.43	0.75	0.86
5	A	1632	1466	16.86	2.26	0.45	0.63
6	A	1570	1411	39.48	4.26	0.75	0.85
7	A	1492	1341	40.44	2.67	0.75	0.86
8	A	1386	1246	18.65	8.89	0.73	0.84
9	A	1292	1161	125.79	4.62	0.73	0.84
10	A	1259	1131	119.46	4.81	0.75	0.86
11	A	1244	1118	101.29	1.51	0.17	0.29
12	A	1211	1088	77.43	5.20	0.46	0.63
13	A	1003	902	39.14	5.56	0.31	0.48
14	A	626	563	6.14	1.45	0.37	0.54
15	A	521	468	24.48	0.57	0.73	0.84
16	A	462	415	6.94	1.37	0.47	0.64
17	A	263	236	10.09	0.04	0.49	0.65
18	A	128	115	9.48	0.00	0.68	0.81

Unscaled Zero Point Vibrational Energy (zpe) 12850.3 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 11546.0 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/6-31G*

A	B	C
0.30459	0.12207	0.09406

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	-0.593	-0.276
C2	0.466	0.021	0.326
F3	-1.854	0.114	0.148
F4	1.518	-0.745	-0.009
F5	0.666	1.242	-0.183
H6	-0.710	-0.547	-1.354
H7	-0.868	-1.620	0.046
H8	0.417	0.101	1.400

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5059	1.3622	2.3084	2.3322	1.0807	1.0807	2.1683
C2	1.5059		2.3286	1.3434	1.3384	2.1284	2.1331	1.0780
F3	1.3622	2.3286		3.4830	2.7807	2.0006	1.9974	2.5930
F4	2.3084	1.3434	3.4830		2.1688	2.6105	2.5421	1.9782
F5	2.3322	1.3384	2.7807	2.1688		2.5429	3.2554	1.9672
H6	1.0807	2.1284	2.0006	2.6105	2.5429		1.7716	3.0460
H7	1.0807	2.1331	1.9974	2.5421	3.2554	1.7716		2.5391
H8	2.1683	1.0780	2.5930	1.9782	1.9672	3.0460	2.5391

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	108.095	C1	C2	F5	110.026
C1	C2	H8	113.056	C2	C1	F3	108.465
C2	C1	H6	109.652	C2	C1	H7	110.024
F3	C1	H6	109.423	F3	C1	H7	109.153
F4	C2	F5	107.942	F4	C2	H8	109.075
F5	C2	H8	108.521	H6	C1	H7	110.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.039
2	C	0.590
3	F	-0.396
4	F	-0.385
5	F	-0.375
6	H	0.186
7	H	0.175
8	H	0.167

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

	x	y	z	Total
	-0.290	-1.636	0.441	1.719
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.863	1.798	1.600
y	1.798	-27.843	0.585
z	1.600	0.585	-24.358

Traceless
	x	y	z
x	-6.763	1.798	1.600
y	1.798	0.768	0.585
z	1.600	0.585	5.995

Polar
3z²-r²	11.989
x²-y²	-5.020
xy	1.798
xz	1.600
yz	0.585

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

	x	y	z
x	3.139	-0.002	0.010
y	-0.002	3.211	0.016
z	0.010	0.016	3.202

<r²> (average value of r²) Å²

<r²>	108.876
(<r²>)^1/2	10.434

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-375.782869
Energy at 298.15K
HF Energy	-375.782869
Nuclear repulsion energy	196.031214

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/6-31G*

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'	3309	2973	68.92	84.88	0.15	0.26
2	A'	3263	2932	17.35	80.41	0.19	0.32
3	A'	1661	1493	5.94	6.46	0.75	0.86
4	A'	1605	1442	36.04	3.30	0.46	0.63
5	A'	1576	1416	37.61	3.12	0.72	0.84
6	A'	1311	1178	144.74	5.51	0.50	0.66
7	A'	1221	1097	21.97	3.53	0.75	0.86
8	A'	963	866	47.79	7.97	0.18	0.30
9	A'	826	742	64.28	2.48	0.50	0.67
10	A'	556	500	16.32	1.16	0.75	0.86
11	A'	253	227	2.48	0.09	0.35	0.52
12	A"	3318	2982	36.83	52.25	0.75	0.86
13	A"	1568	1409	50.90	1.65	0.75	0.86
14	A"	1406	1263	24.19	14.71	0.75	0.86
15	A"	1286	1155	107.10	1.21	0.75	0.86
16	A"	1075	966	67.11	3.59	0.75	0.86
17	A"	401	360	0.11	0.10	0.75	0.86
18	A"	122	109	2.70	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12859.5 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 11554.2 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 HF/6-31G*

A	B	C
0.25335	0.14371	0.11791

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	-0.826	0.000
C2	0.352	0.628	0.000
F3	-0.385	-1.591	0.000
F4	-0.385	0.907	1.082
F5	-0.385	0.907	-1.082
H6	1.318	-1.050	-0.885
H7	1.318	-1.050	0.885
H8	1.219	1.273	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5046	1.3582	2.3320	2.3320	1.0817	1.0817	2.1536
C2	1.5046		2.3381	1.3393	1.3393	2.1289	2.1289	1.0803
F3	1.3582	2.3381		2.7225	2.7225	1.9937	1.9937	3.2822
F4	2.3320	1.3393	2.7225		2.1649	3.2563	2.6021	1.9696
F5	2.3320	1.3393	2.7225	2.1649		2.6021	3.2563	1.9696
H6	1.0817	2.1289	1.9937	3.2563	2.6021		1.7703	2.4879
H7	1.0817	2.1289	1.9937	2.6021	3.2563	1.7703		2.4879
H8	2.1536	1.0803	3.2822	1.9696	1.9696	2.4879	2.4879

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	110.037	C1	C2	F5	110.037
C1	C2	H8	111.793	C2	C1	F3	109.408
C2	C1	H6	109.720	C2	C1	H7	109.720
F3	C1	H6	109.071	F3	C1	H7	109.071
F4	C2	F5	107.847	F4	C2	H8	108.511
F5	C2	H8	108.511	H6	C1	H7	109.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.048
2	C	0.601
3	F	-0.387
4	F	-0.377
5	F	-0.377
6	H	0.172
7	H	0.172
8	H	0.150

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

	x	y	z	Total
	3.356	0.158	0.000	3.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.664	-0.328	0.000
y	-0.328	-28.530	0.000
z	0.000	0.000	-28.263

Traceless
	x	y	z
x	3.733	-0.328	0.000
y	-0.328	-2.067	0.000
z	0.000	0.000	-1.666

Polar
3z²-r²	-3.332
x²-y²	3.867
xy	-0.328
xz	0.000
yz	0.000

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

	x	y	z
x	3.199	0.016	0.000
y	0.016	3.167	0.000
z	0.000	0.000	3.231

<r²> (average value of r²) Å²

<r²>	100.474
(<r²>)^1/2	10.024

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

using model chemistry: HF/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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