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 PBE1PBE/6-31G*

	hartrees
Energy at 0K	-377.148511
Energy at 298.15K
HF Energy	-377.148511
Nuclear repulsion energy	191.322984

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 PBE1PBE/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	3157	3001	36.00	37.95	0.69	0.81
2	A	3121	2966	33.81	92.86	0.35	0.52
3	A	3094	2940	18.44	101.52	0.09	0.17
4	A	1532	1456	3.02	9.43	0.73	0.84
5	A	1490	1416	16.34	3.32	0.67	0.80
6	A	1444	1372	32.48	5.10	0.74	0.85
7	A	1368	1300	27.51	3.38	0.75	0.86
8	A	1283	1219	12.60	9.47	0.73	0.84
9	A	1199	1139	107.98	4.76	0.69	0.82
10	A	1168	1110	186.55	1.87	0.70	0.83
11	A	1161	1103	27.84	2.22	0.57	0.73
12	A	1140	1084	16.88	5.67	0.44	0.61
13	A	933	886	26.85	5.09	0.36	0.53
14	A	582	553	3.90	1.69	0.43	0.60
15	A	482	458	16.77	0.75	0.73	0.84
16	A	429	408	5.48	1.47	0.53	0.69
17	A	238	226	7.45	0.04	0.54	0.70
18	A	122	116	6.59	0.01	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11971.5 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 11376.5 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 PBE1PBE/6-31G*

A	B	C
0.30430	0.12246	0.09421

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	-0.599	-0.272
C2	0.470	0.022	0.329
F3	-1.870	0.105	0.144
F4	1.536	-0.749	-0.013
F5	0.657	1.262	-0.182
H6	-0.692	-0.561	-1.364
H7	-0.852	-1.642	0.054
H8	0.419	0.101	1.420

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5100	1.3725	2.3225	2.3457	1.0956	1.0953	2.1824
C2	1.5100		2.3488	1.3585	1.3532	2.1344	2.1430	1.0956
F3	1.3725	2.3488		3.5141	2.7980	2.0263	2.0238	2.6205
F4	2.3225	1.3585	3.5141		2.2003	2.6118	2.5496	2.0054
F5	2.3457	1.3532	2.7980	2.2003		2.5570	3.2805	1.9925
H6	1.0956	2.1344	2.0263	2.6118	2.5570		1.7904	3.0699
H7	1.0953	2.1430	2.0238	2.5496	3.2805	1.7904		2.5531
H8	2.1824	1.0956	2.6205	2.0054	1.9925	3.0699	2.5531

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	108.007	C1	C2	F5	109.897
C1	C2	H8	112.797	C2	C1	F3	109.045
C2	C1	H6	108.964	C2	C1	H7	109.656
F3	C1	H6	109.862	F3	C1	H7	109.680
F4	C2	F5	108.468	F4	C2	H8	109.134
F5	C2	H8	108.452	H6	C1	H7	109.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	0.404
3	F	-0.300
4	F	-0.288
5	F	-0.278
6	H	0.185
7	H	0.175
8	H	0.160

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

	x	y	z	Total
	-0.170	-1.331	0.345	1.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.107	1.352	1.162
y	1.352	-27.025	0.461
z	1.162	0.461	-24.432

Traceless
	x	y	z
x	-5.379	1.352	1.162
y	1.352	0.745	0.461
z	1.162	0.461	4.634

Polar
3z²-r²	9.267
x²-y²	-4.083
xy	1.352
xz	1.162
yz	0.461

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

	x	y	z
x	3.453	-0.004	0.018
y	-0.004	3.494	0.033
z	0.018	0.033	3.438

<r²> (average value of r²) Å²

<r²>	110.106
(<r²>)^1/2	10.493

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-377.146090
Energy at 298.15K
HF Energy	-377.146090
Nuclear repulsion energy	194.175606

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 PBE1PBE/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'	3096	2942	70.43	115.93	0.05	0.09
2	A'	3080	2927	8.19	58.16	0.50	0.67
3	A'	1529	1453	4.92	8.32	0.73	0.84
4	A'	1467	1394	27.36	3.04	0.57	0.73
5	A'	1446	1374	31.62	4.42	0.71	0.83
6	A'	1218	1157	117.02	5.36	0.39	0.57
7	A'	1145	1088	17.87	3.08	0.74	0.85
8	A'	901	856	30.17	6.86	0.21	0.35
9	A'	777	738	45.93	2.67	0.54	0.70
10	A'	516	490	11.57	1.49	0.75	0.86
11	A'	228	217	1.64	0.10	0.37	0.55
12	A"	3141	2985	27.74	55.36	0.75	0.86
13	A"	1438	1366	42.54	1.74	0.75	0.86
14	A"	1299	1235	16.99	16.80	0.75	0.86
15	A"	1186	1127	97.18	1.04	0.75	0.86
16	A"	988	939	49.93	3.75	0.75	0.86
17	A"	373	354	0.16	0.15	0.75	0.86
18	A"	109	103	1.83	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11967.5 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 11372.7 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 PBE1PBE/6-31G*

A	B	C
0.24756	0.14153	0.11570

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	-0.829	0.000
C2	0.355	0.631	0.000
F3	-0.388	-1.606	0.000
F4	-0.388	0.914	1.097
F5	-0.388	0.914	-1.097
H6	1.335	-1.046	-0.894
H7	1.335	-1.046	0.894
H8	1.241	1.279	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5090	1.3692	2.3475	2.3475	1.0964	1.0964	2.1661
C2	1.5090		2.3569	1.3547	1.3547	2.1383	2.1383	1.0981
F3	1.3692	2.3569		2.7489	2.7489	2.0200	2.0200	3.3130
F4	2.3475	1.3547	2.7489		2.1941	3.2827	2.6177	1.9975
F5	2.3475	1.3547	2.7489	2.1941		2.6177	3.2827	1.9975
H6	1.0964	2.1383	2.0200	3.2827	2.6177		1.7885	2.4927
H7	1.0964	2.1383	2.0200	2.6177	3.2827	1.7885		2.4927
H8	2.1661	1.0981	3.3130	1.9975	1.9975	2.4927	2.4927

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	110.001	C1	C2	F5	110.001
C1	C2	H8	111.401	C2	C1	F3	109.858
C2	C1	H6	109.297	C2	C1	H7	109.297
F3	C1	H6	109.534	F3	C1	H7	109.534
F4	C2	F5	108.153	F4	C2	H8	108.603
F5	C2	H8	108.603	H6	C1	H7	109.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.048
2	C	0.415
3	F	-0.294
4	F	-0.282
5	F	-0.282
6	H	0.173
7	H	0.173
8	H	0.144

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

	x	y	z	Total
	2.829	0.099	0.000	2.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.658	-0.293	0.000
y	-0.293	-28.065	0.000
z	0.000	0.000	-27.729

Traceless
	x	y	z
x	3.239	-0.293	0.000
y	-0.293	-1.871	0.000
z	0.000	0.000	-1.367

Polar
3z²-r²	-2.735
x²-y²	3.406
xy	-0.293
xz	0.000
yz	0.000

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

	x	y	z
x	3.484	0.014	0.000
y	0.014	3.476	0.000
z	0.000	0.000	3.486

<r²> (average value of r²) Å²

<r²>	101.805
(<r²>)^1/2	10.090

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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