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 B1B95/6-31G*

	hartrees
Energy at 0K	-377.417921
Energy at 298.15K
HF Energy	-377.417921
Nuclear repulsion energy	191.579401

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 B1B95/6-31G*

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	3165	3005	35.79	37.81	0.69	0.81
2	A	3129	2970	33.20	92.53	0.35	0.52
3	A	3102	2944	18.31	100.71	0.09	0.17
4	A	1534	1457	2.90	9.43	0.73	0.84
5	A	1491	1416	16.15	3.31	0.67	0.81
6	A	1445	1372	33.14	5.09	0.74	0.85
7	A	1369	1300	29.10	3.36	0.75	0.86
8	A	1284	1219	13.17	9.53	0.73	0.84
9	A	1199	1139	108.43	4.79	0.69	0.82
10	A	1169	1109	195.60	1.73	0.69	0.81
11	A	1160	1101	20.89	2.65	0.61	0.76
12	A	1140	1082	16.74	5.60	0.43	0.60
13	A	932	885	26.84	5.21	0.36	0.52
14	A	580	551	4.04	1.68	0.43	0.60
15	A	479	455	16.90	0.75	0.73	0.84
16	A	427	405	5.79	1.47	0.53	0.69
17	A	233	221	7.76	0.04	0.54	0.70
18	A	119	113	6.67	0.01	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11978.0 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 11370.7 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 B1B95/6-31G*

A	B	C
0.30522	0.12281	0.09450

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	-0.600	-0.272
C2	0.469	0.022	0.330
F3	-1.867	0.105	0.144
F4	1.534	-0.746	-0.013
F5	0.655	1.260	-0.182
H6	-0.690	-0.561	-1.361
H7	-0.851	-1.639	0.054
H8	0.419	0.101	1.418

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5079	1.3716	2.3194	2.3421	1.0929	1.0925	2.1801
C2	1.5079		2.3447	1.3574	1.3519	2.1310	2.1397	1.0929
F3	1.3716	2.3447		3.5095	2.7924	2.0231	2.0206	2.6175
F4	2.3194	1.3574	3.5095		2.1970	2.6075	2.5477	2.0025
F5	2.3421	1.3519	2.7924	2.1970		2.5520	3.2753	1.9897
H6	1.0929	2.1310	2.0231	2.6075	2.5520		1.7869	3.0650
H7	1.0925	2.1397	2.0206	2.5477	3.2753	1.7869		2.5501
H8	2.1801	1.0929	2.6175	2.0025	1.9897	3.0650	2.5501

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	107.975	C1	C2	F5	109.842
C1	C2	H8	112.939	C2	C1	F3	108.938
C2	C1	H6	108.998	C2	C1	H7	109.702
F3	C1	H6	109.830	F3	C1	H7	109.653
F4	C2	F5	108.366	F4	C2	H8	109.144
F5	C2	H8	108.479	H6	C1	H7	109.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.037
2	C	0.410
3	F	-0.304
4	F	-0.290
5	F	-0.281
6	H	0.178
7	H	0.168
8	H	0.154

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

	x	y	z	Total
	-0.178	-1.351	0.355	1.408
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.094	1.378	1.188
y	1.378	-26.973	0.470
z	1.188	0.470	-24.348

Traceless
	x	y	z
x	-5.433	1.378	1.188
y	1.378	0.748	0.470
z	1.188	0.470	4.685

Polar
3z²-r²	9.369
x²-y²	-4.121
xy	1.378
xz	1.188
yz	0.470

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

	x	y	z
x	3.438	-0.002	0.019
y	-0.002	3.477	0.033
z	0.019	0.033	3.424

<r²> (average value of r²) Å²

<r²>	109.801
(<r²>)^1/2	10.479

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-377.415502
Energy at 298.15K
HF Energy	-377.415502
Nuclear repulsion energy	194.516101

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 B1B95/6-31G*

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'	3105	2947	69.84	113.10	0.05	0.10
2	A'	3088	2931	7.99	60.14	0.45	0.62
3	A'	1532	1454	4.64	8.35	0.73	0.84
4	A'	1468	1394	27.26	3.02	0.57	0.73
5	A'	1447	1373	32.75	4.38	0.72	0.84
6	A'	1218	1156	118.82	5.47	0.40	0.57
7	A'	1146	1088	17.81	3.01	0.74	0.85
8	A'	901	856	29.67	7.10	0.21	0.35
9	A'	774	735	46.73	2.68	0.54	0.70
10	A'	514	488	11.94	1.49	0.75	0.86
11	A'	221	210	1.71	0.09	0.38	0.55
12	A"	3148	2989	27.93	55.10	0.75	0.86
13	A"	1439	1366	43.23	1.74	0.75	0.86
14	A"	1300	1234	17.28	16.86	0.75	0.86
15	A"	1187	1127	97.78	1.01	0.75	0.86
16	A"	988	938	49.86	3.81	0.75	0.86
17	A"	369	350	0.15	0.15	0.75	0.86
18	A"	104	98	1.88	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11973.9 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 11366.8 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 B1B95/6-31G*

A	B	C
0.24797	0.14231	0.11636

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	-0.827	0.000
C2	0.356	0.630	0.000
F3	-0.388	-1.600	0.000
F4	-0.388	0.911	1.095
F5	-0.388	0.911	-1.095
H6	1.333	-1.045	-0.893
H7	1.333	-1.045	0.893
H8	1.237	1.280	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5068	1.3681	2.3434	2.3434	1.0937	1.0937	2.1647
C2	1.5068		2.3510	1.3535	1.3535	2.1355	2.1355	1.0953
F3	1.3681	2.3510		2.7391	2.7391	2.0169	2.0169	3.3073
F4	2.3434	1.3535	2.7391		2.1909	3.2774	2.6135	1.9946
F5	2.3434	1.3535	2.7391	2.1909		2.6135	3.2774	1.9946
H6	1.0937	2.1355	2.0169	3.2774	2.6135		1.7850	2.4930
H7	1.0937	2.1355	2.0169	2.6135	3.2774	1.7850		2.4930
H8	2.1647	1.0953	3.3073	1.9946	1.9946	2.4930	2.4930

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	109.907	C1	C2	F5	109.907
C1	C2	H8	111.617	C2	C1	F3	109.633
C2	C1	H6	109.379	C2	C1	H7	109.379
F3	C1	H6	109.525	F3	C1	H7	109.525
F4	C2	F5	108.068	F4	C2	H8	108.629
F5	C2	H8	108.629	H6	C1	H7	109.385

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.025
2	C	0.421
3	F	-0.297
4	F	-0.284
5	F	-0.284
6	H	0.166
7	H	0.166
8	H	0.138

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

	x	y	z	Total
	2.873	0.100	0.000	2.875
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.587	-0.298	0.000
y	-0.298	-27.980	0.000
z	0.000	0.000	-27.688

Traceless
	x	y	z
x	3.247	-0.298	0.000
y	-0.298	-1.842	0.000
z	0.000	0.000	-1.405

Polar
3z²-r²	-2.810
x²-y²	3.393
xy	-0.298
xz	0.000
yz	0.000

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

	x	y	z
x	3.467	0.012	0.000
y	0.012	3.464	0.000
z	0.000	0.000	3.468

<r²> (average value of r²) Å²

<r²>	101.376
(<r²>)^1/2	10.069

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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