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 B3LYP/CEP-31G

	hartrees
Energy at 0K	-85.589511
Energy at 298.15K
HF Energy	-85.589511
Nuclear repulsion energy	105.147026

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 B3LYP/CEP-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	3198	3097	28.37	36.12	0.68	0.81
2	A	3168	3068	20.11	95.46	0.31	0.48
3	A	3111	3013	20.27	123.28	0.08	0.14
4	A	1492	1445	9.19	8.26	0.75	0.85
5	A	1426	1381	5.18	3.19	0.74	0.85
6	A	1366	1323	16.94	5.13	0.74	0.85
7	A	1310	1269	10.46	3.12	0.66	0.80
8	A	1221	1182	9.68	10.66	0.72	0.84
9	A	1125	1089	17.10	6.06	0.70	0.82
10	A	1093	1058	58.21	4.93	0.50	0.67
11	A	1008	976	194.25	1.64	0.27	0.43
12	A	989	958	19.04	14.36	0.37	0.54
13	A	880	852	54.88	8.09	0.35	0.52
14	A	527	511	5.87	4.22	0.33	0.50
15	A	437	423	27.16	1.22	0.74	0.85
16	A	390	377	7.22	2.80	0.59	0.74
17	A	238	230	14.64	0.22	0.60	0.75
18	A	99	96	15.50	0.13	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 11538.4 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 11173.8 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 B3LYP/CEP-31G

A	B	C
0.27792	0.11244	0.08699

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.789	-0.565	-0.359
C2	0.453	0.018	0.337
F3	-1.955	0.096	0.195
F4	1.566	-0.828	0.022
F5	0.754	1.308	-0.185
H6	-0.761	-0.366	-1.440
H7	-0.880	-1.640	-0.145
H8	0.379	0.102	1.431

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5381	1.4507	2.3999	2.4326	1.0997	1.1004	2.2388
C2	1.5381		2.4135	1.4330	1.4235	2.1862	2.1808	1.0996
F3	1.4507	2.4135		3.6445	2.9923	2.0772	2.0705	2.6409
F4	2.3999	1.4330	3.6445		2.2936	2.7867	2.5823	2.0640
F5	2.4326	1.4235	2.9923	2.2936		2.5833	3.3705	2.0499
H6	1.0997	2.1862	2.0772	2.7867	2.5833		1.8213	3.1244
H7	1.1004	2.1808	2.0705	2.5823	3.3705	1.8213		2.6649
H8	2.2388	1.0996	2.6409	2.0640	2.0499	3.1244	2.6649

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	107.701	C1	C2	F5	110.388
C1	C2	H8	115.154	C2	C1	F3	107.675
C2	C1	H6	110.855	C2	C1	H7	110.393
F3	C1	H6	108.281	F3	C1	H7	107.720
F4	C2	F5	106.824	F4	C2	H8	108.457
F5	C2	H8	107.994	H6	C1	H7	111.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.045
2	C	0.055
3	F	-0.245
4	F	-0.198
5	F	-0.181
6	H	0.202
7	H	0.189
8	H	0.221

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

	x	y	z	Total
	-0.520	-1.900	0.297	1.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.498	2.108	2.204
y	2.108	-28.832	0.823
z	2.204	0.823	-24.080

Traceless
	x	y	z
x	-9.042	2.108	2.204
y	2.108	0.957	0.823
z	2.204	0.823	8.085

Polar
3z²-r²	16.171
x²-y²	-6.666
xy	2.108
xz	2.204
yz	0.823

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

	x	y	z
x	3.573	-0.174	-0.087
y	-0.174	3.410	0.059
z	-0.087	0.059	2.925

<r²> (average value of r²) Å²

<r²>	97.683
(<r²>)^1/2	9.883

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-85.585539
Energy at 298.15K
HF Energy	-85.585539
Nuclear repulsion energy	106.773259

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 B3LYP/CEP-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'	3126	3027	58.86	116.37	0.13	0.23
2	A'	3092	2995	16.99	103.39	0.16	0.27
3	A'	1487	1440	9.39	7.70	0.75	0.86
4	A'	1414	1369	2.49	1.59	0.64	0.78
5	A'	1376	1332	21.40	5.95	0.75	0.86
6	A'	1127	1091	77.59	8.53	0.37	0.55
7	A'	1015	983	16.11	4.68	0.75	0.86
8	A'	845	819	40.22	12.05	0.06	0.12
9	A'	702	680	55.89	5.33	0.59	0.74
10	A'	455	441	16.42	2.98	0.73	0.85
11	A'	223	216	2.71	0.48	0.55	0.71
12	A"	3171	3071	25.58	57.98	0.75	0.86
13	A"	1356	1313	16.91	1.37	0.75	0.86
14	A"	1237	1197	12.14	20.57	0.75	0.86
15	A"	1090	1056	72.90	0.81	0.75	0.86
16	A"	909	880	91.89	6.95	0.75	0.86
17	A"	345	335	0.38	0.68	0.75	0.86
18	A"	101	98	3.75	0.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11535.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 11170.5 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 B3LYP/CEP-31G

A	B	C
0.22744	0.13105	0.10678

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-0.846	0.000
C2	0.381	0.641	0.000
F3	-0.404	-1.676	0.000
F4	-0.404	0.953	1.147
F5	-0.404	0.953	-1.147
H6	1.352	-1.079	-0.910
H7	1.352	-1.079	0.910
H8	1.255	1.315	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5377	1.4417	2.4373	2.4373	1.1020	1.1020	2.2136
C2	1.5377		2.4458	1.4247	1.4247	2.1742	2.1742	1.1039
F3	1.4417	2.4458		2.8682	2.8682	2.0652	2.0652	3.4202
F4	2.4373	1.4247	2.8682		2.2944	3.3825	2.6959	2.0490
F5	2.4373	1.4247	2.8682	2.2944		2.6959	3.3825	2.0490
H6	1.1020	2.1742	2.0652	3.3825	2.6959		1.8191	2.5632
H7	1.1020	2.1742	2.0652	2.6959	3.3825	1.8191		2.5632
H8	2.2136	1.1039	3.4202	2.0490	2.0490	2.5632	2.5632

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	110.671	C1	C2	F5	110.671
C1	C2	H8	112.831	C2	C1	F3	110.312
C2	C1	H6	109.808	C2	C1	H7	109.808
F3	C1	H6	107.814	F3	C1	H7	107.814
F4	C2	F5	107.270	F4	C2	H8	107.584
F5	C2	H8	107.584	H6	C1	H7	111.245

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.040
2	C	0.064
3	F	-0.229
4	F	-0.182
5	F	-0.182
6	H	0.185
7	H	0.185
8	H	0.198

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

	x	y	z	Total
	4.522	0.125	0.000	4.524
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.732	-0.371	0.000
y	-0.371	-30.119	0.000
z	0.000	0.000	-29.706

Traceless
	x	y	z
x	5.181	-0.371	0.000
y	-0.371	-2.900	0.000
z	0.000	0.000	-2.281

Polar
3z²-r²	-4.562
x²-y²	5.387
xy	-0.371
xz	0.000
yz	0.000

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

	x	y	z
x	3.273	0.010	0.000
y	0.010	3.322	0.000
z	0.000	0.000	3.361

<r²> (average value of r²) Å²

<r²>	90.254
(<r²>)^1/2	9.500

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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