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/cc-pVDZ

	hartrees
Energy at 0K	-377.174276
Energy at 298.15K
HF Energy	-377.174276
Nuclear repulsion energy	190.990141

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/cc-pVDZ

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	3145	3024	25.67	45.51	0.71	0.83
2	A	3097	2978	32.95	103.52	0.31	0.47
3	A	3076	2958	16.20	118.80	0.08	0.15
4	A	1468	1411	1.64	8.10	0.71	0.83
5	A	1457	1401	24.52	3.52	0.51	0.68
6	A	1396	1343	27.01	4.97	0.73	0.84
7	A	1326	1275	23.67	2.53	0.75	0.86
8	A	1256	1207	16.30	7.73	0.73	0.84
9	A	1181	1136	100.73	5.28	0.73	0.85
10	A	1148	1104	218.66	1.17	0.74	0.85
11	A	1138	1094	37.73	2.39	0.63	0.77
12	A	1119	1075	12.36	4.55	0.44	0.61
13	A	916	881	30.95	4.11	0.37	0.54
14	A	583	560	3.96	1.82	0.46	0.63
15	A	471	452	16.93	0.76	0.73	0.85
16	A	429	413	5.53	1.58	0.54	0.70
17	A	237	228	7.80	0.06	0.59	0.74
18	A	112	107	7.36	0.02	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 11777.7 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 11324.3 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 PBE1PBE/cc-pVDZ

A	B	C
0.30376	0.12148	0.09375

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	-0.581	-0.285
C2	0.466	0.021	0.326
F3	-1.879	0.109	0.153
F4	1.525	-0.765	-0.005
F5	0.687	1.257	-0.181
H6	-0.704	-0.513	-1.383
H7	-0.854	-1.637	0.018
H8	0.405	0.102	1.424

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5083	1.3734	2.3246	2.3510	1.1020	1.1014	2.1863
C2	1.5083		2.3531	1.3595	1.3546	2.1386	2.1410	1.1029
F3	1.3734	2.3531		3.5182	2.8313	2.0313	2.0289	2.6142
F4	2.3246	1.3595	3.5182		2.1957	2.6326	2.5341	2.0120
F5	2.3510	1.3546	2.8313	2.1957		2.5526	3.2848	1.9976
H6	1.1020	2.1386	2.0313	2.6326	2.5526		1.8016	3.0801
H7	1.1014	2.1410	2.0289	2.5341	3.2848	1.8016		2.5661
H8	2.1863	1.1029	2.6142	2.0120	1.9976	3.0801	2.5661

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	108.192	C1	C2	F5	110.296
C1	C2	H8	112.786	C2	C1	F3	109.397
C2	C1	H6	109.033	C2	C1	H7	109.255
F3	C1	H6	109.799	F3	C1	H7	109.641
F4	C2	F5	107.994	F4	C2	H8	109.144
F5	C2	H8	108.317	H6	C1	H7	109.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.169
2	C	0.334
3	F	-0.237
4	F	-0.211
5	F	-0.202
6	H	0.057
7	H	0.050
8	H	0.039

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

	x	y	z	Total
	-0.244	-1.341	0.330	1.402
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.586	1.375	1.227
y	1.375	-27.333	0.479
z	1.227	0.479	-24.532

Traceless
	x	y	z
x	-5.654	1.375	1.227
y	1.375	0.726	0.479
z	1.227	0.479	4.928

Polar
3z²-r²	9.855
x²-y²	-4.253
xy	1.375
xz	1.227
yz	0.479

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

	x	y	z
x	3.443	-0.001	0.033
y	-0.001	3.469	0.058
z	0.033	0.058	3.420

<r²> (average value of r²) Å²

<r²>	110.781
(<r²>)^1/2	10.525

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-377.171741
Energy at 298.15K
HF Energy	-377.171741
Nuclear repulsion energy	193.767141

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/cc-pVDZ

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'	3077	2958	61.78	143.27	0.02	0.04
2	A'	3061	2943	9.49	55.74	0.70	0.82
3	A'	1462	1406	6.74	7.14	0.74	0.85
4	A'	1439	1384	41.51	3.30	0.33	0.49
5	A'	1403	1349	21.46	3.09	0.72	0.84
6	A'	1205	1159	123.89	4.54	0.46	0.63
7	A'	1125	1082	23.70	3.08	0.74	0.85
8	A'	890	856	33.66	5.96	0.20	0.33
9	A'	766	737	49.23	2.57	0.57	0.73
10	A'	521	501	12.10	1.57	0.75	0.86
11	A'	227	218	1.84	0.13	0.41	0.58
12	A"	3131	3011	21.94	59.86	0.75	0.86
13	A"	1390	1336	39.54	1.63	0.75	0.86
14	A"	1277	1228	20.69	14.45	0.75	0.86
15	A"	1159	1114	112.60	1.33	0.75	0.86
16	A"	958	921	50.27	2.63	0.75	0.86
17	A"	366	352	0.13	0.23	0.75	0.86
18	A"	108	104	1.83	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11781.8 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 11328.2 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 PBE1PBE/cc-pVDZ

A	B	C
0.24812	0.14012	0.11481

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	-0.831	0.000
C2	0.356	0.627	0.000
F3	-0.388	-1.618	0.000
F4	-0.388	0.922	1.095
F5	-0.388	0.922	-1.095
H6	1.334	-1.047	-0.900
H7	1.334	-1.047	0.900
H8	1.253	1.273	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5071	1.3707	2.3526	2.3526	1.1024	1.1024	2.1666
C2	1.5071		2.3649	1.3562	1.3562	2.1380	2.1380	1.1051
F3	1.3707	2.3649		2.7662	2.7662	2.0248	2.0248	3.3235
F4	2.3526	1.3562	2.7662		2.1910	3.2899	2.6231	2.0033
F5	2.3526	1.3562	2.7662	2.1910		2.6231	3.2899	2.0033
H6	1.1024	2.1380	2.0248	3.2899	2.6231		1.7998	2.4895
H7	1.1024	2.1380	2.0248	2.6231	3.2899	1.7998		2.4895
H8	2.1666	1.1051	3.3235	2.0033	2.0033	2.4895	2.4895

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	110.389	C1	C2	F5	110.389
C1	C2	H8	111.149	C2	C1	F3	110.439
C2	C1	H6	109.047	C2	C1	H7	109.047
F3	C1	H6	109.432	F3	C1	H7	109.432
F4	C2	F5	107.759	F4	C2	H8	108.529
F5	C2	H8	108.529	H6	C1	H7	109.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.179
2	C	0.339
3	F	-0.230
4	F	-0.204
5	F	-0.204
6	H	0.048
7	H	0.048
8	H	0.024

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

	x	y	z	Total
	2.925	0.063	0.000	2.926
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.828	-0.266	0.000
y	-0.266	-28.388	0.000
z	0.000	0.000	-27.974

Traceless
	x	y	z
x	3.353	-0.266	0.000
y	-0.266	-1.987	0.000
z	0.000	0.000	-1.367

Polar
3z²-r²	-2.733
x²-y²	3.560
xy	-0.266
xz	0.000
yz	0.000

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

	x	y	z
x	3.461	0.005	0.000
y	0.005	3.464	0.000
z	0.000	0.000	3.437

<r²> (average value of r²) Å²

<r²>	102.491
(<r²>)^1/2	10.124

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

using model chemistry: PBE1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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