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 PBEPBE/3-21G

	hartrees
Energy at 0K	-375.079034
Energy at 298.15K
HF Energy	-375.079034
Nuclear repulsion energy	186.692249

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 PBEPBE/3-21G

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	3041	3013	45.44	38.19	0.64	0.78
2	A	3002	2975	44.32	75.61	0.50	0.67
3	A	2989	2962	12.07	123.18	0.10	0.18
4	A	1518	1504	2.90	13.29	0.72	0.84
5	A	1423	1411	7.90	6.12	0.75	0.85
6	A	1409	1396	20.45	9.56	0.74	0.85
7	A	1326	1314	16.38	5.67	0.75	0.86
8	A	1246	1234	4.06	11.53	0.74	0.85
9	A	1124	1114	77.24	4.33	0.65	0.79
10	A	1105	1095	28.51	2.54	0.64	0.78
11	A	1084	1074	107.64	1.66	0.60	0.75
12	A	1050	1041	3.24	7.94	0.49	0.66
13	A	896	888	18.92	5.96	0.33	0.50
14	A	533	528	3.57	2.37	0.46	0.63
15	A	430	427	15.25	1.10	0.73	0.84
16	A	394	390	6.28	1.87	0.58	0.73
17	A	203	201	8.21	0.07	0.61	0.76
18	A	122	121	7.09	0.05	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11447.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 11343.2 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 PBEPBE/3-21G

A	B	C
0.28456	0.11746	0.08984

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.759	-0.598	-0.301
C2	0.469	0.029	0.341
F3	-1.921	0.079	0.155
F4	1.566	-0.780	-0.001
F5	0.667	1.313	-0.182
H6	-0.651	-0.511	-1.397
H7	-0.788	-1.665	-0.024
H8	0.367	0.092	1.437

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5211	1.4197	2.3518	2.3869	1.1045	1.1035	2.1831
C2	1.5211		2.3978	1.4056	1.3999	2.1368	2.1410	1.1033
F3	1.4197	2.3978		3.5948	2.8865	2.0904	2.0873	2.6223
F4	2.3518	1.4056	3.5948		2.2855	2.6338	2.5152	2.0665
F5	2.3869	1.3999	2.8865	2.2855		2.5574	3.3182	2.0495
H6	1.1045	2.1368	2.0904	2.6338	2.5574		1.7992	3.0713
H7	1.1035	2.1410	2.0873	2.5152	3.3182	1.7992		2.5605
H8	2.1831	1.1033	2.6223	2.0665	2.0495	3.0713	2.5605

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	106.881	C1	C2	F5	109.534
C1	C2	H8	111.591	C2	C1	F3	109.199
C2	C1	H6	107.897	C2	C1	H7	108.273
F3	C1	H6	111.207	F3	C1	H7	111.016
F4	C2	F5	109.104	F4	C2	H8	110.327
F5	C2	H8	109.349	H6	C1	H7	109.152

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	0.274
3	F	-0.254
4	F	-0.252
5	F	-0.245
6	H	0.229
7	H	0.214
8	H	0.214

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

	x	y	z	Total
	-0.136	-1.265	0.313	1.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.611	1.202	1.085
y	1.202	-27.339	0.515
z	1.085	0.515	-24.535

Traceless
	x	y	z
x	-5.674	1.202	1.085
y	1.202	0.734	0.515
z	1.085	0.515	4.940

Polar
3z²-r²	9.879
x²-y²	-4.272
xy	1.202
xz	1.085
yz	0.515

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

	x	y	z
x	3.194	-0.095	-0.045
y	-0.095	3.289	0.038
z	-0.045	0.038	3.102

<r²> (average value of r²) Å²

<r²>	114.638
(<r²>)^1/2	10.707

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-375.075969
Energy at 298.15K
HF Energy	-375.075969
Nuclear repulsion energy	189.248433

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 PBEPBE/3-21G

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'	2982	2955	54.64	118.92	0.03	0.05
2	A'	2957	2930	37.08	60.42	0.67	0.80
3	A'	1512	1498	2.72	14.13	0.72	0.84
4	A'	1445	1432	6.58	4.06	0.75	0.86
5	A'	1375	1363	26.59	10.29	0.70	0.83
6	A'	1133	1123	75.17	5.21	0.39	0.56
7	A'	1049	1039	9.60	3.21	0.66	0.80
8	A'	845	837	26.34	7.59	0.18	0.31
9	A'	715	708	31.36	3.40	0.53	0.69
10	A'	462	458	11.17	2.34	0.75	0.86
11	A'	208	206	1.62	0.15	0.53	0.70
12	A"	3018	2991	33.03	61.95	0.75	0.86
13	A"	1400	1387	31.05	1.99	0.75	0.86
14	A"	1274	1262	3.68	26.94	0.75	0.86
15	A"	1121	1111	57.98	0.69	0.75	0.86
16	A"	963	954	45.86	4.99	0.75	0.86
17	A"	326	323	0.00	0.25	0.75	0.86
18	A"	115	114	1.79	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11450.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 11346.0 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 PBEPBE/3-21G

A	B	C
0.23095	0.13602	0.11011

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.757	-0.827	0.000
C2	0.365	0.643	0.000
F3	-0.398	-1.650	0.000
F4	-0.398	0.929	1.141
F5	-0.398	0.929	-1.141
H6	1.371	-1.017	-0.899
H7	1.371	-1.017	0.899
H8	1.275	1.272	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5212	1.4177	2.3910	2.3910	1.1052	1.1052	2.1618
C2	1.5212		2.4159	1.4017	1.4017	2.1393	2.1393	1.1065
F3	1.4177	2.4159		2.8193	2.8193	2.0822	2.0822	3.3665
F4	2.3910	1.4017	2.8193		2.2816	3.3281	2.6406	2.0538
F5	2.3910	1.4017	2.8193	2.2816		2.6406	3.3281	2.0538
H6	1.1052	2.1393	2.0822	3.3281	2.6406		1.7983	2.4612
H7	1.1052	2.1393	2.0822	2.6406	3.3281	1.7983		2.4612
H8	2.1618	1.1065	3.3665	2.0538	2.0538	2.4612	2.4612

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	109.708	C1	C2	F5	109.708
C1	C2	H8	109.698	C2	C1	F3	110.529
C2	C1	H6	108.034	C2	C1	H7	108.034
F3	C1	H6	110.635	F3	C1	H7	110.635
F4	C2	F5	108.957	F4	C2	H8	109.376
F5	C2	H8	109.376	H6	C1	H7	108.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.160
2	C	0.284
3	F	-0.247
4	F	-0.247
5	F	-0.247
6	H	0.212
7	H	0.212
8	H	0.193

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

	x	y	z	Total
	2.846	0.132	0.000	2.849
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.795	-0.216	0.000
y	-0.216	-28.482	0.000
z	0.000	0.000	-28.058

Traceless
	x	y	z
x	3.476	-0.216	0.000
y	-0.216	-2.056	0.000
z	0.000	0.000	-1.420

Polar
3z²-r²	-2.840
x²-y²	3.688
xy	-0.216
xz	0.000
yz	0.000

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

	x	y	z
x	3.276	0.068	0.000
y	0.068	3.148	0.000
z	0.000	0.000	3.267

<r²> (average value of r²) Å²

<r²>	106.152
(<r²>)^1/2	10.303

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

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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