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 mPW1PW91/3-21G*

	hartrees
Energy at 0K	-375.384621
Energy at 298.15K
HF Energy	-375.384621
Nuclear repulsion energy	188.552278

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 mPW1PW91/3-21G*

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	3170	3010	35.59	31.06	0.53	0.69
2	A	3142	2983	26.89	86.74	0.46	0.63
3	A	3112	2955	10.25	101.41	0.10	0.18
4	A	1572	1493	3.58	11.90	0.74	0.85
5	A	1483	1409	12.01	4.90	0.74	0.85
6	A	1466	1392	20.89	8.14	0.74	0.85
7	A	1384	1314	16.67	4.69	0.75	0.86
8	A	1295	1230	7.50	10.66	0.73	0.85
9	A	1183	1123	98.41	4.63	0.73	0.84
10	A	1154	1096	15.81	3.67	0.69	0.82
11	A	1139	1081	106.74	1.85	0.45	0.62
12	A	1103	1048	8.60	7.34	0.48	0.65
13	A	938	891	19.91	5.82	0.32	0.48
14	A	557	529	4.85	2.19	0.44	0.61
15	A	451	429	19.27	0.93	0.74	0.85
16	A	413	392	7.45	1.80	0.56	0.72
17	A	218	207	10.24	0.07	0.60	0.75
18	A	125	119	9.06	0.04	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 11952.4 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 11350.0 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 mPW1PW91/3-21G*

A	B	C
0.29082	0.11951	0.09162

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.756	-0.586	-0.308
C2	0.462	0.026	0.334
F3	-1.903	0.083	0.161
F4	1.546	-0.778	0.004
F5	0.675	1.294	-0.181
H6	-0.664	-0.484	-1.392
H7	-0.795	-1.644	-0.044
H8	0.358	0.091	1.417

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5072	1.4081	2.3315	2.3666	1.0922	1.0911	2.1628
C2	1.5072		2.3714	1.3900	1.3850	2.1233	2.1242	1.0898
F3	1.4081	2.3714		3.5582	2.8683	2.0655	2.0623	2.5863
F4	2.3315	1.3900	3.5582		2.2556	2.6309	2.4965	2.0405
F5	2.3666	1.3850	2.8683	2.2556		2.5345	3.2883	2.0253
H6	1.0922	2.1233	2.0655	2.6309	2.5345		1.7831	3.0442
H7	1.0911	2.1242	2.0623	2.4965	3.2883	1.7831		2.5443
H8	2.1628	1.0898	2.5863	2.0405	2.0253	3.0442	2.5443

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	107.097	C1	C2	F5	109.751
C1	C2	H8	111.768	C2	C1	F3	108.819
C2	C1	H6	108.484	C2	C1	H7	108.614
F3	C1	H6	110.773	F3	C1	H7	110.578
F4	C2	F5	108.746	F4	C2	H8	110.153
F5	C2	H8	109.263	H6	C1	H7	109.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.171
2	C	0.345
3	F	-0.298
4	F	-0.299
5	F	-0.292
6	H	0.248
7	H	0.233
8	H	0.234

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

	x	y	z	Total
	-0.199	-1.446	0.334	1.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.228	1.426	1.315
y	1.426	-27.454	0.594
z	1.315	0.594	-24.183

Traceless
	x	y	z
x	-6.409	1.426	1.315
y	1.426	0.751	0.594
z	1.315	0.594	5.658

Polar
3z²-r²	11.315
x²-y²	-4.773
xy	1.426
xz	1.315
yz	0.594

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

	x	y	z
x	2.966	-0.090	-0.047
y	-0.090	3.080	0.028
z	-0.047	0.028	2.928

<r²> (average value of r²) Å²

<r²>	112.883
(<r²>)^1/2	10.625

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-375.381105
Energy at 298.15K
HF Energy	-375.381105
Nuclear repulsion energy	191.226116

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 mPW1PW91/3-21G*

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'	3115	2958	59.80	108.22	0.06	0.11
2	A'	3095	2939	10.17	56.84	0.52	0.68
3	A'	1566	1487	3.27	12.90	0.74	0.85
4	A'	1500	1425	6.35	2.53	0.74	0.85
5	A'	1438	1366	27.63	8.21	0.68	0.81
6	A'	1193	1132	80.88	5.74	0.46	0.63
7	A'	1098	1043	8.87	3.23	0.71	0.83
8	A'	886	841	30.97	7.74	0.16	0.28
9	A'	744	706	39.08	3.20	0.54	0.70
10	A'	482	458	14.74	2.10	0.75	0.86
11	A'	218	207	1.98	0.14	0.52	0.69
12	A"	3149	2990	22.88	56.04	0.75	0.86
13	A"	1460	1386	33.57	1.81	0.75	0.86
14	A"	1327	1260	7.52	24.38	0.75	0.86
15	A"	1178	1118	63.80	1.18	0.75	0.86
16	A"	1008	957	39.95	4.42	0.75	0.86
17	A"	344	327	0.02	0.24	0.75	0.86
18	A"	118	112	2.39	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11959.2 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 11356.5 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 mPW1PW91/3-21G*

A	B	C
0.23612	0.13874	0.11251

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.753	-0.819	0.000
C2	0.361	0.636	0.000
F3	-0.395	-1.632	0.000
F4	-0.395	0.920	1.127
F5	-0.395	0.920	-1.127
H6	1.354	-1.016	-0.891
H7	1.354	-1.016	0.891
H8	1.255	1.265	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5067	1.4065	2.3687	2.3687	1.0926	1.0926	2.1432
C2	1.5067		2.3901	1.3864	1.3864	2.1231	2.1231	1.0924
F3	1.4065	2.3901		2.7889	2.7889	2.0569	2.0569	3.3329
F4	2.3687	1.3864	2.7889		2.2539	3.2980	2.6190	2.0272
F5	2.3687	1.3864	2.7889	2.2539		2.6190	3.2980	2.0272
H6	1.0926	2.1231	2.0569	3.2980	2.6190		1.7826	2.4506
H7	1.0926	2.1231	2.0569	2.6190	3.2980	1.7826		2.4506
H8	2.1432	1.0924	3.3329	2.0272	2.0272	2.4506	2.4506

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	109.843	C1	C2	F5	109.843
C1	C2	H8	110.065	C2	C1	F3	110.212
C2	C1	H6	108.479	C2	C1	H7	108.479
F3	C1	H6	110.156	F3	C1	H7	110.156
F4	C2	F5	108.754	F4	C2	H8	109.154
F5	C2	H8	109.154	H6	C1	H7	109.318

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.151
2	C	0.355
3	F	-0.290
4	F	-0.292
5	F	-0.292
6	H	0.230
7	H	0.230
8	H	0.212

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

	x	y	z	Total
	3.271	0.163	0.000	3.275
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.544	-0.259	0.000
y	-0.259	-28.579	0.000
z	0.000	0.000	-28.229

Traceless
	x	y	z
x	3.860	-0.259	0.000
y	-0.259	-2.192	0.000
z	0.000	0.000	-1.668

Polar
3z²-r²	-3.336
x²-y²	4.034
xy	-0.259
xz	0.000
yz	0.000

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

	x	y	z
x	3.059	0.068	0.000
y	0.068	2.929	0.000
z	0.000	0.000	3.078

<r²> (average value of r²) Å²

<r²>	104.313
(<r²>)^1/2	10.213

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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