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/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.497831
Energy at 298.15K
HF Energy	-377.497831
Nuclear repulsion energy	190.284893

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/aug-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	3168	3035	15.37	33.53	0.70	0.83
2	A	3127	2997	19.88	93.07	0.25	0.41
3	A	3095	2966	16.01	123.58	0.05	0.10
4	A	1471	1410	8.32	3.70	0.74	0.85
5	A	1446	1385	12.71	1.48	0.55	0.71
6	A	1378	1320	15.18	2.26	0.74	0.85
7	A	1322	1267	9.21	1.34	0.75	0.86
8	A	1256	1204	14.01	3.48	0.67	0.80
9	A	1164	1115	80.21	4.09	0.64	0.78
10	A	1130	1083	14.93	1.89	0.26	0.42
11	A	1110	1063	278.01	0.11	0.55	0.71
12	A	1089	1043	17.69	7.01	0.39	0.56
13	A	906	868	34.66	4.28	0.24	0.39
14	A	572	548	3.42	1.90	0.25	0.40
15	A	470	451	18.44	0.55	0.73	0.84
16	A	422	405	5.54	1.28	0.43	0.60
17	A	241	231	8.10	0.07	0.54	0.70
18	A	112	108	8.21	0.05	0.72	0.83

Unscaled Zero Point Vibrational Energy (zpe) 11739.7 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 11250.2 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.30156	0.12056	0.09305

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	-0.585	-0.290
C2	0.463	0.019	0.327
F3	-1.885	0.111	0.155
F4	1.531	-0.768	-0.004
F5	0.693	1.261	-0.182
H6	-0.723	-0.512	-1.383
H7	-0.868	-1.633	0.021
H8	0.414	0.104	1.420

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5107	1.3837	2.3318	2.3618	1.0969	1.0969	2.1945
C2	1.5107		2.3571	1.3675	1.3617	2.1483	2.1439	1.0976
F3	1.3837	2.3571		3.5316	2.8437	2.0268	2.0233	2.6241
F4	2.3318	1.3675	3.5316		2.2027	2.6548	2.5506	2.0101
F5	2.3618	1.3617	2.8437	2.2027		2.5675	3.2946	1.9958
H6	1.0969	2.1483	2.0268	2.6548	2.5675		1.8028	3.0874
H7	1.0969	2.1439	2.0233	2.5506	3.2946	1.8028		2.5727
H8	2.1945	1.0976	2.6241	2.0101	1.9958	3.0874	2.5727

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	108.126	C1	C2	F5	110.514
C1	C2	H8	113.625	C2	C1	F3	108.970
C2	C1	H6	109.936	C2	C1	H7	109.586
F3	C1	H6	109.039	F3	C1	H7	108.752
F4	C2	F5	107.626	F4	C2	H8	108.765
F5	C2	H8	108.011	H6	C1	H7	110.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.708
2	C	1.167
3	F	-0.434
4	F	-0.449
5	F	-0.440
6	H	-0.148
7	H	-0.134
8	H	-0.269

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

	x	y	z	Total
	-0.313	-1.497	0.365	1.573
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.717	1.716	1.581
y	1.716	-28.115	0.530
z	1.581	0.530	-24.886

Traceless
	x	y	z
x	-6.217	1.716	1.581
y	1.716	0.687	0.530
z	1.581	0.530	5.529

Polar
3z²-r²	11.059
x²-y²	-4.603
xy	1.716
xz	1.581
yz	0.530

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

	x	y	z
x	4.614	-0.056	-0.019
y	-0.056	4.443	0.060
z	-0.019	0.060	4.166

<r²> (average value of r²) Å²

<r²>	111.942
(<r²>)^1/2	10.580

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.495882
Energy at 298.15K
HF Energy	-377.495882
Nuclear repulsion energy	193.013331

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/aug-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'	3099	2970	48.91	136.33	0.06	0.11
2	A'	3082	2953	4.51	71.40	0.22	0.37
3	A'	1465	1404	9.73	3.29	0.74	0.85
4	A'	1428	1368	21.84	2.28	0.39	0.56
5	A'	1391	1333	13.96	1.24	0.70	0.82
6	A'	1193	1143	118.83	4.17	0.18	0.31
7	A'	1107	1061	31.12	3.59	0.75	0.85
8	A'	879	842	30.43	7.39	0.10	0.18
9	A'	758	727	51.14	2.23	0.46	0.63
10	A'	510	489	11.82	1.05	0.74	0.85
11	A'	230	220	1.50	0.19	0.38	0.55
12	A"	3149	3018	12.56	48.08	0.75	0.86
13	A"	1368	1311	20.87	1.02	0.75	0.86
14	A"	1275	1221	20.88	6.40	0.75	0.86
15	A"	1132	1085	125.08	1.69	0.75	0.86
16	A"	946	907	60.57	2.12	0.75	0.86
17	A"	366	351	0.47	0.23	0.75	0.86
18	A"	113	108	1.99	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11745.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 11255.2 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.24706	0.13843	0.11351

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	-0.835	0.000
C2	0.358	0.626	0.000
F3	-0.388	-1.630	0.000
F4	-0.388	0.931	1.099
F5	-0.388	0.931	-1.099
H6	1.327	-1.055	-0.900
H7	1.327	-1.055	0.900
H8	1.250	1.270	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5090	1.3778	2.3644	2.3644	1.0981	1.0981	2.1667
C2	1.5090		2.3760	1.3627	1.3627	2.1387	2.1387	1.1003
F3	1.3778	2.3760		2.7863	2.7863	2.0200	2.0200	3.3308
F4	2.3644	1.3627	2.7863		2.1970	3.2983	2.6316	2.0015
F5	2.3644	1.3627	2.7863	2.1970		2.6316	3.2983	2.0015
H6	1.0981	2.1387	2.0200	3.2983	2.6316		1.7994	2.4947
H7	1.0981	2.1387	2.0200	2.6316	3.2983	1.7994		2.4947
H8	2.1667	1.1003	3.3308	2.0015	2.0015	2.4947	2.4947

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	110.739	C1	C2	F5	110.739
C1	C2	H8	111.311	C2	C1	F3	110.705
C2	C1	H6	109.221	C2	C1	H7	109.221
F3	C1	H6	108.825	F3	C1	H7	108.825
F4	C2	F5	107.439	F4	C2	H8	108.239
F5	C2	H8	108.239	H6	C1	H7	110.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.721
2	C	1.196
3	F	-0.437
4	F	-0.450
5	F	-0.450
6	H	-0.161
7	H	-0.161
8	H	-0.258

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

	x	y	z	Total
	3.238	0.049	0.000	3.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.404	-0.359	0.000
y	-0.359	-29.043	0.000
z	0.000	0.000	-28.786

Traceless
	x	y	z
x	3.510	-0.359	0.000
y	-0.359	-1.948	0.000
z	0.000	0.000	-1.562

Polar
3z²-r²	-3.124
x²-y²	3.639
xy	-0.359
xz	0.000
yz	0.000

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

	x	y	z
x	4.412	-0.023	0.000
y	-0.023	4.487	0.000
z	0.000	0.000	4.354

<r²> (average value of r²) Å²

<r²>	103.725
(<r²>)^1/2	10.185

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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