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 BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-377.635094
Energy at 298.15K
HF Energy	-377.635094
Nuclear repulsion energy	187.783027

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 BLYP/aug-cc-pVTZ

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	3037	3026	18.16	34.80	0.68	0.81
2	A	3001	2991	19.74	99.29	0.28	0.44
3	A	2980	2970	15.79	140.02	0.05	0.10
4	A	1450	1445	4.84	4.24	0.72	0.84
5	A	1385	1380	7.14	1.54	0.67	0.80
6	A	1339	1334	13.29	2.56	0.75	0.85
7	A	1290	1285	8.53	1.61	0.75	0.86
8	A	1219	1215	8.76	3.60	0.68	0.81
9	A	1086	1082	17.14	2.08	0.07	0.13
10	A	1075	1071	68.70	3.82	0.67	0.80
11	A	1007	1003	255.38	0.50	0.48	0.65
12	A	994	991	30.75	7.81	0.39	0.56
13	A	857	854	53.70	5.01	0.28	0.44
14	A	544	543	2.99	2.44	0.22	0.36
15	A	456	454	18.54	0.66	0.73	0.84
16	A	403	401	3.85	1.62	0.41	0.58
17	A	236	236	7.85	0.09	0.51	0.68
18	A	109	109	8.00	0.06	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11233.1 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 11194.9 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 BLYP/aug-cc-pVTZ

A	B	C
0.29326	0.11721	0.09044

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	-0.588	-0.300
C2	0.466	0.019	0.331
F3	-1.915	0.107	0.160
F4	1.552	-0.783	-0.002
F5	0.705	1.281	-0.183
H6	-0.732	-0.499	-1.392
H7	-0.874	-1.639	-0.001
H8	0.416	0.105	1.424

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5246	1.4072	2.3602	2.3906	1.0966	1.0966	2.2102
C2	1.5246		2.3893	1.3902	1.3830	2.1619	2.1581	1.0972
F3	1.4072	2.3893		3.5830	2.8916	2.0435	2.0394	2.6515
F4	2.3602	1.3902	3.5830		2.2379	2.6885	2.5724	2.0277
F5	2.3906	1.3830	2.8916	2.2379		2.5871	3.3244	2.0123
H6	1.0966	2.1619	2.0435	2.6885	2.5871		1.8037	3.1001
H7	1.0966	2.1581	2.0394	2.5724	3.3244	1.8037		2.5954
H8	2.2102	1.0972	2.6515	2.0277	2.0123	3.1001	2.5954

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	108.054	C1	C2	F5	110.518
C1	C2	H8	113.931	C2	C1	F3	109.105
C2	C1	H6	110.067	C2	C1	H7	109.762
F3	C1	H6	108.774	F3	C1	H7	108.439
F4	C2	F5	107.602	F4	C2	H8	108.645
F5	C2	H8	107.901	H6	C1	H7	110.654

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.028
2	C	0.588
3	F	-0.414
4	F	-0.391
5	F	-0.384
6	H	0.187
7	H	0.217
8	H	0.226

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

	x	y	z	Total
	-0.303	-1.467	0.336	1.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.322	1.709	1.609
y	1.709	-28.664	0.545
z	1.609	0.545	-25.437

Traceless
	x	y	z
x	-6.272	1.709	1.609
y	1.709	0.716	0.545
z	1.609	0.545	5.556

Polar
3z²-r²	11.112
x²-y²	-4.658
xy	1.709
xz	1.609
yz	0.545

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

	x	y	z
x	5.109	-0.060	-0.015
y	-0.060	4.876	0.068
z	-0.015	0.068	4.539

<r²> (average value of r²) Å²

<r²>	114.899
(<r²>)^1/2	10.719

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-377.632985
Energy at 298.15K
HF Energy	-377.632985
Nuclear repulsion energy	190.423062

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 BLYP/aug-cc-pVTZ

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'	2974	2964	53.88	183.18	0.01	0.03
2	A'	2961	2951	2.69	48.88	0.73	0.84
3	A'	1444	1439	5.68	4.40	0.71	0.83
4	A'	1371	1366	3.58	0.57	0.33	0.50
5	A'	1349	1345	23.26	3.76	0.52	0.68
6	A'	1102	1098	115.80	4.10	0.10	0.19
7	A'	1023	1020	30.33	3.72	0.75	0.86
8	A'	823	820	32.02	8.22	0.10	0.19
9	A'	720	717	49.99	2.98	0.43	0.60
10	A'	486	484	9.70	1.18	0.73	0.85
11	A'	226	225	1.38	0.27	0.33	0.50
12	A"	3016	3006	14.51	55.02	0.75	0.86
13	A"	1323	1318	14.16	1.18	0.75	0.86
14	A"	1233	1228	11.87	6.79	0.75	0.86
15	A"	1056	1053	86.89	1.16	0.75	0.86
16	A"	887	884	112.77	2.97	0.75	0.86
17	A"	356	354	0.54	0.31	0.75	0.86
18	A"	109	109	1.85	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11228.8 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 11190.6 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 BLYP/aug-cc-pVTZ

A	B	C
0.24015	0.13459	0.11017

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	-0.842	0.000
C2	0.365	0.633	0.000
F3	-0.392	-1.657	0.000
F4	-0.392	0.945	1.116
F5	-0.392	0.945	-1.116
H6	1.335	-1.065	-0.900
H7	1.335	-1.065	0.900
H8	1.254	1.280	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5236	1.4006	2.3953	2.3953	1.0980	1.0980	2.1820
C2	1.5236		2.4115	1.3844	1.3844	2.1525	2.1525	1.1002
F3	1.4006	2.4115		2.8311	2.8311	2.0356	2.0356	3.3670
F4	2.3953	1.3844	2.8311		2.2326	3.3299	2.6587	2.0174
F5	2.3953	1.3844	2.8311	2.2326		2.6587	3.3299	2.0174
H6	1.0980	2.1525	2.0356	3.3299	2.6587		1.8004	2.5130
H7	1.0980	2.1525	2.0356	2.6587	3.3299	1.8004		2.5130
H8	2.1820	1.1002	3.3670	2.0174	2.0174	2.5130	2.5130

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	110.821	C1	C2	F5	110.821
C1	C2	H8	111.509	C2	C1	F3	111.036
C2	C1	H6	109.311	C2	C1	H7	109.311
F3	C1	H6	108.512	F3	C1	H7	108.512
F4	C2	F5	107.476	F4	C2	H8	108.030
F5	C2	H8	108.030	H6	C1	H7	110.147

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.053
2	C	0.583
3	F	-0.409
4	F	-0.386
5	F	-0.386
6	H	0.208
7	H	0.208
8	H	0.236

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

	x	y	z	Total
	3.203	0.045	0.000	3.203
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.931	-0.382	0.000
y	-0.382	-29.633	0.000
z	0.000	0.000	-29.355

Traceless
	x	y	z
x	3.563	-0.382	0.000
y	-0.382	-1.990	0.000
z	0.000	0.000	-1.573

Polar
3z²-r²	-3.146
x²-y²	3.702
xy	-0.382
xz	0.000
yz	0.000

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

	x	y	z
x	4.825	-0.034	0.000
y	-0.034	4.955	0.000
z	0.000	0.000	4.774

<r²> (average value of r²) Å²

<r²>	106.509
(<r²>)^1/2	10.320

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

using model chemistry: BLYP/aug-cc-pVTZ

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: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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