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 PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.205811
Energy at 298.15K
HF Energy	-377.205811
Nuclear repulsion energy	188.090946

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 PBEPBEultrafine/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	3065	3046	14.87	39.47	0.72	0.84
2	A	3019	3001	21.77	102.20	0.25	0.41
3	A	2994	2976	16.23	138.60	0.05	0.10
4	A	1408	1400	6.78	4.31	0.73	0.84
5	A	1370	1362	11.65	1.78	0.64	0.78
6	A	1310	1302	11.66	2.59	0.74	0.85
7	A	1260	1252	6.62	1.55	0.75	0.86
8	A	1200	1193	9.67	3.73	0.68	0.81
9	A	1100	1093	64.42	3.97	0.66	0.79
10	A	1079	1072	20.34	2.16	0.11	0.20
11	A	1036	1030	252.68	0.42	0.39	0.56
12	A	1016	1009	36.56	7.42	0.43	0.60
13	A	861	856	41.81	4.63	0.27	0.42
14	A	543	540	2.77	2.25	0.25	0.40
15	A	451	448	16.88	0.65	0.72	0.84
16	A	402	400	4.70	1.42	0.45	0.62
17	A	232	230	7.47	0.08	0.55	0.71
18	A	108	107	7.46	0.06	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 11226.9 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 11158.4 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.29376	0.11807	0.09101

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	-0.592	-0.295
C2	0.465	0.020	0.332
F3	-1.907	0.106	0.157
F4	1.551	-0.777	-0.004
F5	0.695	1.280	-0.183
H6	-0.724	-0.511	-1.398
H7	-0.869	-1.650	0.016
H8	0.417	0.107	1.436

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5202	1.4028	2.3536	2.3842	1.1067	1.1068	2.2161
C2	1.5202		2.3797	1.3879	1.3810	2.1652	2.1607	1.1081
F3	1.4028	2.3797		3.5721	2.8741	2.0485	2.0450	2.6524
F4	2.3536	1.3879	3.5721		2.2353	2.6813	2.5729	2.0343
F5	2.3842	1.3810	2.8741	2.2353		2.5879	3.3276	2.0185
H6	1.1067	2.1652	2.0485	2.6813	2.5879		1.8213	3.1165
H7	1.1068	2.1607	2.0450	2.5729	3.3276	1.8213		2.5996
H8	2.2161	1.1081	2.6524	2.0343	2.0185	3.1165	2.5996

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	107.970	C1	C2	F5	110.442
C1	C2	H8	114.040	C2	C1	F3	108.938
C2	C1	H6	110.027	C2	C1	H7	109.667
F3	C1	H6	108.865	F3	C1	H7	108.577
F4	C2	F5	107.661	F4	C2	H8	108.661
F5	C2	H8	107.877	H6	C1	H7	110.727

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.813
2	C	1.150
3	F	-0.386
4	F	-0.403
5	F	-0.393
6	H	-0.221
7	H	-0.211
8	H	-0.348

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

	x	y	z	Total
	-0.297	-1.444	0.342	1.513
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.975	1.646	1.531
y	1.646	-28.456	0.518
z	1.531	0.518	-25.357

Traceless
	x	y	z
x	-6.068	1.646	1.531
y	1.646	0.710	0.518
z	1.531	0.518	5.358

Polar
3z²-r²	10.716
x²-y²	-4.519
xy	1.646
xz	1.531
yz	0.518

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

	x	y	z
x	5.036	-0.063	-0.020
y	-0.063	4.830	0.069
z	-0.020	0.069	4.499

<r²> (average value of r²) Å²

<r²>	114.261
(<r²>)^1/2	10.689

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-377.203872
Energy at 298.15K
HF Energy	-377.203872
Nuclear repulsion energy	190.737052

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 PBEPBEultrafine/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'	2989	2971	55.55	180.55	0.02	0.05
2	A'	2977	2958	0.67	54.80	0.56	0.71
3	A'	1402	1394	7.71	4.23	0.72	0.84
4	A'	1354	1345	16.86	2.61	0.43	0.60
5	A'	1326	1318	14.77	1.64	0.67	0.80
6	A'	1126	1120	111.89	4.34	0.12	0.22
7	A'	1044	1037	31.76	3.90	0.74	0.85
8	A'	837	832	28.86	7.76	0.11	0.20
9	A'	724	719	47.29	2.58	0.46	0.63
10	A'	484	481	9.69	1.21	0.73	0.85
11	A'	220	219	1.31	0.22	0.37	0.54
12	A"	3044	3026	12.99	55.49	0.75	0.86
13	A"	1297	1290	15.28	1.13	0.75	0.86
14	A"	1216	1208	14.88	7.06	0.75	0.86
15	A"	1061	1055	113.58	1.60	0.75	0.86
16	A"	892	886	79.08	2.55	0.75	0.86
17	A"	352	350	0.52	0.29	0.75	0.86
18	A"	107	106	1.72	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11225.8 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 11157.3 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.24060	0.13547	0.11085

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.745	-0.840	0.000
C2	0.364	0.630	0.000
F3	-0.392	-1.649	0.000
F4	-0.392	0.941	1.114
F5	-0.392	0.941	-1.114
H6	1.339	-1.063	-0.908
H7	1.339	-1.063	0.908
H8	1.262	1.284	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5191	1.3957	2.3894	2.3894	1.1082	1.1082	2.1863
C2	1.5191		2.4016	1.3822	1.3822	2.1550	2.1550	1.1111
F3	1.3957	2.4016		2.8200	2.8200	2.0414	2.0414	3.3677
F4	2.3894	1.3822	2.8200		2.2288	3.3328	2.6567	2.0242
F5	2.3894	1.3822	2.8200	2.2288		2.6567	3.3328	2.0242
H6	1.1082	2.1550	2.0414	3.3328	2.6567		1.8170	2.5179
H7	1.1082	2.1550	2.0414	2.6567	3.3328	1.8170		2.5179
H8	2.1863	1.1111	3.3677	2.0242	2.0242	2.5179	2.5179

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	110.798	C1	C2	F5	110.798
C1	C2	H8	111.514	C2	C1	F3	110.894
C2	C1	H6	109.219	C2	C1	H7	109.219
F3	C1	H6	108.687	F3	C1	H7	108.687
F4	C2	F5	107.459	F4	C2	H8	108.060
F5	C2	H8	108.060	H6	C1	H7	110.126

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.827
2	C	1.179
3	F	-0.388
4	F	-0.404
5	F	-0.404
6	H	-0.236
7	H	-0.236
8	H	-0.337

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

	x	y	z	Total
	3.124	0.029	0.000	3.124
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.828	-0.358	0.000
y	-0.358	-29.410	0.000
z	0.000	0.000	-29.133

Traceless
	x	y	z
x	3.443	-0.358	0.000
y	-0.358	-1.930	0.000
z	0.000	0.000	-1.514

Polar
3z²-r²	-3.027
x²-y²	3.582
xy	-0.358
xz	0.000
yz	0.000

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

	x	y	z
x	4.789	-0.031	0.000
y	-0.031	4.888	0.000
z	0.000	0.000	4.726

<r²> (average value of r²) Å²

<r²>	105.987
(<r²>)^1/2	10.295

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/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)