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 HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-375.931874
Energy at 298.15K
HF Energy	-375.931874
Nuclear repulsion energy	193.599223

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 HF/6-311+G(3df,2p)

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	3277	2977	40.15	23.80	0.38	0.55
2	A	3254	2956	15.65	92.72	0.35	0.52
3	A	3215	2922	21.97	109.69	0.06	0.12
4	A	1630	1481	8.18	3.13	0.74	0.85
5	A	1607	1460	12.29	1.77	0.34	0.50
6	A	1537	1397	25.58	1.84	0.74	0.85
7	A	1474	1339	22.04	1.15	0.75	0.86
8	A	1382	1256	21.71	3.45	0.67	0.80
9	A	1280	1163	112.91	3.43	0.61	0.76
10	A	1244	1131	138.84	3.09	0.75	0.86
11	A	1230	1117	129.84	1.51	0.23	0.38
12	A	1199	1090	83.45	5.07	0.36	0.53
13	A	990	900	35.58	4.62	0.22	0.36
14	A	637	578	5.27	1.49	0.24	0.39
15	A	520	473	24.01	0.40	0.73	0.85
16	A	465	423	6.17	1.23	0.37	0.53
17	A	267	243	9.38	0.05	0.49	0.66
18	A	130	118	9.81	0.02	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12668.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 11510.8 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 HF/6-311+G(3df,2p)

A	B	C
0.31467	0.12404	0.09607

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.780	-0.579	-0.278
C2	0.468	0.019	0.322
F3	-1.855	0.123	0.150
F4	1.504	-0.753	-0.007
F5	0.691	1.229	-0.182
H6	-0.728	-0.528	-1.357
H7	-0.880	-1.607	0.042
H8	0.417	0.102	1.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5089	1.3530	2.3072	2.3334	1.0812	1.0809	2.1697
C2	1.5089		2.3312	1.3338	1.3296	2.1330	2.1304	1.0804
F3	1.3530	2.3312		3.4748	2.7955	1.9914	1.9883	2.5918
F4	2.3072	1.3338	3.4748		2.1497	2.6182	2.5328	1.9719
F5	2.3334	1.3296	2.7955	2.1497		2.5464	3.2497	1.9603
H6	1.0812	2.1330	1.9914	2.6182	2.5464		1.7728	3.0494
H7	1.0809	2.1304	1.9883	2.5328	3.2497	1.7728		2.5376
H8	2.1697	1.0804	2.5918	1.9719	1.9603	3.0494	2.5376

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	108.355	C1	C2	F5	110.418
C1	C2	H8	112.806	C2	C1	F3	108.969
C2	C1	H6	109.777	C2	C1	H7	109.581
F3	C1	H6	109.289	F3	C1	H7	109.044
F4	C2	F5	107.631	F4	C2	H8	109.081
F5	C2	H8	108.416	H6	C1	H7	110.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.268
2	C	0.998
3	F	-0.549
4	F	-0.555
5	F	-0.562
6	H	0.139
7	H	0.133
8	H	0.128

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

	x	y	z	Total
	-0.321	-1.592	0.428	1.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.770	1.907	1.710
y	1.907	-28.029	0.551
z	1.710	0.551	-24.544

Traceless
	x	y	z
x	-6.484	1.907	1.710
y	1.907	0.628	0.551
z	1.710	0.551	5.856

Polar
3z²-r²	11.711
x²-y²	-4.742
xy	1.907
xz	1.710
yz	0.551

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

	x	y	z
x	4.007	-0.033	-0.007
y	-0.033	3.895	0.045
z	-0.007	0.045	3.724

<r²> (average value of r²) Å²

<r²>	108.945
(<r²>)^1/2	10.438

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-375.929734
Energy at 298.15K
HF Energy	-375.929734
Nuclear repulsion energy	196.317346

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 HF/6-311+G(3df,2p)

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'	3233	2938	60.84	108.82	0.08	0.14
2	A'	3203	2910	9.95	73.74	0.18	0.31
3	A'	1624	1475	10.49	2.44	0.74	0.85
4	A'	1581	1437	22.17	2.45	0.27	0.42
5	A'	1547	1405	24.26	1.31	0.66	0.80
6	A'	1307	1187	154.07	3.75	0.30	0.46
7	A'	1217	1106	33.48	3.48	0.75	0.85
8	A'	944	858	41.77	7.55	0.11	0.20
9	A'	829	753	64.44	2.20	0.39	0.57
10	A'	571	519	16.39	0.80	0.75	0.86
11	A'	258	235	2.08	0.16	0.36	0.53
12	A"	3257	2959	24.12	44.03	0.75	0.86
13	A"	1531	1391	32.65	0.96	0.75	0.86
14	A"	1402	1274	29.15	5.83	0.75	0.86
15	A"	1267	1151	132.07	1.62	0.75	0.86
16	A"	1056	959	63.99	2.02	0.75	0.86
17	A"	399	362	0.31	0.14	0.75	0.86
18	A"	130	118	2.57	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12677.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 11518.3 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 HF/6-311+G(3df,2p)

A	B	C
0.25813	0.14194	0.11698

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	-0.835	0.000
C2	0.348	0.625	0.000
F3	-0.381	-1.606	0.000
F4	-0.381	0.920	1.073
F5	-0.381	0.920	-1.073
H6	1.307	-1.053	-0.886
H7	1.307	-1.053	0.886
H8	1.230	1.253	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5078	1.3484	2.3354	2.3354	1.0821	1.0821	2.1478
C2	1.5078		2.3475	1.3303	1.3303	2.1262	2.1262	1.0827
F3	1.3484	2.3475		2.7451	2.7451	1.9847	1.9847	3.2818
F4	2.3354	1.3303	2.7451		2.1460	3.2526	2.6035	1.9640
F5	2.3354	1.3303	2.7451	2.1460		2.6035	3.2526	1.9640
H6	1.0821	2.1262	1.9847	3.2526	2.6035		1.7714	2.4713
H7	1.0821	2.1262	1.9847	2.6035	3.2526	1.7714		2.4713
H8	2.1478	1.0827	3.2818	1.9640	1.9640	2.4713	2.4713

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	110.598	C1	C2	F5	110.598
C1	C2	H8	110.951	C2	C1	F3	110.429
C2	C1	H6	109.261	C2	C1	H7	109.261
F3	C1	H6	109.001	F3	C1	H7	109.001
F4	C2	F5	107.528	F4	C2	H8	108.531
F5	C2	H8	108.531	H6	C1	H7	109.876

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.246
2	C	1.044
3	F	-0.565
4	F	-0.558
5	F	-0.558
6	H	0.133
7	H	0.133
8	H	0.124

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

	x	y	z	Total
	3.420	0.088	0.000	3.421
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.209	-0.388	0.000
y	-0.388	-28.878	0.000
z	0.000	0.000	-28.688

Traceless
	x	y	z
x	3.574	-0.388	0.000
y	-0.388	-1.930	0.000
z	0.000	0.000	-1.644

Polar
3z²-r²	-3.288
x²-y²	3.670
xy	-0.388
xz	0.000
yz	0.000

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

	x	y	z
x	3.873	-0.009	0.000
y	-0.009	3.933	0.000
z	0.000	0.000	3.833

<r²> (average value of r²) Å²

<r²>	101.033
(<r²>)^1/2	10.052

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

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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