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 M06-2X/6-31G**

	hartrees
Energy at 0K	-377.386589
Energy at 298.15K
HF Energy	-377.386589
Nuclear repulsion energy	191.612230

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 M06-2X/6-31G**

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	3159	3002	32.41	40.41	0.68	0.81
2	A	3121	2966	33.62	91.78	0.35	0.52
3	A	3094	2941	15.85	107.37	0.09	0.17
4	A	1522	1447	2.96	9.73	0.74	0.85
5	A	1494	1420	18.75	2.75	0.63	0.77
6	A	1444	1373	35.28	4.88	0.74	0.85
7	A	1363	1296	29.47	3.39	0.75	0.85
8	A	1280	1217	19.50	9.57	0.72	0.84
9	A	1214	1154	122.31	4.86	0.73	0.85
10	A	1188	1129	176.92	2.29	0.66	0.80
11	A	1167	1109	17.25	6.08	0.74	0.85
12	A	1154	1096	10.79	3.30	0.19	0.31
13	A	936	889	25.66	5.51	0.36	0.53
14	A	585	556	4.61	1.65	0.43	0.61
15	A	484	460	18.02	0.68	0.73	0.84
16	A	433	412	6.42	1.45	0.51	0.68
17	A	241	229	8.00	0.04	0.49	0.65
18	A	123	117	7.06	0.00	0.66	0.79

Unscaled Zero Point Vibrational Energy (zpe) 12000.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 11405.4 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 M06-2X/6-31G**

A	B	C
0.30560	0.12308	0.09474

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.764	-0.608	-0.271
C2	0.469	0.021	0.332
F3	-1.862	0.104	0.143
F4	1.540	-0.738	-0.014
F5	0.643	1.260	-0.183
H6	-0.683	-0.567	-1.362
H7	-0.849	-1.647	0.058
H8	0.418	0.101	1.423

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5103	1.3726	2.3221	2.3397	1.0943	1.0937	2.1841
C2	1.5103		2.3403	1.3573	1.3527	2.1318	2.1441	1.0947
F3	1.3726	2.3403		3.5081	2.7779	2.0262	2.0245	2.6147
F4	2.3221	1.3573	3.5081		2.1961	2.6055	2.5577	2.0065
F5	2.3397	1.3527	2.7779	2.1961		2.5464	3.2764	1.9934
H6	1.0943	2.1318	2.0262	2.6055	2.5464		1.7919	3.0683
H7	1.0937	2.1441	2.0245	2.5577	3.2764	1.7919		2.5543
H8	2.1841	1.0947	2.6147	2.0065	1.9934	3.0683	2.5543

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	108.023	C1	C2	F5	109.495
C1	C2	H8	112.980	C2	C1	F3	108.451
C2	C1	H6	108.814	C2	C1	H7	109.818
F3	C1	H6	109.932	F3	C1	H7	109.833
F4	C2	F5	108.262	F4	C2	H8	109.363
F5	C2	H8	108.616	H6	C1	H7	109.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.059
2	C	0.465
3	F	-0.316
4	F	-0.302
5	F	-0.293
6	H	0.140
7	H	0.129
8	H	0.118

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

	x	y	z	Total
	-0.198	-1.401	0.382	1.465
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.354	1.429	1.225
y	1.429	-27.155	0.493
z	1.225	0.493	-24.453

Traceless
	x	y	z
x	-5.550	1.429	1.225
y	1.429	0.749	0.493
z	1.225	0.493	4.801

Polar
3z²-r²	9.602
x²-y²	-4.199
xy	1.429
xz	1.225
yz	0.493

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

	x	y	z
x	3.433	0.006	0.022
y	0.006	3.502	0.027
z	0.022	0.027	3.500

<r²> (average value of r²) Å²

<r²>	109.741
(<r²>)^1/2	10.476

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-377.384219
Energy at 298.15K
HF Energy	-377.384219
Nuclear repulsion energy	194.733324

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 M06-2X/6-31G**

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'	3105	2951	64.36	104.93	0.10	0.18
2	A'	3085	2932	8.78	73.67	0.28	0.44
3	A'	1518	1443	5.72	7.93	0.74	0.85
4	A'	1471	1398	38.46	3.13	0.52	0.68
5	A'	1443	1371	22.68	4.08	0.74	0.85
6	A'	1230	1169	119.10	6.13	0.44	0.61
7	A'	1161	1104	15.07	3.03	0.75	0.86
8	A'	910	865	30.09	7.81	0.22	0.37
9	A'	777	739	48.86	2.58	0.55	0.71
10	A'	519	494	12.98	1.42	0.75	0.85
11	A'	232	221	1.84	0.08	0.31	0.47
12	A"	3144	2988	25.53	55.72	0.75	0.86
13	A"	1442	1371	45.51	1.75	0.75	0.86
14	A"	1297	1233	24.03	17.44	0.75	0.86
15	A"	1202	1143	90.50	1.16	0.75	0.86
16	A"	990	941	43.09	3.83	0.75	0.86
17	A"	374	356	0.13	0.12	0.75	0.86
18	A"	109	104	1.95	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12005.2 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 11409.7 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 M06-2X/6-31G**

A	B	C
0.24715	0.14357	0.11746

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	-0.825	0.000
C2	0.359	0.633	0.000
F3	-0.391	-1.587	0.000
F4	-0.391	0.902	1.095
F5	-0.391	0.902	-1.095
H6	1.337	-1.046	-0.895
H7	1.337	-1.046	0.895
H8	1.235	1.293	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.5092	1.3695	2.3403	2.3403	1.0947	1.0947	2.1734
C2	1.5092		2.3434	1.3539	1.3539	2.1398	2.1398	1.0967
F3	1.3695	2.3434		2.7191	2.7191	2.0201	2.0201	3.3071
F4	2.3403	1.3539	2.7191		2.1895	3.2775	2.6119	1.9989
F5	2.3403	1.3539	2.7191	2.1895		2.6119	3.2775	1.9989
H6	1.0947	2.1398	2.0201	3.2775	2.6119		1.7905	2.5064
H7	1.0947	2.1398	2.0201	2.6119	3.2775	1.7905		2.5064
H8	2.1734	1.0967	3.3071	1.9989	1.9989	2.5064	2.5064

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	109.532	C1	C2	F5	109.532
C1	C2	H8	112.060	C2	C1	F3	108.886
C2	C1	H6	109.492	C2	C1	H7	109.492
F3	C1	H6	109.615	F3	C1	H7	109.615
F4	C2	F5	107.915	F4	C2	H8	108.854
F5	C2	H8	108.854	H6	C1	H7	109.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.069
2	C	0.476
3	F	-0.310
4	F	-0.296
5	F	-0.296
6	H	0.128
7	H	0.128
8	H	0.102

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

	x	y	z	Total
	2.965	0.109	0.000	2.967
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.710	-0.295	0.000
y	-0.295	-28.062	0.000
z	0.000	0.000	-27.909

Traceless
	x	y	z
x	3.276	-0.295	0.000
y	-0.295	-1.753	0.000
z	0.000	0.000	-1.523

Polar
3z²-r²	-3.045
x²-y²	3.352
xy	-0.295
xz	0.000
yz	0.000

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

	x	y	z
x	3.503	0.020	0.000
y	0.020	3.487	0.000
z	0.000	0.000	3.505

<r²> (average value of r²) Å²

<r²>	100.988
(<r²>)^1/2	10.049

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

using model chemistry: M06-2X/6-31G**

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: M06-2X/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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