CCCBDB calculation results Page

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-638.691149
Energy at 298.15K	-638.696028
HF Energy	-638.691149
Nuclear repulsion energy	157.333715

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2984	14.63
2	A'	3076	2941	18.87
3	A'	1511	1445	2.94
4	A'	1489	1423	5.24
5	A'	1422	1360	3.46
6	A'	1285	1229	6.61
7	A'	1086	1038	61.66
8	A'	1072	1025	68.57
9	A'	791	756	41.70
10	A'	388	371	2.56
11	A'	244	233	10.93
12	A"	3188	3048	6.87
13	A"	3132	2994	15.52
14	A"	1303	1246	0.05
15	A"	1222	1168	1.42
16	A"	1061	1014	1.87
17	A"	780	746	0.76
18	A"	121	115	9.52

Unscaled Zero Point Vibrational Energy (zpe) 13147.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 12568.6 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 wB97X-D/cc-pVTZ

A	B	C
1.00922	0.07994	0.07621

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	0.990	-0.528	0.000
Cl3	-1.664	-0.042	0.000
F4	2.265	0.002	0.000
H5	0.112	1.231	0.888
H6	0.112	1.231	-0.888
H7	0.870	-1.146	0.890
H8	0.870	-1.146	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5129	1.7894	2.3465	1.0859	1.0859	2.1579	2.1579
C2	1.5129		2.6975	1.3811	2.1569	2.1569	1.0904	1.0904
Cl3	1.7894	2.6975		3.9288	2.3588	2.3588	2.9039	2.9039
F4	2.3465	1.3811	3.9288		2.6327	2.6327	2.0141	2.0141
H5	1.0859	2.1569	2.3588	2.6327		1.7767	2.4948	3.0639
H6	1.0859	2.1569	2.3588	2.6327	1.7767		3.0639	2.4948
H7	2.1579	1.0904	2.9039	2.0141	2.4948	3.0639		1.7806
H8	2.1579	1.0904	2.9039	2.0141	3.0639	2.4948	1.7806

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.260	C1	C2	H7	110.931
C1	C2	H8	110.931	C2	C1	Cl3	109.253
C2	C1	H5	111.120	C2	C1	H6	111.120
Cl3	C1	H5	107.717	Cl3	C1	H6	107.717
F4	C2	H7	108.588	F4	C2	H8	108.588
H5	C1	H6	109.790	H7	C2	H8	109.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-638.690535
Energy at 298.15K	-638.695545
HF Energy	-638.690535
Nuclear repulsion energy	161.065520

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3035	4.71
2	A	3120	2983	27.26
3	A	3109	2972	5.68
4	A	3054	2920	27.85
5	A	1514	1447	4.39
6	A	1466	1401	12.61
7	A	1453	1389	7.09
8	A	1348	1289	23.26
9	A	1294	1237	2.14
10	A	1230	1176	5.52
11	A	1123	1074	67.79
12	A	1066	1019	25.71
13	A	987	944	6.94
14	A	856	819	8.71
15	A	699	668	28.22
16	A	470	449	12.47
17	A	288	276	0.89
18	A	130	124	2.09

Unscaled Zero Point Vibrational Energy (zpe) 13190.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 12610.4 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 wB97X-D/cc-pVTZ

A	B	C
0.46129	0.10802	0.09496

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.834	-0.296
C2	1.198	0.408	0.363
Cl3	-1.439	-0.283	0.064
F4	1.681	-0.749	-0.203
H5	-0.376	1.818	0.064
H6	0.028	0.862	-1.376
H7	1.947	1.193	0.222
H8	1.053	0.234	1.430

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5048	1.7911	2.3742	1.0875	1.0864	2.1277	2.1534
C2	1.5048		2.7423	1.3764	2.1344	2.1450	1.0934	1.0906
Cl3	1.7911	2.7423		3.1659	2.3545	2.3532	3.6963	2.8885
F4	2.3742	1.3764	3.1659		3.3009	2.5893	2.0057	2.0078
H5	1.0875	2.1344	2.3545	3.3009		1.7753	2.4106	2.5334
H6	1.0864	2.1450	2.3532	2.5893	1.7753		2.5187	3.0530
H7	2.1277	1.0934	3.6963	2.0057	2.4106	2.5187		1.7823
H8	2.1534	1.0906	2.8885	2.0078	2.5334	3.0530	1.7823

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.905	C1	C2	H7	108.926
C1	C2	H8	111.130	C2	C1	Cl3	112.331
C2	C1	H5	109.799	C2	C1	H6	110.711
Cl3	C1	H5	107.217	Cl3	C1	H6	107.175
F4	C2	H7	108.047	F4	C2	H8	108.386
H5	C1	H6	109.494	H7	C2	H8	109.385

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.106
2	C	0.149
3	Cl	-0.154
4	F	-0.229
5	H	0.108
6	H	0.117
7	H	0.054
8	H	0.061

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

	x	y	z	Total
	0.859	2.602	0.287	2.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.178	2.297	1.003
y	2.297	-29.306	-0.493
z	1.003	-0.493	-29.277

Traceless
	x	y	z
x	-3.887	2.297	1.003
y	2.297	1.922	-0.493
z	1.003	-0.493	1.965

Polar
3z²-r²	3.931
x²-y²	-3.873
xy	2.297
xz	1.003
yz	-0.493

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

	x	y	z
x	6.318	0.796	-0.049
y	0.796	5.287	-0.153
z	-0.049	-0.153	4.668

<r²> (average value of r²) Å²

<r²>	116.295
(<r²>)^1/2	10.784

	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 CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)