CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-636.930761
Energy at 298.15K	-636.935704
HF Energy	-636.930761
Nuclear repulsion energy	154.108668

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3008	21.54
2	A'	3320	2989	22.02
3	A'	1670	1504	3.13
4	A'	1646	1482	9.02
5	A'	1540	1387	3.14
6	A'	1416	1275	21.22
7	A'	1175	1058	18.99
8	A'	1059	954	116.35
9	A'	749	674	78.83
10	A'	383	345	4.45
11	A'	255	230	21.50
12	A"	3430	3088	16.83
13	A"	3392	3054	16.51
14	A"	1414	1273	0.08
15	A"	1303	1173	3.62
16	A"	1146	1032	1.49
17	A"	887	798	1.25
18	A"	128	115	20.92

Unscaled Zero Point Vibrational Energy (zpe) 14125.3 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 12718.4 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 HF/SDD

A	B	C
0.98345	0.07637	0.07280

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.633	0.000
C2	1.021	-0.488	0.000
Cl3	-1.704	-0.136	0.000
F4	2.311	0.129	0.000
H5	0.060	1.238	0.885
H6	0.060	1.238	-0.885
H7	0.961	-1.098	0.886
H8	0.961	-1.098	-0.886

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5167	1.8696	2.3658	1.0737	1.0737	2.1685	2.1685
C2	1.5167		2.7483	1.4299	2.1650	2.1650	1.0768	1.0768
Cl3	1.8696	2.7483		4.0243	2.4053	2.4053	2.9683	2.9683
F4	2.3658	1.4299	4.0243		2.6610	2.6610	2.0280	2.0280
H5	1.0737	2.1650	2.4053	2.6610		1.7694	2.5034	3.0662
H6	1.0737	2.1650	2.4053	2.6610	1.7694		3.0662	2.5034
H7	2.1685	1.0768	2.9683	2.0280	2.5034	3.0662		1.7714
H8	2.1685	1.0768	2.9683	2.0280	3.0662	2.5034	1.7714

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	106.775	C1	C2	H7	112.357
C1	C2	H8	112.357	C2	C1	Cl3	108.050
C2	C1	H5	112.266	C2	C1	H6	112.266
Cl3	C1	H5	106.450	Cl3	C1	H6	106.450
F4	C2	H7	107.160	F4	C2	H8	107.160
H5	C1	H6	110.968	H7	C2	H8	110.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.423
2	C	0.062
3	Cl	-0.139
4	F	-0.393
5	H	0.251
6	H	0.251
7	H	0.195
8	H	0.195

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

	x	y	z	Total
	-0.006	-0.059	0.000	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.717	-2.027	0.000
y	-2.027	-28.641	0.000
z	0.000	0.000	-29.404

Traceless
	x	y	z
x	-13.695	-2.027	0.000
y	-2.027	7.420	0.000
z	0.000	0.000	6.275

Polar
3z²-r²	12.550
x²-y²	-14.077
xy	-2.027
xz	0.000
yz	0.000

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

	x	y	z
x	5.765	0.893	0.000
y	0.893	3.509	0.000
z	0.000	0.000	3.024

<r²> (average value of r²) Å²

<r²>	139.455
(<r²>)^1/2	11.809

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-636.928595
Energy at 298.15K	-636.933648
HF Energy	-636.928595
Nuclear repulsion energy	157.861362

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3409	3069	10.80
2	A	3369	3034	20.75
3	A	3325	2994	25.76
4	A	3289	2961	33.64
5	A	1651	1486	3.96
6	A	1617	1456	11.16
7	A	1549	1395	13.02
8	A	1466	1320	42.91
9	A	1367	1231	0.99
10	A	1308	1178	2.71
11	A	1191	1073	25.81
12	A	1123	1011	52.31
13	A	1060	955	18.54
14	A	916	825	28.76
15	A	654	589	47.01
16	A	482	434	23.05
17	A	303	273	2.12
18	A	126	114	5.13

Unscaled Zero Point Vibrational Energy (zpe) 14101.9 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 12697.4 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 HF/SDD

A	B	C
0.44482	0.10296	0.09095

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.853	-0.318
C2	1.208	0.418	0.395
Cl3	-1.480	-0.282	0.065
F4	1.721	-0.762	-0.213
H5	-0.358	1.831	0.009
H6	0.072	0.828	-1.386
H7	1.974	1.173	0.293
H8	1.038	0.194	1.435

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5101	1.8661	2.3984	1.0759	1.0746	2.1380	2.1663
C2	1.5101		2.7974	1.4224	2.1446	2.1520	1.0806	1.0771
Cl3	1.8661	2.7974		3.2485	2.3927	2.3969	3.7551	2.9063
F4	2.3984	1.4224	3.2485		3.3303	2.5729	2.0156	2.0234
H5	1.0759	2.1446	2.3927	3.3303		1.7708	2.4399	2.5816
H6	1.0746	2.1520	2.3969	2.5729	1.7708		2.5605	3.0485
H7	2.1380	1.0806	3.7551	2.0156	2.4399	2.5605		1.7716
H8	2.1663	1.0771	2.9063	2.0234	2.5816	3.0485	1.7716

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	109.705	C1	C2	H7	110.123
C1	C2	H8	112.640	C2	C1	Cl3	111.464
C2	C1	H5	110.936	C2	C1	H6	111.618
Cl3	C1	H5	105.677	Cl3	C1	H6	106.032
F4	C2	H7	106.476	F4	C2	H8	107.287
H5	C1	H6	110.855	H7	C2	H8	110.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.418
2	C	0.055
3	Cl	-0.124
4	F	-0.382
5	H	0.228
6	H	0.258
7	H	0.181
8	H	0.201

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

	x	y	z	Total
	1.076	3.839	0.583	4.029
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.633	3.341	1.791
y	3.341	-29.954	-0.735
z	1.791	-0.735	-29.206

Traceless
	x	y	z
x	-6.053	3.341	1.791
y	3.341	2.466	-0.735
z	1.791	-0.735	3.587

Polar
3z²-r²	7.174
x²-y²	-5.680
xy	3.341
xz	1.791
yz	-0.735

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

	x	y	z
x	5.029	1.105	-0.315
y	1.105	4.097	-0.180
z	-0.315	-0.180	3.174

<r²> (average value of r²) Å²

<r²>	121.035
(<r²>)^1/2	11.002

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

using model chemistry: HF/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: HF/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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