CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-39.537860
Energy at 298.15K	-39.548113
HF Energy	-39.537860
Nuclear repulsion energy	59.730595

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3333	3004	0.00
2	A_g	1628	1467	0.00
3	A_g	1432	1291	0.00
4	A_g	1148	1035	0.00
5	A_g	690	622	0.00
6	A_g	192	173	0.00
7	A_u	3439	3100	13.46
8	A_u	1208	1089	4.08
9	A_u	834	752	8.00
10	A_u	103	93	7.44
11	B_g	3418	3081	0.00
12	B_g	1399	1261	0.00
13	B_g	1046	943	0.00
14	B_u	3335	3006	29.16
15	B_u	1616	1456	9.09
16	B_u	1357	1223	128.93
17	B_u	591	533	128.46
18	B_u	187	169	9.95

Unscaled Zero Point Vibrational Energy (zpe) 13478.5 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 12149.5 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/CEP-31G

A	B	C
0.93106	0.01885	0.01860

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.503	0.574	0.000
C2	-0.503	-0.574	0.000
Br3	-0.503	2.315	0.000
Br4	0.503	-2.315	0.000
H5	1.115	0.593	0.890
H6	1.115	0.593	-0.890
H7	-1.115	-0.593	0.890
H8	-1.115	-0.593	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5266	2.0108	2.8889	1.0800	1.0800	2.1846	2.1846
C2	1.5266		2.8889	2.0108	2.1846	2.1846	1.0800	1.0800
Br3	2.0108	2.8889		4.7378	2.5252	2.5252	3.1017	3.1017
Br4	2.8889	2.0108	4.7378		3.1017	3.1017	2.5252	2.5252
H5	1.0800	2.1846	2.5252	3.1017		1.7791	2.5263	3.0898
H6	1.0800	2.1846	2.5252	3.1017	1.7791		3.0898	2.5263
H7	2.1846	1.0800	3.1017	2.5252	2.5263	3.0898		1.7791
H8	2.1846	1.0800	3.1017	2.5252	3.0898	2.5263	1.7791

picture of Ethane, 1,2-dibromo- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.731	C1	C2	H7	112.753
C1	C2	H8	112.753	C2	C1	Br3	108.731
C2	C1	H5	112.753	C2	C1	H6	112.753
Br3	C1	H5	105.582	Br3	C1	H6	105.582
Br4	C2	H7	105.582	Br4	C2	H8	105.582
H5	C1	H6	110.900	H7	C2	H8	110.900

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.360
2	C	-0.360
3	Br	-0.024
4	Br	-0.024
5	H	0.192
6	H	0.192
7	H	0.192
8	H	0.192

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.727	2.490	0.000
y	2.490	-53.955	0.000
z	0.000	0.000	-43.145

Traceless
	x	y	z
x	5.823	2.490	0.000
y	2.490	-11.019	0.000
z	0.000	0.000	5.196

Polar
3z²-r²	10.392
x²-y²	11.228
xy	2.490
xz	0.000
yz	0.000

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

	x	y	z
x	5.499	-3.434	0.000
y	-3.434	12.693	0.000
z	0.000	0.000	3.394

<r²> (average value of r²) Å²

<r²>	121.885
(<r²>)^1/2	11.040

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-39.532971
Energy at 298.15K
HF Energy	-39.532971
Nuclear repulsion energy	60.600472

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/CEP-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	3394	3060	1.19	126.67	0.75	0.86
2	A	3310	2984	54.53	311.12	0.02	0.04
3	A	1608	1450	0.25	13.70	0.61	0.76
4	A	1443	1301	42.47	13.74	0.27	0.43
5	A	1302	1174	2.60	28.06	0.74	0.85
6	A	1131	1019	0.45	8.19	0.63	0.78
7	A	998	900	13.98	21.40	0.42	0.59
8	A	560	505	19.96	46.11	0.11	0.19
9	A	236	213	1.83	4.15	0.49	0.66
10	A	77	69	0.57	4.20	0.74	0.85
11	B	3404	3069	11.01	36.35	0.75	0.86
12	B	3298	2973	10.46	50.88	0.75	0.86
13	B	1602	1444	10.59	26.15	0.75	0.86
14	B	1419	1279	128.89	5.21	0.75	0.86
15	B	1228	1106	3.67	10.99	0.75	0.86
16	B	946	853	27.61	3.09	0.75	0.86
17	B	595	536	42.25	37.10	0.75	0.86
18	B	369	332	10.69	8.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13459.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 12132.7 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 HF/CEP-31G

A	B	C
0.25327	0.02859	0.02644

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.330	0.690	1.180
C2	-0.330	-0.690	1.180
Br3	-0.330	1.868	-0.292
Br4	0.330	-1.868	-0.292
H5	0.078	1.217	2.092
H6	1.403	0.638	1.059
H7	-0.078	-1.217	2.092
H8	-1.403	-0.638	1.059

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5292	1.9978	2.9507	1.0836	1.0806	2.1529	2.1862
C2	1.5292		2.9507	1.9978	2.1529	2.1862	1.0836	1.0806
Br3	1.9978	2.9507		3.7932	2.5053	2.5181	3.9071	3.0417
Br4	2.9507	1.9978	3.7932		3.9071	3.0417	2.5053	2.5181
H5	1.0836	2.1529	2.5053	3.9071		1.7772	2.4393	2.5888
H6	1.0806	2.1862	2.5181	3.0417	1.7772		2.5888	3.0817
H7	2.1529	1.0836	3.9071	2.5053	2.4393	2.5888		1.7772
H8	2.1862	1.0806	3.0417	2.5181	2.5888	3.0817	1.7772

picture of Ethane, 1,2-dibromo- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.898	C1	C2	H7	109.797
C1	C2	H8	112.660	C2	C1	Br3	112.898
C2	C1	H5	109.797	C2	C1	H6	112.660
Br3	C1	H5	104.868	Br3	C1	H6	105.887
Br4	C2	H7	104.868	Br4	C2	H8	105.887
H5	C1	H6	110.402	H7	C2	H8	110.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.365
2	C	-0.365
3	Br	-0.012
4	Br	-0.012
5	H	0.178
6	H	0.199
7	H	0.178
8	H	0.199

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

	x	y	z	Total
	0.000	0.000	3.484	3.484
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.925	1.446	0.000
y	1.446	-49.885	0.000
z	0.000	0.000	-38.708

Traceless
	x	y	z
x	1.372	1.446	0.000
y	1.446	-9.069	0.000
z	0.000	0.000	7.697

Polar
3z²-r²	15.393
x²-y²	6.960
xy	1.446
xz	0.000
yz	0.000

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

	x	y	z
x	4.298	-1.501	0.000
y	-1.501	8.004	0.000
z	0.000	0.000	7.422

<r²> (average value of r²) Å²

<r²>	113.470
(<r²>)^1/2	10.652

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: HF/CEP-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: HF/CEP-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)