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 BLYP/Def2TZVPP

	hartrees
Energy at 0K	-5226.973421
Energy at 298.15K
HF Energy	-5226.973421
Nuclear repulsion energy	409.667736

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 BLYP/Def2TZVPP

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_g	3038	3038	0.00	167.74	0.03	0.06
2	A_g	1453	1453	0.00	7.57	0.75	0.86
3	A_g	1228	1228	0.00	49.73	0.42	0.59
4	A_g	1026	1026	0.00	19.12	0.65	0.79
5	A_g	602	602	0.00	144.16	0.29	0.45
6	A_g	175	175	0.00	6.60	0.29	0.45
7	A_u	3120	3120	0.54	0.00	0.00	0.00
8	A_u	1058	1058	2.83	0.00	0.00	0.00
9	A_u	743	743	3.67	0.00	0.00	0.00
10	A_u	98	98	4.15	0.00	0.00	0.00
11	B_g	3096	3096	0.00	80.74	0.75	0.86
12	B_g	1249	1249	0.00	2.09	0.75	0.86
13	B_g	907	907	0.00	2.63	0.75	0.86
14	B_u	3048	3048	4.97	0.00	0.00	0.00
15	B_u	1451	1451	5.69	0.00	0.00	0.00
16	B_u	1166	1166	51.64	0.00	0.00	0.00
17	B_u	533	533	84.32	0.00	0.00	0.00
18	B_u	170	170	7.55	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12080.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12080.0 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 BLYP/Def2TZVPP

A	B	C
0.93487	0.01894	0.01870

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.500	0.566	0.000
C2	-0.500	-0.566	0.000
Br3	-0.500	2.310	0.000
Br4	0.500	-2.310	0.000
H5	1.120	0.585	0.897
H6	1.120	0.585	-0.897
H7	-1.120	-0.585	0.897
H8	-1.120	-0.585	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5102	2.0104	2.8755	1.0901	1.0901	2.1801	2.1801
C2	1.5102		2.8755	2.0104	2.1801	2.1801	1.0901	1.0901
Br3	2.0104	2.8755		4.7265	2.5300	2.5300	3.0935	3.0935
Br4	2.8755	2.0104	4.7265		3.0935	3.0935	2.5300	2.5300
H5	1.0901	2.1801	2.5300	3.0935		1.7930	2.5272	3.0987
H6	1.0901	2.1801	2.5300	3.0935	1.7930		3.0987	2.5272
H7	2.1801	1.0901	3.0935	2.5300	2.5272	3.0987		1.7930
H8	2.1801	1.0901	3.0935	2.5300	3.0987	2.5272	1.7930

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	108.696	C1	C2	H7	112.958
C1	C2	H8	112.958	C2	C1	Br3	108.696
C2	C1	H5	112.958	C2	C1	H6	112.958
Br3	C1	H5	105.497	Br3	C1	H6	105.497
Br4	C2	H7	105.497	Br4	C2	H8	105.497
H5	C1	H6	110.661	H7	C2	H8	110.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.150
3	Br	-0.140
4	Br	-0.140
5	H	0.145
6	H	0.145
7	H	0.145
8	H	0.145

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	-49.437	1.414	0.000
y	1.414	-56.514	0.000
z	0.000	0.000	-50.013

Traceless
	x	y	z
x	3.827	1.414	0.000
y	1.414	-6.790	0.000
z	0.000	0.000	2.963

Polar
3z²-r²	5.926
x²-y²	7.078
xy	1.414
xz	0.000
yz	0.000

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

	x	y	z
x	8.476	-2.069	0.000
y	-2.069	15.415	0.000
z	0.000	0.000	7.380

<r²> (average value of r²) Å²

<r²>	439.863
(<r²>)^1/2	20.973

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-5226.969139
Energy at 298.15K
HF Energy	-5226.969139
Nuclear repulsion energy	441.499307

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 BLYP/Def2TZVPP

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	3071	3071	0.01	92.42	0.73	0.85
2	A	3012	3012	14.26	287.00	0.02	0.04
3	A	1428	1428	0.61	3.24	0.75	0.86
4	A	1262	1262	18.60	4.26	0.40	0.57
5	A	1143	1143	1.85	9.78	0.75	0.86
6	A	995	995	1.80	2.52	0.51	0.68
7	A	869	869	8.00	6.82	0.32	0.48
8	A	510	510	8.06	18.97	0.07	0.12
9	A	217	217	1.37	2.09	0.30	0.47
10	A	72	72	0.23	1.23	0.68	0.81
11	B	3086	3086	1.50	24.99	0.75	0.86
12	B	3003	3003	1.69	59.58	0.75	0.86
13	B	1426	1426	10.07	11.54	0.75	0.86
14	B	1231	1231	72.61	4.40	0.75	0.86
15	B	1083	1083	1.67	2.75	0.75	0.86
16	B	817	817	20.08	0.98	0.75	0.86
17	B	542	542	18.65	10.09	0.75	0.86
18	B	337	337	7.71	2.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12051.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12051.0 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 BLYP/Def2TZVPP

A	B	C
0.25072	0.02899	0.02671

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.316	0.688	1.190
C2	-0.316	-0.688	1.190
Br3	-0.316	1.857	-0.295
Br4	0.316	-1.857	-0.295
H5	0.037	1.221	2.104
H6	1.402	0.651	1.098
H7	-0.037	-1.221	2.104
H8	-1.402	-0.651	1.098

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5132	1.9933	2.9463	1.0946	1.0910	2.1454	2.1803
C2	1.5132		2.9463	1.9933	2.1454	2.1803	1.0946	1.0910
Br3	1.9933	2.9463		3.7673	2.5069	2.5196	3.9128	3.0683
Br4	2.9463	1.9933	3.7673		3.9128	3.0683	2.5069	2.5196
H5	1.0946	2.1454	2.5069	3.9128		1.7893	2.4436	2.5668
H6	1.0910	2.1803	2.5196	3.0683	1.7893		2.5668	3.0926
H7	2.1454	1.0946	3.9128	2.5069	2.4436	2.5668		1.7893
H8	2.1803	1.0910	3.0683	2.5196	2.5668	3.0926	1.7893

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	113.626	C1	C2	H7	109.665
C1	C2	H8	112.689	C2	C1	Br3	113.626
C2	C1	H5	109.665	C2	C1	H6	112.689
Br3	C1	H5	104.784	Br3	C1	H6	105.811
Br4	C2	H7	104.784	Br4	C2	H8	105.811
H5	C1	H6	109.908	H7	C2	H8	109.908

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	C	-0.143
3	Br	-0.127
4	Br	-0.127
5	H	0.135
6	H	0.135
7	H	0.135
8	H	0.135

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	2.593	2.593
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.790	0.947	0.000
y	0.947	-54.548	0.000
z	0.000	0.000	-45.685

Traceless
	x	y	z
x	0.327	0.947	0.000
y	0.947	-6.811	0.000
z	0.000	0.000	6.484

Polar
3z²-r²	12.968
x²-y²	4.758
xy	0.947
xz	0.000
yz	0.000

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

	x	y	z
x	7.790	-0.798	0.000
y	-0.798	11.649	0.000
z	0.000	0.000	9.794

<r²> (average value of r²) Å²

<r²>	328.608
(<r²>)^1/2	18.128

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

using model chemistry: BLYP/Def2TZVPP

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: BLYP/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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