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/cc-pVDZ

	hartrees
Energy at 0K	-5226.880343
Energy at 298.15K	-5226.890324
HF Energy	-5226.880343
Nuclear repulsion energy	408.238192

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3029	3034	0.00
2	A_g	1426	1429	0.00
3	A_g	1210	1212	0.00
4	A_g	1030	1032	0.00
5	A_g	606	607	0.00
6	A_g	176	176	0.00
7	A_u	3115	3120	1.97
8	A_u	1041	1043	2.84
9	A_u	743	744	4.53
10	A_u	97	98	3.71
11	B_g	3092	3097	0.00
12	B_g	1231	1233	0.00
13	B_g	893	895	0.00
14	B_u	3036	3041	7.23
15	B_u	1417	1419	3.47
16	B_u	1145	1147	56.00
17	B_u	538	539	84.51
18	B_u	172	173	7.35

Unscaled Zero Point Vibrational Energy (zpe) 11999.3 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 12018.5 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 BLYP/cc-pVDZ

A	B	C
0.92362	0.01882	0.01858

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.501	0.570	0.000
C2	-0.501	-0.570	0.000
Br3	-0.501	2.317	0.000
Br4	0.501	-2.317	0.000
H5	1.130	0.587	0.906
H6	1.130	0.587	-0.906
H7	-1.130	-0.587	0.906
H8	-1.130	-0.587	-0.906

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5183	2.0135	2.8873	1.1031	1.1031	2.1955	2.1955
C2	1.5183		2.8873	2.0135	2.1955	2.1955	1.1031	1.1031
Br3	2.0135	2.8873		4.7410	2.5443	2.5443	3.1064	3.1064
Br4	2.8873	2.0135	4.7410		3.1064	3.1064	2.5443	2.5443
H5	1.1031	2.1955	2.5443	3.1064		1.8122	2.5466	3.1256
H6	1.1031	2.1955	2.5443	3.1064	1.8122		3.1256	2.5466
H7	2.1955	1.1031	3.1064	2.5443	2.5466	3.1256		1.8122
H8	2.1955	1.1031	3.1064	2.5443	3.1256	2.5466	1.8122

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	108.865	C1	C2	H7	112.804
C1	C2	H8	112.804	C2	C1	Br3	108.865
C2	C1	H5	112.804	C2	C1	H6	112.804
Br3	C1	H5	105.703	Br3	C1	H6	105.703
Br4	C2	H7	105.703	Br4	C2	H8	105.703
H5	C1	H6	110.448	H7	C2	H8	110.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	C	-0.034
3	Br	-0.106
4	Br	-0.106
5	H	0.070
6	H	0.070
7	H	0.070
8	H	0.070

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	-48.533	1.124	0.000
y	1.124	-54.817	0.000
z	0.000	0.000	-49.229

Traceless
	x	y	z
x	3.490	1.124	0.000
y	1.124	-5.936	0.000
z	0.000	0.000	2.446

Polar
3z²-r²	4.892
x²-y²	6.284
xy	1.124
xz	0.000
yz	0.000

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

	x	y	z
x	6.666	-2.149	0.000
y	-2.149	13.315	0.000
z	0.000	0.000	5.446

<r²> (average value of r²) Å²

<r²>	441.794
(<r²>)^1/2	21.019

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-5226.876252
Energy at 298.15K
HF Energy	-5226.876252
Nuclear repulsion energy	440.457031

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/cc-pVDZ

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	3067	3072	0.02	115.10	0.74	0.85
2	A	3002	3007	16.00	278.65	0.02	0.03
3	A	1396	1398	0.74	4.44	0.71	0.83
4	A	1246	1248	23.61	4.49	0.58	0.74
5	A	1131	1133	3.30	17.87	0.75	0.86
6	A	996	997	2.06	3.57	0.56	0.72
7	A	862	863	8.23	10.35	0.49	0.66
8	A	512	513	9.43	17.12	0.08	0.14
9	A	219	219	1.24	2.20	0.38	0.55
10	A	73	73	0.19	1.62	0.71	0.83
11	B	3080	3085	2.68	31.30	0.75	0.86
12	B	2992	2997	2.02	71.90	0.75	0.86
13	B	1389	1391	7.41	16.59	0.75	0.86
14	B	1211	1212	78.68	2.63	0.75	0.86
15	B	1066	1068	1.76	6.36	0.75	0.86
16	B	805	807	20.04	0.88	0.75	0.86
17	B	543	544	19.60	9.80	0.75	0.86
18	B	338	338	8.21	3.76	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 11963.0 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 11982.1 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/cc-pVDZ

A	B	C
0.24705	0.02898	0.02666

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.314	0.692	1.199
C2	-0.314	-0.692	1.199
Br3	-0.314	1.857	-0.298
Br4	0.314	-1.857	-0.298
H5	0.022	1.231	2.122
H6	1.414	0.659	1.116
H7	-0.022	-1.231	2.122
H8	-1.414	-0.659	1.116

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5201	1.9979	2.9564	1.1073	1.1039	2.1594	2.1949
C2	1.5201		2.9564	1.9979	2.1594	2.1949	1.1073	1.1039
Br3	1.9979	2.9564		3.7669	2.5218	2.5340	3.9339	3.0888
Br4	2.9564	1.9979	3.7669		3.9339	3.0888	2.5218	2.5340
H5	1.1073	2.1594	2.5218	3.9339		1.8096	2.4624	2.5779
H6	1.1039	2.1949	2.5340	3.0888	1.8096		2.5779	3.1200
H7	2.1594	1.1073	3.9339	2.5218	2.4624	2.5779		1.8096
H8	2.1949	1.1039	3.0888	2.5340	2.5779	3.1200	1.8096

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	113.665	C1	C2	H7	109.542
C1	C2	H8	112.575	C2	C1	Br3	113.665
C2	C1	H5	109.542	C2	C1	H6	112.575
Br3	C1	H5	104.952	Br3	C1	H6	105.932
Br4	C2	H7	104.952	Br4	C2	H8	105.932
H5	C1	H6	109.842	H7	C2	H8	109.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.038
2	C	-0.038
3	Br	-0.095
4	Br	-0.095
5	H	0.063
6	H	0.070
7	H	0.063
8	H	0.070

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	2.470	2.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.941	0.755	0.000
y	0.755	-53.027	0.000
z	0.000	0.000	-44.900

Traceless
	x	y	z
x	0.023	0.755	0.000
y	0.755	-6.106	0.000
z	0.000	0.000	6.084

Polar
3z²-r²	12.167
x²-y²	4.086
xy	0.755
xz	0.000
yz	0.000

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

	x	y	z
x	5.922	-0.823	0.000
y	-0.823	9.475	0.000
z	0.000	0.000	8.199

<r²> (average value of r²) Å²

<r²>	328.687
(<r²>)^1/2	18.130

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

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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