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 B3LYP/3-21G

	hartrees
Energy at 0K	-5201.804805
Energy at 298.15K	-5201.814967
HF Energy	-5201.804805
Nuclear repulsion energy	409.619057

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	3033	0.00
2	A_g	1535	1481	0.00
3	A_g	1318	1272	0.00
4	A_g	1052	1015	0.00
5	A_g	663	640	0.00
6	A_g	187	180	0.00
7	A_u	3230	3116	2.62
8	A_u	1143	1103	2.35
9	A_u	779	751	8.71
10	A_u	105	101	4.04
11	B_g	3204	3092	0.00
12	B_g	1338	1291	0.00
13	B_g	937	904	0.00
14	B_u	3153	3042	6.83
15	B_u	1536	1482	15.38
16	B_u	1255	1211	50.50
17	B_u	598	577	71.40
18	B_u	181	175	7.02

Unscaled Zero Point Vibrational Energy (zpe) 12678.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12233.8 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 B3LYP/3-21G

A	B	C
0.93450	0.01894	0.01870

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.564	0.000
C2	-0.502	-0.564	0.000
Br3	-0.502	2.309	0.000
Br4	0.502	-2.309	0.000
H5	1.119	0.567	0.895
H6	1.119	0.567	-0.895
H7	-1.119	-0.567	0.895
H8	-1.119	-0.567	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5102	2.0134	2.8734	1.0875	1.0875	2.1699	2.1699
C2	1.5102		2.8734	2.0134	2.1699	2.1699	1.0875	1.0875
Br3	2.0134	2.8734		4.7265	2.5430	2.5430	3.0747	3.0747
Br4	2.8734	2.0134	4.7265		3.0747	3.0747	2.5430	2.5430
H5	1.0875	2.1699	2.5430	3.0747		1.7906	2.5090	3.0824
H6	1.0875	2.1699	2.5430	3.0747	1.7906		3.0824	2.5090
H7	2.1699	1.0875	3.0747	2.5430	2.5090	3.0824		1.7906
H8	2.1699	1.0875	3.0747	2.5430	3.0824	2.5090	1.7906

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	108.424	C1	C2	H7	112.276
C1	C2	H8	112.276	C2	C1	Br3	108.424
C2	C1	H5	112.276	C2	C1	H6	112.276
Br3	C1	H5	106.319	Br3	C1	H6	106.319
Br4	C2	H7	106.319	Br4	C2	H8	106.319
H5	C1	H6	110.836	H7	C2	H8	110.836

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.576
2	C	-0.576
3	Br	0.041
4	Br	0.041
5	H	0.267
6	H	0.267
7	H	0.267
8	H	0.267

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	-48.358	1.450	0.000
y	1.450	-55.625	0.000
z	0.000	0.000	-48.947

Traceless
	x	y	z
x	3.928	1.450	0.000
y	1.450	-6.972	0.000
z	0.000	0.000	3.044

Polar
3z²-r²	6.088
x²-y²	7.267
xy	1.450
xz	0.000
yz	0.000

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

	x	y	z
x	5.004	-2.673	0.000
y	-2.673	11.448	0.000
z	0.000	0.000	3.629

<r²> (average value of r²) Å²

<r²>	439.126
(<r²>)^1/2	20.955

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-5201.800405
Energy at 298.15K
HF Energy	-5201.800405
Nuclear repulsion energy	443.490650

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 B3LYP/3-21G

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	3181	3070	0.02	107.05	0.74	0.85
2	A	3119	3010	12.43	216.45	0.02	0.03
3	A	1512	1459	0.67	9.10	0.70	0.82
4	A	1350	1303	21.90	6.14	0.63	0.78
5	A	1216	1173	2.52	29.68	0.74	0.85
6	A	1035	999	3.15	4.74	0.62	0.76
7	A	903	872	11.36	16.57	0.54	0.70
8	A	548	529	7.95	16.82	0.13	0.22
9	A	229	221	1.35	2.18	0.42	0.59
10	A	78	75	0.25	2.17	0.74	0.85
11	B	3197	3085	2.87	25.55	0.75	0.86
12	B	3110	3001	1.89	65.70	0.75	0.86
13	B	1516	1463	18.14	24.91	0.75	0.86
14	B	1321	1274	61.01	1.80	0.75	0.86
15	B	1165	1124	2.06	11.31	0.75	0.86
16	B	849	819	25.84	1.55	0.75	0.86
17	B	587	566	15.29	14.89	0.75	0.86
18	B	356	343	6.25	4.43	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12635.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12192.2 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 B3LYP/3-21G

A	B	C
0.24384	0.02969	0.02723

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.687	1.210
C2	-0.318	-0.687	1.210
Br3	-0.318	1.833	-0.300
Br4	0.318	-1.833	-0.300
H5	0.038	1.224	2.118
H6	1.401	0.634	1.123
H7	-0.038	-1.224	2.118
H8	-1.401	-0.634	1.123

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5131	2.0000	2.9378	1.0916	1.0881	2.1456	2.1695
C2	1.5131		2.9378	2.0000	2.1456	2.1695	1.0916	1.0881
Br3	2.0000	2.9378		3.7208	2.5192	2.5328	3.9085	3.0475
Br4	2.9378	2.0000	3.7208		3.9085	3.0475	2.5192	2.5328
H5	1.0916	2.1456	2.5192	3.9085		1.7879	2.4502	2.5531
H6	1.0881	2.1695	2.5328	3.0475	1.7879		2.5531	3.0759
H7	2.1456	1.0916	3.9085	2.5192	2.4502	2.5531		1.7879
H8	2.1695	1.0881	3.0475	2.5328	2.5531	3.0759	1.7879

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	112.762	C1	C2	H7	109.860
C1	C2	H8	111.989	C2	C1	Br3	112.762
C2	C1	H5	109.860	C2	C1	H6	111.989
Br3	C1	H5	105.339	Br3	C1	H6	106.434
Br4	C2	H7	105.339	Br4	C2	H8	106.434
H5	C1	H6	110.208	H7	C2	H8	110.208

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.586
2	C	-0.586
3	Br	0.058
4	Br	0.058
5	H	0.260
6	H	0.268
7	H	0.260
8	H	0.268

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	2.608	2.608
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.695	0.858	0.000
y	0.858	-52.919	0.000
z	0.000	0.000	-44.965

Traceless
	x	y	z
x	0.247	0.858	0.000
y	0.858	-6.089	0.000
z	0.000	0.000	5.842

Polar
3z²-r²	11.684
x²-y²	4.224
xy	0.858
xz	0.000
yz	0.000

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

	x	y	z
x	4.178	-1.086	0.000
y	-1.086	7.368	0.000
z	0.000	0.000	6.872

<r²> (average value of r²) Å²

<r²>	322.775
(<r²>)^1/2	17.966

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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