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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-5222.037797
Energy at 298.15K	-5222.047901
HF Energy	-5222.037797
Nuclear repulsion energy	413.798906

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	3003	0.00
2	A_g	1517	1453	0.00
3	A_g	1296	1242	0.00
4	A_g	1071	1026	0.00
5	A_g	655	627	0.00
6	A_g	187	179	0.00
7	A_u	3219	3084	1.37
8	A_u	1104	1057	2.98
9	A_u	762	730	4.33
10	A_u	102	98	4.48
11	B_g	3197	3063	0.00
12	B_g	1301	1246	0.00
13	B_g	940	901	0.00
14	B_u	3142	3010	6.61
15	B_u	1511	1447	5.80
16	B_u	1220	1169	64.85
17	B_u	582	558	80.36
18	B_u	179	171	7.35

Unscaled Zero Point Vibrational Energy (zpe) 12559.6 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 12032.1 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 B3LYPultrafine/6-31G*

A	B	C
0.93989	0.01935	0.01910

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.497	0.568	0.000
C2	-0.497	-0.568	0.000
Br3	-0.497	2.284	0.000
Br4	0.497	-2.284	0.000
H5	1.119	0.576	0.894
H6	1.119	0.576	-0.894
H7	-1.119	-0.576	0.894
H8	-1.119	-0.576	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5103	1.9830	2.8525	1.0887	1.0887	2.1726	2.1726
C2	1.5103		2.8525	1.9830	2.1726	2.1726	1.0887	1.0887
Br3	1.9830	2.8525		4.6750	2.5157	2.5157	3.0601	3.0601
Br4	2.8525	1.9830	4.6750		3.0601	3.0601	2.5157	2.5157
H5	1.0887	2.1726	2.5157	3.0601		1.7873	2.5169	3.0870
H6	1.0887	2.1726	2.5157	3.0601	1.7873		3.0870	2.5169
H7	2.1726	1.0887	3.0601	2.5157	2.5169	3.0870		1.7873
H8	2.1726	1.0887	3.0601	2.5157	3.0870	2.5169	1.7873

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	108.728	C1	C2	H7	112.405
C1	C2	H8	112.405	C2	C1	Br3	108.728
C2	C1	H5	112.405	C2	C1	H6	112.405
Br3	C1	H5	106.290	Br3	C1	H6	106.290
Br4	C2	H7	106.290	Br4	C2	H8	106.290
H5	C1	H6	110.336	H7	C2	H8	110.336

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.287
2	C	-0.287
3	Br	-0.133
4	Br	-0.133
5	H	0.210
6	H	0.210
7	H	0.210
8	H	0.210

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	-48.210	1.284	0.000
y	1.284	-55.238	0.000
z	0.000	0.000	-48.947

Traceless
	x	y	z
x	3.883	1.284	0.000
y	1.284	-6.659	0.000
z	0.000	0.000	2.777

Polar
3z²-r²	5.554
x²-y²	7.028
xy	1.284
xz	0.000
yz	0.000

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

	x	y	z
x	6.797	-1.914	0.000
y	-1.914	12.428	0.000
z	0.000	0.000	5.886

<r²> (average value of r²) Å²

<r²>	430.581
(<r²>)^1/2	20.750

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-5222.034692
Energy at 298.15K
HF Energy	-5222.034692
Nuclear repulsion energy	451.317975

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 B3LYPultrafine/6-31G*

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	3176	3043	0.05	97.06	0.75	0.86
2	A	3112	2981	16.21	205.62	0.02	0.04
3	A	1498	1435	0.10	6.14	0.68	0.81
4	A	1324	1268	27.24	4.47	0.58	0.74
5	A	1198	1148	2.79	17.61	0.75	0.86
6	A	1034	990	0.75	3.63	0.68	0.81
7	A	913	875	7.39	7.54	0.47	0.64
8	A	548	525	10.71	18.79	0.08	0.15
9	A	226	216	1.15	1.12	0.27	0.43
10	A	84	80	0.19	0.89	0.72	0.83
11	B	3190	3056	2.30	27.88	0.75	0.86
12	B	3104	2974	1.80	60.51	0.75	0.86
13	B	1488	1426	8.86	18.11	0.75	0.86
14	B	1291	1237	70.31	0.91	0.75	0.86
15	B	1128	1080	2.13	5.78	0.75	0.86
16	B	847	812	17.70	0.80	0.75	0.86
17	B	582	557	14.69	10.14	0.75	0.86
18	B	355	340	7.96	2.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12548.3 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 12021.3 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 B3LYPultrafine/6-31G*

A	B	C
0.24236	0.03130	0.02853

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.690	1.218
C2	-0.307	-0.690	1.218
Br3	-0.307	1.784	-0.302
Br4	0.307	-1.784	-0.302
H5	0.006	1.235	2.115
H6	1.394	0.657	1.149
H7	-0.006	-1.235	2.115
H8	-1.394	-0.657	1.149

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5116	1.9703	2.9034	1.0924	1.0893	2.1478	2.1712
C2	1.5116		2.9034	1.9703	2.1478	2.1712	1.0924	1.0893
Br3	1.9703	2.9034		3.6196	2.4986	2.5041	3.8791	3.0399
Br4	2.9034	1.9703	3.6196		3.8791	3.0399	2.4986	2.5041
H5	1.0924	2.1478	2.4986	3.8791		1.7872	2.4707	2.5445
H6	1.0893	2.1712	2.5041	3.0399	1.7872		2.5445	3.0818
H7	2.1478	1.0924	3.8791	2.4986	2.4707	2.5445		1.7872
H8	2.1712	1.0893	3.0399	2.5041	2.5445	3.0818	1.7872

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	112.328	C1	C2	H7	110.094
C1	C2	H8	112.166	C2	C1	Br3	112.328
C2	C1	H5	110.094	C2	C1	H6	112.166
Br3	C1	H5	105.736	Br3	C1	H6	106.258
Br4	C2	H7	105.736	Br4	C2	H8	106.258
H5	C1	H6	110.002	H7	C2	H8	110.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.291
2	C	-0.291
3	Br	-0.116
4	Br	-0.116
5	H	0.198
6	H	0.210
7	H	0.198
8	H	0.210

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	2.681	2.681
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.665	0.883	0.000
y	0.883	-53.100	0.000
z	0.000	0.000	-44.200

Traceless
	x	y	z
x	-0.015	0.883	0.000
y	0.883	-6.668	0.000
z	0.000	0.000	6.683

Polar
3z²-r²	13.366
x²-y²	4.435
xy	0.883
xz	0.000
yz	0.000

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

	x	y	z
x	6.184	-0.762	0.000
y	-0.762	9.192	0.000
z	0.000	0.000	8.193

<r²> (average value of r²) Å²

<r²>	310.088
(<r²>)^1/2	17.609

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

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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