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(2df,p)

	hartrees
Energy at 0K	-5222.382740
Energy at 298.15K
HF Energy	-5222.382740
Nuclear repulsion energy	418.492929

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(2df,p)

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	3103	2994	0.00	125.28	0.05	0.09
2	A_g	1483	1431	0.00	12.05	0.75	0.85
3	A_g	1284	1239	0.00	27.07	0.34	0.51
4	A_g	1060	1023	0.00	7.82	0.73	0.85
5	A_g	674	650	0.00	79.13	0.26	0.41
6	A_g	192	185	0.00	4.30	0.25	0.40
7	A_u	3184	3072	0.83	0.00	0.00	0.00
8	A_u	1102	1063	2.54	0.00	0.00	0.00
9	A_u	759	732	3.23	0.00	0.00	0.00
10	A_u	102	98	4.14	0.00	0.00	0.00
11	B_g	3160	3050	0.00	77.45	0.75	0.86
12	B_g	1286	1241	0.00	5.06	0.75	0.86
13	B_g	949	916	0.00	3.81	0.75	0.86
14	B_u	3111	3003	6.87	0.00	0.00	0.00
15	B_u	1483	1431	4.86	0.00	0.00	0.00
16	B_u	1211	1168	51.68	0.00	0.00	0.00
17	B_u	605	583	67.17	0.00	0.00	0.00
18	B_u	182	176	6.13	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12463.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12027.1 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(2df,p)

A	B	C
0.94755	0.01982	0.01955

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

Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.574	0.000
C2	-0.492	-0.574	0.000
Br3	-0.492	2.257	0.000
Br4	0.492	-2.257	0.000
H5	1.120	0.571	0.890
H6	1.120	0.571	-0.890
H7	-1.120	-0.571	0.890
H8	-1.120	-0.571	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5122	1.9489	2.8309	1.0888	1.0888	2.1678	2.1678
C2	1.5122		2.8309	1.9489	2.1678	2.1678	1.0888	1.0888
Br3	1.9489	2.8309		4.6193	2.4963	2.4963	3.0297	3.0297
Br4	2.8309	1.9489	4.6193		3.0297	3.0297	2.4963	2.4963
H5	1.0888	2.1678	2.4963	3.0297		1.7793	2.5134	3.0794
H6	1.0888	2.1678	2.4963	3.0297	1.7793		3.0794	2.5134
H7	2.1678	1.0888	3.0297	2.4963	2.5134	3.0794		1.7793
H8	2.1678	1.0888	3.0297	2.4963	3.0794	2.5134	1.7793

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	109.099	C1	C2	H7	111.872
C1	C2	H8	111.872	C2	C1	Br3	109.099
C2	C1	H5	111.872	C2	C1	H6	111.872
Br3	C1	H5	107.094	Br3	C1	H6	107.094
Br4	C2	H7	107.094	Br4	C2	H8	107.094
H5	C1	H6	109.581	H7	C2	H8	109.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.302
2	C	-0.302
3	Br	-0.034
4	Br	-0.034
5	H	0.168
6	H	0.168
7	H	0.168
8	H	0.168

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	-48.118	1.332	0.000
y	1.332	-55.042	0.000
z	0.000	0.000	-48.736

Traceless
	x	y	z
x	3.771	1.332	0.000
y	1.332	-6.615	0.000
z	0.000	0.000	2.844

Polar
3z²-r²	5.688
x²-y²	6.924
xy	1.332
xz	0.000
yz	0.000

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

	x	y	z
x	7.915	-1.671	0.000
y	-1.671	13.179	0.000
z	0.000	0.000	7.096

<r²> (average value of r²) Å²

<r²>	421.380
(<r²>)^1/2	20.528

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-5222.379885
Energy at 298.15K
HF Energy	-5222.379885
Nuclear repulsion energy	454.709371

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(2df,p)

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	3144	3034	0.17	85.07	0.75	0.86
2	A	3085	2977	15.29	192.26	0.02	0.04
3	A	1465	1414	0.15	4.89	0.70	0.83
4	A	1307	1261	18.98	3.31	0.38	0.56
5	A	1187	1146	1.68	10.36	0.75	0.85
6	A	1029	993	0.98	2.14	0.72	0.84
7	A	916	884	6.47	4.61	0.37	0.54
8	A	568	548	7.82	18.14	0.06	0.12
9	A	227	219	1.08	0.98	0.21	0.35
10	A	80	77	0.22	0.76	0.65	0.79
11	B	3158	3047	1.93	25.41	0.75	0.86
12	B	3077	2969	1.89	46.60	0.75	0.86
13	B	1461	1410	9.16	14.21	0.75	0.86
14	B	1278	1233	57.53	0.99	0.75	0.86
15	B	1122	1083	1.30	3.22	0.75	0.86
16	B	851	821	15.03	0.64	0.75	0.86
17	B	601	580	12.62	7.41	0.75	0.86
18	B	358	346	6.09	1.97	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12456.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12020.3 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(2df,p)

A	B	C
0.25079	0.03153	0.02884

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

Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.692	1.190
C2	-0.307	-0.692	1.190
Br3	-0.307	1.777	-0.296
Br4	0.307	-1.777	-0.296
H5	0.016	1.222	2.100
H6	1.394	0.650	1.127
H7	-0.016	-1.222	2.100
H8	-1.394	-0.650	1.127

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5138	1.9399	2.8817	1.0921	1.0894	2.1433	2.1672
C2	1.5138		2.8817	1.9399	2.1433	2.1672	1.0921	1.0894
Br3	1.9399	2.8817		3.6061	2.4810	2.4869	3.8493	3.0162
Br4	2.8817	1.9399	3.6061		3.8493	3.0162	2.4810	2.4869
H5	1.0921	2.1433	2.4810	3.8493		1.7805	2.4434	2.5376
H6	1.0894	2.1672	2.4869	3.0162	1.7805		2.5376	3.0756
H7	2.1433	1.0921	3.8493	2.4810	2.4434	2.5376		1.7805
H8	2.1672	1.0894	3.0162	2.4869	2.5376	3.0756	1.7805

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	112.524	C1	C2	H7	109.611
C1	C2	H8	111.681	C2	C1	Br3	112.524
C2	C1	H5	109.611	C2	C1	H6	111.681
Br3	C1	H5	106.446	Br3	C1	H6	106.987
Br4	C2	H7	106.446	Br4	C2	H8	106.987
H5	C1	H6	109.407	H7	C2	H8	109.407

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	C	-0.309
3	Br	-0.016
4	Br	-0.016
5	H	0.158
6	H	0.167
7	H	0.158
8	H	0.167

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	2.532	2.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.505	0.934	0.000
y	0.934	-53.090	0.000
z	0.000	0.000	-44.497

Traceless
	x	y	z
x	0.289	0.934	0.000
y	0.934	-6.589	0.000
z	0.000	0.000	6.300

Polar
3z²-r²	12.601
x²-y²	4.585
xy	0.934
xz	0.000
yz	0.000

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

	x	y	z
x	7.335	-0.683	0.000
y	-0.683	10.428	0.000
z	0.000	0.000	9.004

<r²> (average value of r²) Å²

<r²>	307.083
(<r²>)^1/2	17.524

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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