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 mPW1PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5227.257099
Energy at 298.15K
HF Energy	-5227.257099
Nuclear repulsion energy	418.833741

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 mPW1PW91/6-311+G(3df,2p)

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	3124	3124	0.00	147.58	0.02	0.05
2	A_g	1489	1489	0.00	5.94	0.71	0.83
3	A_g	1285	1285	0.00	47.79	0.29	0.45
4	A_g	1084	1084	0.00	8.08	0.73	0.84
5	A_g	683	683	0.00	98.66	0.25	0.40
6	A_g	192	192	0.00	4.23	0.21	0.35
7	A_u	3208	3208	0.02	0.00	0.00	0.00
8	A_u	1107	1107	2.43	0.00	0.00	0.00
9	A_u	757	757	3.69	0.00	0.00	0.00
10	A_u	102	102	4.42	0.00	0.00	0.00
11	B_g	3184	3184	0.00	69.20	0.75	0.86
12	B_g	1289	1289	0.00	1.91	0.75	0.86
13	B_g	949	949	0.00	0.87	0.75	0.86
14	B_u	3132	3132	4.18	0.00	0.00	0.00
15	B_u	1484	1484	9.07	0.00	0.00	0.00
16	B_u	1211	1211	46.32	0.00	0.00	0.00
17	B_u	615	615	70.37	0.00	0.00	0.00
18	B_u	178	178	6.72	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12536.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12536.1 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 mPW1PW91/6-311+G(3df,2p)

A	B	C
0.95576	0.01984	0.01958

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

Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.568	0.000
C2	-0.491	-0.568	0.000
Br3	-0.491	2.256	0.000
Br4	0.491	-2.256	0.000
H5	1.112	0.576	0.889
H6	1.112	0.576	-0.889
H7	-1.112	-0.576	0.889
H8	-1.112	-0.576	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5011	1.9521	2.8239	1.0846	1.0846	2.1600	2.1600
C2	1.5011		2.8239	1.9521	2.1600	2.1600	1.0846	1.0846
Br3	1.9521	2.8239		4.6171	2.4861	2.4861	3.0320	3.0320
Br4	2.8239	1.9521	4.6171		3.0320	3.0320	2.4861	2.4861
H5	1.0846	2.1600	2.4861	3.0320		1.7780	2.5039	3.0710
H6	1.0846	2.1600	2.4861	3.0320	1.7780		3.0710	2.5039
H7	2.1600	1.0846	3.0320	2.4861	2.5039	3.0710		1.7780
H8	2.1600	1.0846	3.0320	2.4861	3.0710	2.5039	1.7780

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	109.022	C1	C2	H7	112.310
C1	C2	H8	112.310	C2	C1	Br3	109.022
C2	C1	H5	112.310	C2	C1	H6	112.310
Br3	C1	H5	106.372	Br3	C1	H6	106.372
Br4	C2	H7	106.372	Br4	C2	H8	106.372
H5	C1	H6	110.099	H7	C2	H8	110.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.260
2	C	-0.260
3	Br	-0.099
4	Br	-0.099
5	H	0.180
6	H	0.180
7	H	0.180
8	H	0.180

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	-48.827	1.418	0.000
y	1.418	-55.778	0.000
z	0.000	0.000	-49.469

Traceless
	x	y	z
x	3.797	1.418	0.000
y	1.418	-6.630	0.000
z	0.000	0.000	2.833

Polar
3z²-r²	5.666
x²-y²	6.952
xy	1.418
xz	0.000
yz	0.000

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

	x	y	z
x	9.006	-1.656	0.000
y	-1.656	14.515	0.000
z	0.000	0.000	8.181

<r²> (average value of r²) Å²

<r²>	421.320
(<r²>)^1/2	20.526

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5227.253656
Energy at 298.15K
HF Energy	-5227.253656
Nuclear repulsion energy	452.582478

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 mPW1PW91/6-311+G(3df,2p)

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	3165	3165	0.00	79.45	0.75	0.86
2	A	3105	3105	12.29	237.72	0.02	0.04
3	A	1466	1466	1.25	2.99	0.72	0.83
4	A	1311	1311	16.65	5.16	0.13	0.24
5	A	1198	1198	0.81	5.29	0.74	0.85
6	A	1049	1049	1.24	1.28	0.53	0.70
7	A	912	912	7.27	4.48	0.17	0.30
8	A	574	574	6.85	21.73	0.05	0.09
9	A	228	228	1.30	1.29	0.19	0.32
10	A	78	78	0.24	0.71	0.62	0.76
11	B	3179	3179	0.28	25.36	0.75	0.86
12	B	3096	3096	1.93	37.60	0.75	0.86
13	B	1463	1463	14.41	8.50	0.75	0.86
14	B	1279	1279	60.13	3.55	0.75	0.86
15	B	1128	1128	1.21	1.09	0.75	0.86
16	B	851	851	18.77	0.99	0.75	0.86
17	B	607	607	14.57	7.50	0.75	0.86
18	B	358	358	5.98	1.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12523.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12523.9 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 mPW1PW91/6-311+G(3df,2p)

A	B	C
0.25719	0.03079	0.02829

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

Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.685	1.173
C2	-0.309	-0.685	1.173
Br3	-0.309	1.800	-0.292
Br4	0.309	-1.800	-0.292
H5	0.028	1.211	2.083
H6	1.391	0.645	1.095
H7	-0.028	-1.211	2.083
H8	-1.391	-0.645	1.095

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5021	1.9419	2.8840	1.0881	1.0853	2.1298	2.1592
C2	1.5021		2.8840	1.9419	2.1298	2.1592	1.0881	1.0853
Br3	1.9419	2.8840		3.6522	2.4693	2.4789	3.8451	3.0115
Br4	2.8840	1.9419	3.6522		3.8451	3.0115	2.4693	2.4789
H5	1.0881	2.1298	2.4693	3.8451		1.7757	2.4236	2.5367
H6	1.0853	2.1592	2.4789	3.0115	1.7757		2.5367	3.0658
H7	2.1298	1.0881	3.8451	2.4693	2.4236	2.5367		1.7757
H8	2.1592	1.0853	3.0115	2.4789	2.5367	3.0658	1.7757

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	113.117	C1	C2	H7	109.590
C1	C2	H8	112.123	C2	C1	Br3	113.117
C2	C1	H5	109.590	C2	C1	H6	112.123
Br3	C1	H5	105.688	Br3	C1	H6	106.489
Br4	C2	H7	105.688	Br4	C2	H8	106.489
H5	C1	H6	109.578	H7	C2	H8	109.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.226
2	C	-0.226
3	Br	-0.100
4	Br	-0.100
5	H	0.157
6	H	0.169
7	H	0.157
8	H	0.169

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	2.605	2.605
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.235	0.995	0.000
y	0.995	-53.885	0.000
z	0.000	0.000	-45.060

Traceless
	x	y	z
x	0.238	0.995	0.000
y	0.995	-6.738	0.000
z	0.000	0.000	6.500

Polar
3z²-r²	13.000
x²-y²	4.650
xy	0.995
xz	0.000
yz	0.000

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

	x	y	z
x	8.465	-0.677	0.000
y	-0.677	11.727	0.000
z	0.000	0.000	9.950

<r²> (average value of r²) Å²

<r²>	312.228
(<r²>)^1/2	17.670

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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: mPW1PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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