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 mPW1PW91/6-311G*

	hartrees
Energy at 0K	-5227.239531
Energy at 298.15K	-5227.249717
HF Energy	-5227.239531
Nuclear repulsion energy	417.727999

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	2994	0.00
2	A_g	1505	1436	0.00
3	A_g	1316	1256	0.00
4	A_g	1090	1040	0.00
5	A_g	680	649	0.00
6	A_g	192	183	0.00
7	A_u	3222	3075	1.96
8	A_u	1135	1083	5.73
9	A_u	768	733	6.60
10	A_u	109	104	4.40
11	B_g	3199	3053	0.00
12	B_g	1311	1252	0.00
13	B_g	965	921	0.00
14	B_u	3145	3002	9.78
15	B_u	1499	1431	9.48
16	B_u	1239	1182	60.16
17	B_u	608	580	74.27
18	B_u	180	172	7.56

Unscaled Zero Point Vibrational Energy (zpe) 12649.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12072.8 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 mPW1PW91/6-311G*

A	B	C
0.95394	0.01973	0.01947

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.569	0.000
C2	-0.491	-0.569	0.000
Br3	-0.491	2.263	0.000
Br4	0.491	-2.263	0.000
H5	1.115	0.574	0.889
H6	1.115	0.574	-0.889
H7	-1.115	-0.574	0.889
H8	-1.115	-0.574	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5030	1.9573	2.8317	1.0864	1.0864	2.1623	2.1623
C2	1.5030		2.8317	1.9573	2.1623	2.1623	1.0864	1.0864
Br3	1.9573	2.8317		4.6304	2.4944	2.4944	3.0372	3.0372
Br4	2.8317	1.9573	4.6304		3.0372	3.0372	2.4944	2.4944
H5	1.0864	2.1623	2.4944	3.0372		1.7778	2.5084	3.0745
H6	1.0864	2.1623	2.4944	3.0372	1.7778		3.0745	2.5084
H7	2.1623	1.0864	3.0372	2.4944	2.5084	3.0745		1.7778
H8	2.1623	1.0864	3.0372	2.4944	3.0745	2.5084	1.7778

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	109.134	C1	C2	H7	112.245
C1	C2	H8	112.245	C2	C1	Br3	109.134
C2	C1	H5	112.245	C2	C1	H6	112.245
Br3	C1	H5	106.541	Br3	C1	H6	106.541
Br4	C2	H7	106.541	Br4	C2	H8	106.541
H5	C1	H6	109.813	H7	C2	H8	109.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.541
2	C	-0.541
3	Br	-0.038
4	Br	-0.038
5	H	0.289
6	H	0.289
7	H	0.289
8	H	0.289

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	-48.760	1.259	0.000
y	1.259	-55.757	0.000
z	0.000	0.000	-49.432

Traceless
	x	y	z
x	3.834	1.259	0.000
y	1.259	-6.661	0.000
z	0.000	0.000	2.827

Polar
3z²-r²	5.654
x²-y²	6.997
xy	1.259
xz	0.000
yz	0.000

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

	x	y	z
x	6.637	-2.077	0.000
y	-2.077	12.635	0.000
z	0.000	0.000	5.388

<r²> (average value of r²) Å²

<r²>	423.491
(<r²>)^1/2	20.579

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-5227.235769
Energy at 298.15K
HF Energy	-5227.235769
Nuclear repulsion energy	451.148216

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 mPW1PW91/6-311G*

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	3179	3034	0.12	101.40	0.75	0.86
2	A	3118	2976	19.72	225.66	0.02	0.04
3	A	1485	1417	1.39	4.27	0.66	0.79
4	A	1337	1276	25.19	4.66	0.63	0.77
5	A	1220	1164	2.96	15.18	0.75	0.86
6	A	1056	1008	0.37	2.78	0.60	0.75
7	A	923	881	9.65	8.50	0.43	0.60
8	A	571	545	8.49	16.62	0.08	0.14
9	A	232	221	1.13	1.64	0.48	0.65
10	A	80	76	0.22	1.37	0.73	0.85
11	B	3193	3047	2.96	28.84	0.75	0.86
12	B	3109	2967	2.91	53.62	0.75	0.86
13	B	1478	1411	14.61	14.38	0.75	0.86
14	B	1305	1245	68.84	1.69	0.75	0.86
15	B	1147	1095	4.00	5.68	0.75	0.86
16	B	860	821	23.87	1.60	0.75	0.86
17	B	605	577	16.26	10.58	0.75	0.86
18	B	360	344	6.53	2.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12628.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12052.7 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 mPW1PW91/6-311G*

A	B	C
0.25586	0.03057	0.02809

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.687	1.176
C2	-0.308	-0.687	1.176
Br3	-0.308	1.807	-0.293
Br4	0.308	-1.807	-0.293
H5	0.025	1.211	2.089
H6	1.392	0.648	1.106
H7	-0.025	-1.211	2.089
H8	-1.392	-0.648	1.106

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5047	1.9471	2.8939	1.0899	1.0870	2.1317	2.1616
C2	1.5047		2.8939	1.9471	2.1317	2.1616	1.0899	1.0870
Br3	1.9471	2.8939		3.6654	2.4776	2.4873	3.8546	3.0256
Br4	2.8939	1.9471	3.6654		3.8546	3.0256	2.4776	2.4873
H5	1.0899	2.1317	2.4776	3.8546		1.7754	2.4222	2.5352
H6	1.0870	2.1616	2.4873	3.0256	1.7754		2.5352	3.0698
H7	2.1317	1.0899	3.8546	2.4776	2.4222	2.5352		1.7754
H8	2.1616	1.0870	3.0256	2.4873	2.5352	3.0698	1.7754

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	113.313	C1	C2	H7	109.444
C1	C2	H8	112.025	C2	C1	Br3	113.313
C2	C1	H5	109.444	C2	C1	H6	112.025
Br3	C1	H5	105.855	Br3	C1	H6	106.664
Br4	C2	H7	105.855	Br4	C2	H8	106.664
H5	C1	H6	109.289	H7	C2	H8	109.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	C	-0.540
3	Br	-0.026
4	Br	-0.026
5	H	0.277
6	H	0.289
7	H	0.277
8	H	0.289

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	2.701	2.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.171	0.851	0.000
y	0.851	-53.764	0.000
z	0.000	0.000	-44.881

Traceless
	x	y	z
x	0.152	0.851	0.000
y	0.851	-6.738	0.000
z	0.000	0.000	6.587

Polar
3z²-r²	13.173
x²-y²	4.593
xy	0.851
xz	0.000
yz	0.000

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

	x	y	z
x	5.872	-0.812	0.000
y	-0.812	9.214	0.000
z	0.000	0.000	8.097

<r²> (average value of r²) Å²

<r²>	314.102
(<r²>)^1/2	17.723

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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