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 PBE1PBE/6-311G*

	hartrees
Energy at 0K	-5226.183181
Energy at 298.15K
HF Energy	-5226.183181
Nuclear repulsion energy	418.187023

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 PBE1PBE/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_g	3132	3002	0.00	152.83	0.06	0.12
2	A_g	1499	1436	0.00	12.97	0.73	0.85
3	A_g	1311	1256	0.00	33.01	0.53	0.69
4	A_g	1092	1046	0.00	14.15	0.66	0.80
5	A_g	685	657	0.00	94.24	0.28	0.44
6	A_g	193	185	0.00	3.76	0.35	0.52
7	A_u	3217	3084	1.57	0.00	0.00	0.00
8	A_u	1130	1084	5.86	0.00	0.00	0.00
9	A_u	766	734	6.59	0.00	0.00	0.00
10	A_u	108	104	4.40	0.00	0.00	0.00
11	B_g	3194	3062	0.00	93.86	0.75	0.86
12	B_g	1307	1253	0.00	4.44	0.75	0.86
13	B_g	963	923	0.00	6.41	0.75	0.86
14	B_u	3140	3010	9.09	0.00	0.00	0.00
15	B_u	1493	1431	9.72	0.00	0.00	0.00
16	B_u	1234	1183	58.10	0.00	0.00	0.00
17	B_u	615	590	72.57	0.00	0.00	0.00
18	B_u	181	173	7.40	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12629.7 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 12105.6 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 PBE1PBE/6-311G*

A	B	C
0.95235	0.01978	0.01952

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

Geometric Data calculated at PBE1PBE/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	2.259	0.000
Br4	0.491	-2.259	0.000
H5	1.116	0.573	0.890
H6	1.116	0.573	-0.890
H7	-1.116	-0.573	0.890
H8	-1.116	-0.573	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5032	1.9547	2.8283	1.0878	1.0878	2.1631	2.1631
C2	1.5032		2.8283	1.9547	2.1631	2.1631	1.0878	1.0878
Br3	1.9547	2.8283		4.6239	2.4941	2.4941	3.0335	3.0335
Br4	2.8283	1.9547	4.6239		3.0335	3.0335	2.4941	2.4941
H5	1.0878	2.1631	2.4941	3.0335		1.7803	2.5092	3.0766
H6	1.0878	2.1631	2.4941	3.0335	1.7803		3.0766	2.5092
H7	2.1631	1.0878	3.0335	2.4941	2.5092	3.0766		1.7803
H8	2.1631	1.0878	3.0335	2.4941	3.0766	2.5092	1.7803

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	109.054	C1	C2	H7	112.205
C1	C2	H8	112.205	C2	C1	Br3	109.054
C2	C1	H5	112.205	C2	C1	H6	112.205
Br3	C1	H5	106.623	Br3	C1	H6	106.623
Br4	C2	H7	106.623	Br4	C2	H8	106.623
H5	C1	H6	109.822	H7	C2	H8	109.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.547
2	C	-0.547
3	Br	-0.036
4	Br	-0.036
5	H	0.291
6	H	0.291
7	H	0.291
8	H	0.291

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	-48.860	1.241	0.000
y	1.241	-55.809	0.000
z	0.000	0.000	-49.531

Traceless
	x	y	z
x	3.810	1.241	0.000
y	1.241	-6.614	0.000
z	0.000	0.000	2.804

Polar
3z²-r²	5.608
x²-y²	6.949
xy	1.241
xz	0.000
yz	0.000

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

	x	y	z
x	6.655	-2.062	0.000
y	-2.062	12.609	0.000
z	0.000	0.000	5.410

<r²> (average value of r²) Å²

<r²>	422.498
(<r²>)^1/2	20.555

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-5226.179457
Energy at 298.15K
HF Energy	-5226.179457
Nuclear repulsion energy	451.773293

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 PBE1PBE/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	3175	3043	0.11	102.83	0.75	0.86
2	A	3114	2985	18.53	227.26	0.02	0.03
3	A	1479	1417	1.58	4.22	0.66	0.79
4	A	1333	1278	24.67	4.72	0.64	0.78
5	A	1218	1167	2.87	15.26	0.75	0.86
6	A	1057	1013	0.34	2.86	0.58	0.74
7	A	922	884	9.48	8.48	0.43	0.60
8	A	574	550	8.20	16.23	0.08	0.14
9	A	232	223	1.11	1.61	0.49	0.66
10	A	81	77	0.22	1.35	0.73	0.85
11	B	3189	3056	2.55	29.66	0.75	0.86
12	B	3105	2976	2.81	53.72	0.75	0.86
13	B	1472	1411	15.29	14.44	0.75	0.86
14	B	1301	1247	66.32	1.58	0.75	0.86
15	B	1145	1097	4.03	5.74	0.75	0.86
16	B	858	823	23.87	1.65	0.75	0.86
17	B	608	582	15.60	10.24	0.75	0.86
18	B	361	346	6.39	2.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12610.6 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 12087.3 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 PBE1PBE/6-311G*

A	B	C
0.25569	0.03070	0.02820

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.687	1.177
C2	-0.307	-0.687	1.177
Br3	-0.307	1.803	-0.293
Br4	0.307	-1.803	-0.293
H5	0.023	1.212	2.090
H6	1.393	0.647	1.107
H7	-0.023	-1.212	2.090
H8	-1.393	-0.647	1.107

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5045	1.9447	2.8907	1.0913	1.0885	2.1326	2.1619
C2	1.5045		2.8907	1.9447	2.1326	2.1619	1.0913	1.0885
Br3	1.9447	2.8907		3.6571	2.4774	2.4868	3.8531	3.0236
Br4	2.8907	1.9447	3.6571		3.8531	3.0236	2.4774	2.4868
H5	1.0913	2.1326	2.4774	3.8531		1.7776	2.4239	2.5352
H6	1.0885	2.1619	2.4868	3.0236	1.7776		2.5352	3.0716
H7	2.1326	1.0913	3.8531	2.4774	2.4239	2.5352		1.7776
H8	2.1619	1.0885	3.0236	2.4868	2.5352	3.0716	1.7776

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	113.260	C1	C2	H7	109.452
C1	C2	H8	111.976	C2	C1	Br3	113.260
C2	C1	H5	109.452	C2	C1	H6	111.976
Br3	C1	H5	105.927	Br3	C1	H6	106.710
Br4	C2	H7	105.927	Br4	C2	H8	106.710
H5	C1	H6	109.271	H7	C2	H8	109.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.546
2	C	-0.546
3	Br	-0.023
4	Br	-0.023
5	H	0.279
6	H	0.290
7	H	0.279
8	H	0.290

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	2.693	2.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.277	0.841	0.000
y	0.841	-53.833	0.000
z	0.000	0.000	-44.975

Traceless
	x	y	z
x	0.127	0.841	0.000
y	0.841	-6.706	0.000
z	0.000	0.000	6.580

Polar
3z²-r²	13.159
x²-y²	4.556
xy	0.841
xz	0.000
yz	0.000

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

	x	y	z
x	5.891	-0.803	0.000
y	-0.803	9.215	0.000
z	0.000	0.000	8.113

<r²> (average value of r²) Å²

<r²>	313.140
(<r²>)^1/2	17.696

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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