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 HF/6-311G*

	hartrees
Energy at 0K	-5222.822466
Energy at 298.15K	-5222.832804
HF Energy	-5222.822466
Nuclear repulsion energy	417.029466

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3292	2978	0.00
2	A_g	1628	1473	0.00
3	A_g	1438	1301	0.00
4	A_g	1131	1023	0.00
5	A_g	725	656	0.00
6	A_g	203	184	0.00
7	A_u	3376	3053	4.40
8	A_u	1224	1107	4.92
9	A_u	816	738	4.16
10	A_u	111	101	6.03
11	B_g	3353	3033	0.00
12	B_g	1413	1278	0.00
13	B_g	1046	946	0.00
14	B_u	3298	2983	18.08
15	B_u	1620	1465	8.54
16	B_u	1346	1218	105.74
17	B_u	634	573	106.43
18	B_u	197	178	7.53

Unscaled Zero Point Vibrational Energy (zpe) 13425.5 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 12142.0 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 HF/6-311G*

A	B	C
0.95915	0.01962	0.01936

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.574	0.000
C2	-0.491	-0.574	0.000
Br3	-0.491	2.269	0.000
Br4	0.491	-2.269	0.000
H5	1.107	0.581	0.882
H6	1.107	0.581	-0.882
H7	-1.107	-0.581	0.882
H8	-1.107	-0.581	-0.882

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5103	1.9588	2.8431	1.0758	1.0758	2.1600	2.1600
C2	1.5103		2.8431	1.9588	2.1600	2.1600	1.0758	1.0758
Br3	1.9588	2.8431		4.6433	2.4859	2.4859	3.0468	3.0468
Br4	2.8431	1.9588	4.6433		3.0468	3.0468	2.4859	2.4859
H5	1.0758	2.1600	2.4859	3.0468		1.7631	2.5013	3.0603
H6	1.0758	2.1600	2.4859	3.0468	1.7631		3.0603	2.5013
H7	2.1600	1.0758	3.0468	2.4859	2.5013	3.0603		1.7631
H8	2.1600	1.0758	3.0468	2.4859	3.0603	2.5013	1.7631

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	109.401	C1	C2	H7	112.191
C1	C2	H8	112.191	C2	C1	Br3	109.401
C2	C1	H5	112.191	C2	C1	H6	112.191
Br3	C1	H5	106.333	Br3	C1	H6	106.333
Br4	C2	H7	106.333	Br4	C2	H8	106.333
H5	C1	H6	110.053	H7	C2	H8	110.053

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.473
2	C	-0.473
3	Br	-0.085
4	Br	-0.085
5	H	0.279
6	H	0.279
7	H	0.279
8	H	0.279

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	-49.377	1.705	0.000
y	1.705	-57.968	0.000
z	0.000	0.000	-50.013

Traceless
	x	y	z
x	4.614	1.705	0.000
y	1.705	-8.274	0.000
z	0.000	0.000	3.659

Polar
3z²-r²	7.319
x²-y²	8.592
xy	1.705
xz	0.000
yz	0.000

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

	x	y	z
x	6.457	-2.208	0.000
y	-2.208	11.961	0.000
z	0.000	0.000	5.202

<r²> (average value of r²) Å²

<r²>	426.268
(<r²>)^1/2	20.646

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-5222.818121
Energy at 298.15K
HF Energy	-5222.818121
Nuclear repulsion energy	448.693876

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 HF/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	3333	3015	0.35	102.19	0.75	0.86
2	A	3274	2961	33.12	197.83	0.04	0.07
3	A	1613	1459	0.10	5.96	0.57	0.72
4	A	1451	1312	38.71	3.60	0.42	0.59
5	A	1320	1194	3.21	12.02	0.75	0.86
6	A	1112	1006	0.20	3.01	0.72	0.84
7	A	989	894	10.59	8.06	0.44	0.61
8	A	592	535	16.47	26.51	0.09	0.16
9	A	244	220	1.38	1.75	0.45	0.62
10	A	84	76	0.40	1.69	0.72	0.84
11	B	3346	3026	5.94	23.91	0.75	0.86
12	B	3261	2949	4.45	47.44	0.75	0.86
13	B	1604	1451	9.70	14.13	0.75	0.86
14	B	1419	1283	105.35	3.51	0.75	0.86
15	B	1237	1119	4.40	5.15	0.75	0.86
16	B	932	843	21.28	1.86	0.75	0.86
17	B	630	570	28.69	19.11	0.75	0.86
18	B	382	346	8.33	3.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13411.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 12129.0 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 HF/6-311G*

A	B	C
0.26156	0.02982	0.02753

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

Geometric Data calculated at HF/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.315	0.687	1.160
C2	-0.315	-0.687	1.160
Br3	-0.315	1.830	-0.289
Br4	0.315	-1.830	-0.289
H5	0.050	1.201	2.071
H6	1.387	0.642	1.072
H7	-0.050	-1.201	2.071
H8	-1.387	-0.642	1.072

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5121	1.9491	2.9037	1.0794	1.0764	2.1283	2.1611
C2	1.5121		2.9037	1.9491	2.1283	2.1611	1.0794	1.0764
Br3	1.9491	2.9037		3.7131	2.4691	2.4818	3.8500	3.0177
Br4	2.9037	1.9491	3.7131		3.8500	3.0177	2.4691	2.4818
H5	1.0794	2.1283	2.4691	3.8500		1.7602	2.4040	2.5413
H6	1.0764	2.1611	2.4818	3.0177	1.7602		2.5413	3.0562
H7	2.1283	1.0794	3.8500	2.4691	2.4040	2.5413		1.7602
H8	2.1611	1.0764	3.0177	2.4818	2.5413	3.0562	1.7602

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	113.456	C1	C2	H7	109.288
C1	C2	H8	112.103	C2	C1	Br3	113.456
C2	C1	H5	109.288	C2	C1	H6	112.103
Br3	C1	H5	105.616	Br3	C1	H6	106.644
Br4	C2	H7	105.616	Br4	C2	H8	106.644
H5	C1	H6	109.476	H7	C2	H8	109.476

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.477
2	C	-0.477
3	Br	-0.069
4	Br	-0.069
5	H	0.267
6	H	0.279
7	H	0.267
8	H	0.279

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	3.002	3.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.740	1.087	0.000
y	1.087	-55.259	0.000
z	0.000	0.000	-45.443

Traceless
	x	y	z
x	0.611	1.087	0.000
y	1.087	-7.668	0.000
z	0.000	0.000	7.057

Polar
3z²-r²	14.114
x²-y²	5.519
xy	1.087
xz	0.000
yz	0.000

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

	x	y	z
x	5.712	-0.929	0.000
y	-0.929	8.818	0.000
z	0.000	0.000	7.885

<r²> (average value of r²) Å²

<r²>	319.851
(<r²>)^1/2	17.884

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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