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 M06-2X/6-311G*

	hartrees
Energy at 0K	-5226.940357
Energy at 298.15K	-5226.950630
HF Energy	-5226.940357
Nuclear repulsion energy	418.176855

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	3158	0.00
2	A_g	1512	1512	0.00
3	A_g	1335	1335	0.00
4	A_g	1092	1092	0.00
5	A_g	700	700	0.00
6	A_g	197	197	0.00
7	A_u	3243	3243	0.22
8	A_u	1150	1150	6.08
9	A_u	778	778	5.81
10	A_u	125	125	4.77
11	B_g	3222	3222	0.00
12	B_g	1320	1320	0.00
13	B_g	984	984	0.00
14	B_u	3167	3167	5.74
15	B_u	1506	1506	8.98
16	B_u	1259	1259	64.90
17	B_u	623	623	75.01
18	B_u	195	195	7.80

Unscaled Zero Point Vibrational Energy (zpe) 12782.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12782.0 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 M06-2X/6-311G*

A	B	C
0.94605	0.01980	0.01954

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.570	0.000
C2	-0.494	-0.570	0.000
Br3	-0.494	2.257	0.000
Br4	0.494	-2.257	0.000
H5	1.116	0.570	0.891
H6	1.116	0.570	-0.891
H7	-1.116	-0.570	0.891
H8	-1.116	-0.570	-0.891

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5084	1.9559	2.8272	1.0864	1.0864	2.1648	2.1648
C2	1.5084		2.8272	1.9559	2.1648	2.1648	1.0864	1.0864
Br3	1.9559	2.8272		4.6219	2.4965	2.4965	3.0294	3.0294
Br4	2.8272	1.9559	4.6219		3.0294	3.0294	2.4965	2.4965
H5	1.0864	2.1648	2.4965	3.0294		1.7816	2.5068	3.0754
H6	1.0864	2.1648	2.4965	3.0294	1.7816		3.0754	2.5068
H7	2.1648	1.0864	3.0294	2.4965	2.5068	3.0754		1.7816
H8	2.1648	1.0864	3.0294	2.4965	3.0754	2.5068	1.7816

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	108.699	C1	C2	H7	112.063
C1	C2	H8	112.063	C2	C1	Br3	108.699
C2	C1	H5	112.063	C2	C1	H6	112.063
Br3	C1	H5	106.778	Br3	C1	H6	106.778
Br4	C2	H7	106.778	Br4	C2	H8	106.778
H5	C1	H6	110.167	H7	C2	H8	110.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.546
2	C	-0.546
3	Br	-0.039
4	Br	-0.039
5	H	0.293
6	H	0.293
7	H	0.293
8	H	0.293

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	-49.233	1.357	0.000
y	1.357	-56.585	0.000
z	0.000	0.000	-49.885

Traceless
	x	y	z
x	4.002	1.357	0.000
y	1.357	-7.026	0.000
z	0.000	0.000	3.024

Polar
3z²-r²	6.047
x²-y²	7.352
xy	1.357
xz	0.000
yz	0.000

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

	x	y	z
x	6.620	-2.112	0.000
y	-2.112	12.430	0.000
z	0.000	0.000	5.353

<r²> (average value of r²) Å²

<r²>	422.531
(<r²>)^1/2	20.556

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-5226.937321
Energy at 298.15K
HF Energy	-5226.937321
Nuclear repulsion energy	453.094018

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 M06-2X/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	3190	3190	0.01	96.26	0.75	0.86
2	A	3130	3130	14.12	208.17	0.02	0.04
3	A	1490	1490	0.87	4.50	0.59	0.74
4	A	1341	1341	25.71	3.73	0.64	0.78
5	A	1226	1226	2.63	14.07	0.75	0.86
6	A	1057	1057	0.20	2.72	0.70	0.82
7	A	932	932	9.59	7.90	0.45	0.62
8	A	580	580	9.75	18.22	0.08	0.15
9	A	238	238	1.03	1.58	0.52	0.68
10	A	84	84	0.23	1.40	0.72	0.84
11	B	3202	3202	1.00	28.59	0.75	0.86
12	B	3124	3124	2.45	47.05	0.75	0.86
13	B	1483	1483	13.85	13.53	0.75	0.86
14	B	1311	1311	66.60	1.40	0.75	0.86
15	B	1154	1154	4.24	5.66	0.75	0.86
16	B	869	869	23.15	1.51	0.75	0.86
17	B	616	616	16.24	11.20	0.75	0.86
18	B	367	367	6.50	2.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12696.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12696.8 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 M06-2X/6-311G*

A	B	C
0.25187	0.03115	0.02853

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.689	1.188
C2	-0.308	-0.689	1.188
Br3	-0.308	1.788	-0.295
Br4	0.308	-1.788	-0.295
H5	0.019	1.218	2.095
H6	1.392	0.648	1.118
H7	-0.019	-1.218	2.095
H8	-1.392	-0.648	1.118

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5097	1.9463	2.8876	1.0892	1.0870	2.1372	2.1638
C2	1.5097		2.8876	1.9463	2.1372	2.1638	1.0892	1.0870
Br3	1.9463	2.8876		3.6293	2.4791	2.4879	3.8519	3.0180
Br4	2.8876	1.9463	3.6293		3.8519	3.0180	2.4791	2.4879
H5	1.0892	2.1372	2.4791	3.8519		1.7790	2.4368	2.5350
H6	1.0870	2.1638	2.4879	3.0180	1.7790		2.5350	3.0706
H7	2.1372	1.0892	3.8519	2.4791	2.4368	2.5350		1.7790
H8	2.1638	1.0870	3.0180	2.4879	2.5350	3.0706	1.7790

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	112.733	C1	C2	H7	109.580
C1	C2	H8	111.852	C2	C1	Br3	112.733
C2	C1	H5	109.580	C2	C1	H6	111.852
Br3	C1	H5	106.038	Br3	C1	H6	106.760
Br4	C2	H7	106.038	Br4	C2	H8	106.760
H5	C1	H6	109.671	H7	C2	H8	109.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.548
2	C	-0.548
3	Br	-0.025
4	Br	-0.025
5	H	0.282
6	H	0.291
7	H	0.282
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	2.783	2.783
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.661	0.904	0.000
y	0.904	-54.368	0.000
z	0.000	0.000	-45.246

Traceless
	x	y	z
x	0.146	0.904	0.000
y	0.904	-6.915	0.000
z	0.000	0.000	6.769

Polar
3z²-r²	13.537
x²-y²	4.707
xy	0.904
xz	0.000
yz	0.000

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

	x	y	z
x	5.855	-0.813	0.000
y	-0.813	9.090	0.000
z	0.000	0.000	8.133

<r²> (average value of r²) Å²

<r²>	310.433
(<r²>)^1/2	17.619

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

using model chemistry: M06-2X/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: M06-2X/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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