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 BLYP/3-21G

	hartrees
Energy at 0K	-5201.732499
Energy at 298.15K	-5201.742558
HF Energy	-5201.732499
Nuclear repulsion energy	405.836523

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3063	3046	0.00
2	A_g	1499	1491	0.00
3	A_g	1271	1264	0.00
4	A_g	1014	1008	0.00
5	A_g	626	623	0.00
6	A_g	179	178	0.00
7	A_u	3149	3131	5.59
8	A_u	1101	1095	2.50
9	A_u	760	756	8.29
10	A_u	102	102	3.66
11	B_g	3122	3105	0.00
12	B_g	1298	1291	0.00
13	B_g	905	900	0.00
14	B_u	3073	3056	9.55
15	B_u	1501	1493	11.03
16	B_u	1210	1203	50.53
17	B_u	569	565	77.94
18	B_u	174	173	7.55

Unscaled Zero Point Vibrational Energy (zpe) 12307.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12239.5 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 BLYP/3-21G

A	B	C
0.91773	0.01860	0.01836

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.508	0.565	0.000
C2	-0.508	-0.565	0.000
Br3	-0.508	2.330	0.000
Br4	0.508	-2.330	0.000
H5	1.128	0.570	0.902
H6	1.128	0.570	-0.902
H7	-1.128	-0.570	0.902
H8	-1.128	-0.570	-0.902

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5195	2.0370	2.8951	1.0946	1.0946	2.1856	2.1856
C2	1.5195		2.8951	2.0370	2.1856	2.1856	1.0946	1.0946
Br3	2.0370	2.8951		4.7700	2.5670	2.5670	3.0996	3.0996
Br4	2.8951	2.0370	4.7700		3.0996	3.0996	2.5670	2.5670
H5	1.0946	2.1856	2.5670	3.0996		1.8049	2.5265	3.1050
H6	1.0946	2.1856	2.5670	3.0996	1.8049		3.1050	2.5265
H7	2.1856	1.0946	3.0996	2.5670	2.5265	3.1050		1.8049
H8	2.1856	1.0946	3.0996	2.5670	3.1050	2.5265	1.8049

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	108.100	C1	C2	H7	112.439
C1	C2	H8	112.439	C2	C1	Br3	108.100
C2	C1	H5	112.439	C2	C1	H6	112.439
Br3	C1	H5	106.173	Br3	C1	H6	106.173
Br4	C2	H7	106.173	Br4	C2	H8	106.173
H5	C1	H6	111.071	H7	C2	H8	111.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.534
2	C	-0.534
3	Br	0.032
4	Br	0.032
5	H	0.251
6	H	0.251
7	H	0.251
8	H	0.251

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	-48.340	1.335	0.000
y	1.335	-55.195	0.000
z	0.000	0.000	-48.978

Traceless
	x	y	z
x	3.746	1.335	0.000
y	1.335	-6.536	0.000
z	0.000	0.000	2.790

Polar
3z²-r²	5.579
x²-y²	6.855
xy	1.335
xz	0.000
yz	0.000

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

	x	y	z
x	5.091	-2.708	0.000
y	-2.708	12.215	0.000
z	0.000	0.000	3.699

<r²> (average value of r²) Å²

<r²>	446.496
(<r²>)^1/2	21.130

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-5201.727698
Energy at 298.15K
HF Energy	-5201.727698
Nuclear repulsion energy	438.742333

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 BLYP/3-21G

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	3097	3080	0.09	109.52	0.73	0.85
2	A	3034	3018	15.37	241.16	0.02	0.04
3	A	1474	1466	0.41	9.43	0.66	0.79
4	A	1308	1301	22.26	6.93	0.67	0.80
5	A	1172	1165	3.12	32.10	0.75	0.85
6	A	995	990	3.49	6.22	0.57	0.73
7	A	871	866	11.56	18.04	0.54	0.70
8	A	523	520	7.73	14.95	0.12	0.22
9	A	221	220	1.39	2.40	0.39	0.56
10	A	74	74	0.22	2.19	0.74	0.85
11	B	3114	3097	5.68	25.05	0.75	0.86
12	B	3024	3007	2.07	76.33	0.75	0.86
13	B	1477	1469	14.49	25.97	0.75	0.86
14	B	1276	1269	66.44	1.47	0.75	0.86
15	B	1126	1120	2.21	11.75	0.75	0.86
16	B	820	815	26.50	1.23	0.75	0.86
17	B	560	557	16.29	13.01	0.75	0.86
18	B	342	340	6.64	4.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12254.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12187.2 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 BLYP/3-21G

A	B	C
0.24014	0.02898	0.02659

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.691	1.220
C2	-0.320	-0.691	1.220
Br3	-0.320	1.856	-0.302
Br4	0.320	-1.856	-0.302
H5	0.037	1.232	2.134
H6	1.410	0.640	1.131
H7	-0.037	-1.232	2.134
H8	-1.410	-0.640	1.131

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5231	2.0214	2.9677	1.0994	1.0953	2.1592	2.1850
C2	1.5231		2.9677	2.0214	2.1592	2.1850	1.0994	1.0953
Br3	2.0214	2.9677		3.7671	2.5404	2.5548	3.9443	3.0780
Br4	2.9677	2.0214	3.7671		3.9443	3.0780	2.5404	2.5548
H5	1.0994	2.1592	2.5404	3.9443		1.8015	2.4660	2.5705
H6	1.0953	2.1850	2.5548	3.0780	1.8015		2.5705	3.0977
H7	2.1592	1.0994	3.9443	2.5404	2.4660	2.5705		1.8015
H8	2.1850	1.0953	3.0780	2.5548	2.5705	3.0977	1.8015

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	112.957	C1	C2	H7	109.790
C1	C2	H8	112.090	C2	C1	Br3	112.957
C2	C1	H5	109.790	C2	C1	H6	112.090
Br3	C1	H5	105.117	Br3	C1	H6	106.278
Br4	C2	H7	105.117	Br4	C2	H8	106.278
H5	C1	H6	110.342	H7	C2	H8	110.342

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.545
2	C	-0.545
3	Br	0.049
4	Br	0.049
5	H	0.244
6	H	0.252
7	H	0.244
8	H	0.252

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	2.522	2.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.704	0.794	0.000
y	0.794	-52.723	0.000
z	0.000	0.000	-44.948

Traceless
	x	y	z
x	0.132	0.794	0.000
y	0.794	-5.898	0.000
z	0.000	0.000	5.766

Polar
3z²-r²	11.532
x²-y²	4.019
xy	0.794
xz	0.000
yz	0.000

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

	x	y	z
x	4.248	-1.085	0.000
y	-1.085	7.724	0.000
z	0.000	0.000	6.978

<r²> (average value of r²) Å²

<r²>	329.559
(<r²>)^1/2	18.154

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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