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 B3LYP/TZVP

	hartrees
Energy at 0K	-5227.017795
Energy at 298.15K	-5227.027910
HF Energy	-5227.017795
Nuclear repulsion energy	413.111437

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3009	0.00
2	A_g	1495	1443	0.00
3	A_g	1290	1246	0.00
4	A_g	1063	1026	0.00
5	A_g	644	622	0.00
6	A_g	184	177	0.00
7	A_u	3200	3089	0.23
8	A_u	1106	1067	3.94
9	A_u	767	740	3.89
10	A_u	104	101	4.57
11	B_g	3177	3067	0.00
12	B_g	1291	1247	0.00
13	B_g	945	912	0.00
14	B_u	3125	3017	5.45
15	B_u	1490	1438	7.20
16	B_u	1221	1179	67.19
17	B_u	567	547	82.66
18	B_u	179	173	7.74

Unscaled Zero Point Vibrational Energy (zpe) 12482.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 12050.2 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 B3LYP/TZVP

A	B	C
0.94857	0.01926	0.01901

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.495	0.567	0.000
C2	-0.495	-0.567	0.000
Br3	-0.495	2.291	0.000
Br4	0.495	-2.291	0.000
H5	1.114	0.580	0.891
H6	1.114	0.580	-0.891
H7	-1.114	-0.580	0.891
H8	-1.114	-0.580	-0.891

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5045	1.9880	2.8573	1.0849	1.0849	2.1669	2.1669
C2	1.5045		2.8573	1.9880	2.1669	2.1669	1.0849	1.0849
Br3	1.9880	2.8573		4.6871	2.5117	2.5117	3.0686	3.0686
Br4	2.8573	1.9880	4.6871		3.0686	3.0686	2.5117	2.5117
H5	1.0849	2.1669	2.5117	3.0686		1.7818	2.5113	3.0792
H6	1.0849	2.1669	2.5117	3.0686	1.7818		3.0792	2.5113
H7	2.1669	1.0849	3.0686	2.5117	2.5113	3.0792		1.7818
H8	2.1669	1.0849	3.0686	2.5117	3.0792	2.5113	1.7818

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	109.007	C1	C2	H7	112.612
C1	C2	H8	112.612	C2	C1	Br3	109.007
C2	C1	H5	112.612	C2	C1	H6	112.612
Br3	C1	H5	105.868	Br3	C1	H6	105.868
Br4	C2	H7	105.868	Br4	C2	H8	105.868
H5	C1	H6	110.412	H7	C2	H8	110.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.192
2	C	-0.192
3	Br	-0.136
4	Br	-0.136
5	H	0.164
6	H	0.164
7	H	0.164
8	H	0.164

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	-49.224	1.380	0.000
y	1.380	-56.578	0.000
z	0.000	0.000	-49.867

Traceless
	x	y	z
x	3.999	1.380	0.000
y	1.380	-7.032	0.000
z	0.000	0.000	3.034

Polar
3z²-r²	6.068
x²-y²	7.354
xy	1.380
xz	0.000
yz	0.000

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

	x	y	z
x	7.287	-2.254	0.000
y	-2.254	13.813	0.000
z	0.000	0.000	6.082

<r²> (average value of r²) Å²

<r²>	433.141
(<r²>)^1/2	20.812

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-5227.013659
Energy at 298.15K
HF Energy	-5227.013659
Nuclear repulsion energy	445.552279

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 B3LYP/TZVP

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	3154	3045	0.00	101.62	0.74	0.85
2	A	3093	2986	14.48	266.60	0.02	0.04
3	A	1471	1420	0.99	4.55	0.71	0.83
4	A	1314	1269	24.32	5.74	0.56	0.72
5	A	1192	1151	2.40	13.44	0.75	0.86
6	A	1034	998	1.01	2.71	0.57	0.73
7	A	905	873	7.99	7.33	0.35	0.52
8	A	538	520	9.92	17.42	0.09	0.17
9	A	227	219	1.24	1.94	0.46	0.63
10	A	76	74	0.25	1.65	0.72	0.83
11	B	3168	3058	0.98	26.63	0.75	0.86
12	B	3085	2978	1.96	55.49	0.75	0.86
13	B	1465	1415	11.44	14.15	0.75	0.86
14	B	1285	1240	82.03	2.79	0.75	0.86
15	B	1124	1085	2.83	4.62	0.75	0.86
16	B	847	818	21.11	1.48	0.75	0.86
17	B	572	553	18.42	13.55	0.75	0.86
18	B	351	339	7.78	3.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12450.5 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 12019.7 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 B3LYP/TZVP

A	B	C
0.25369	0.02960	0.02726

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.313	0.685	1.182
C2	-0.313	-0.685	1.182
Br3	-0.313	1.837	-0.294
Br4	0.313	-1.837	-0.294
H5	0.033	1.213	2.093
H6	1.394	0.647	1.098
H7	-0.033	-1.213	2.093
H8	-1.394	-0.647	1.098

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5062	1.9743	2.9224	1.0889	1.0857	2.1332	2.1668
C2	1.5062		2.9224	1.9743	2.1332	2.1668	1.0889	1.0857
Br3	1.9743	2.9224		3.7271	2.4912	2.5037	3.8829	3.0455
Br4	2.9224	1.9743	3.7271		3.8829	3.0455	2.4912	2.5037
H5	1.0889	2.1332	2.4912	3.8829		1.7787	2.4265	2.5468
H6	1.0857	2.1668	2.5037	3.0455	1.7787		2.5468	3.0741
H7	2.1332	1.0889	3.8829	2.4912	2.4265	2.5468		1.7787
H8	2.1668	1.0857	3.0455	2.5037	2.5468	3.0741	1.7787

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	113.528	C1	C2	H7	109.528
C1	C2	H8	112.432	C2	C1	Br3	113.528
C2	C1	H5	109.528	C2	C1	H6	112.432
Br3	C1	H5	105.134	Br3	C1	H6	106.142
Br4	C2	H7	105.134	Br4	C2	H8	106.142
H5	C1	H6	109.767	H7	C2	H8	109.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	-0.195
3	Br	-0.121
4	Br	-0.121
5	H	0.153
6	H	0.164
7	H	0.153
8	H	0.164

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	2.731	2.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.606	0.932	0.000
y	0.932	-54.478	0.000
z	0.000	0.000	-45.324

Traceless
	x	y	z
x	0.295	0.932	0.000
y	0.932	-7.013	0.000
z	0.000	0.000	6.718

Polar
3z²-r²	13.435
x²-y²	4.872
xy	0.932
xz	0.000
yz	0.000

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

	x	y	z
x	6.553	-0.890	0.000
y	-0.890	10.104	0.000
z	0.000	0.000	8.864

<r²> (average value of r²) Å²

<r²>	322.674
(<r²>)^1/2	17.963

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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