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 B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-5222.324236
Energy at 298.15K	-5222.334425
HF Energy	-5222.324236
Nuclear repulsion energy	421.518017

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3108	2988	0.00
2	A_g	1477	1420	0.00
3	A_g	1283	1234	0.00
4	A_g	1073	1032	0.00
5	A_g	693	667	0.00
6	A_g	195	188	0.00
7	A_u	3192	3069	0.37
8	A_u	1106	1063	2.83
9	A_u	756	727	3.80
10	A_u	107	102	4.10
11	B_g	3169	3047	0.00
12	B_g	1284	1234	0.00
13	B_g	950	914	0.00
14	B_u	3117	2996	6.62
15	B_u	1474	1417	6.30
16	B_u	1207	1160	44.04
17	B_u	628	603	61.73
18	B_u	183	176	6.32

Unscaled Zero Point Vibrational Energy (zpe) 12501.2 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 12018.6 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 B3PW91/6-31G(2df,p)

A	B	C
0.95178	0.02013	0.01986

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.575	0.000
C2	-0.489	-0.575	0.000
Br3	-0.489	2.239	0.000
Br4	0.489	-2.239	0.000
H5	1.119	0.567	0.889
H6	1.119	0.567	-0.889
H7	-1.119	-0.567	0.889
H8	-1.119	-0.567	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5094	1.9303	2.8134	1.0900	1.0900	2.1640	2.1640
C2	1.5094		2.8134	1.9303	2.1640	2.1640	1.0900	1.0900
Br3	1.9303	2.8134		4.5830	2.4842	2.4842	3.0104	3.0104
Br4	2.8134	1.9303	4.5830		3.0104	3.0104	2.4842	2.4842
H5	1.0900	2.1640	2.4842	3.0104		1.7785	2.5100	3.0763
H6	1.0900	2.1640	2.4842	3.0104	1.7785		3.0763	2.5100
H7	2.1640	1.0900	3.0104	2.4842	2.5100	3.0763		1.7785
H8	2.1640	1.0900	3.0104	2.4842	3.0763	2.5100	1.7785

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	109.146	C1	C2	H7	111.697
C1	C2	H8	111.697	C2	C1	Br3	109.146
C2	C1	H5	111.697	C2	C1	H6	111.697
Br3	C1	H5	107.384	Br3	C1	H6	107.384
Br4	C2	H7	107.384	Br4	C2	H8	107.384
H5	C1	H6	109.345	H7	C2	H8	109.345

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	C	-0.364
3	Br	-0.026
4	Br	-0.026
5	H	0.195
6	H	0.195
7	H	0.195
8	H	0.195

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	-47.886	1.262	0.000
y	1.262	-54.607	0.000
z	0.000	0.000	-48.540

Traceless
	x	y	z
x	3.688	1.262	0.000
y	1.262	-6.394	0.000
z	0.000	0.000	2.706

Polar
3z²-r²	5.412
x²-y²	6.721
xy	1.262
xz	0.000
yz	0.000

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

	x	y	z
x	7.953	-1.591	0.000
y	-1.591	12.996	0.000
z	0.000	0.000	7.157

<r²> (average value of r²) Å²

<r²>	415.318
(<r²>)^1/2	20.379

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-5222.321637
Energy at 298.15K
HF Energy	-5222.321637
Nuclear repulsion energy	458.769695

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 B3PW91/6-31G(2df,p)

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	3153	3031	0.13	86.06	0.75	0.86
2	A	3092	2973	14.60	192.64	0.02	0.04
3	A	1458	1401	0.48	4.59	0.71	0.83
4	A	1305	1254	17.04	3.19	0.40	0.57
5	A	1191	1145	1.32	9.80	0.75	0.85
6	A	1038	998	0.96	2.09	0.70	0.82
7	A	919	883	6.48	4.16	0.35	0.52
8	A	587	565	6.68	17.07	0.06	0.11
9	A	228	219	1.04	0.85	0.23	0.37
10	A	82	79	0.20	0.68	0.64	0.78
11	B	3167	3045	1.28	27.95	0.75	0.86
12	B	3084	2965	2.01	44.06	0.75	0.86
13	B	1453	1397	11.30	13.54	0.75	0.86
14	B	1272	1223	48.76	0.79	0.75	0.86
15	B	1124	1080	1.34	3.05	0.75	0.86
16	B	850	817	16.03	0.70	0.75	0.86
17	B	619	596	10.51	6.47	0.75	0.86
18	B	362	348	5.69	1.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12491.3 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 12009.1 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 B3PW91/6-31G(2df,p)

A	B	C
0.25162	0.03231	0.02948

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.302	0.692	1.189
C2	-0.302	-0.692	1.189
Br3	-0.302	1.755	-0.296
Br4	0.302	-1.755	-0.296
H5	0.003	1.222	2.097
H6	1.390	0.654	1.136
H7	-0.003	-1.222	2.097
H8	-1.390	-0.654	1.136

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5099	1.9231	2.8621	1.0929	1.0904	2.1405	2.1628
C2	1.5099		2.8621	1.9231	2.1405	2.1628	1.0929	1.0904
Br3	1.9231	2.8621		3.5610	2.4703	2.4749	3.8310	3.0064
Br4	2.8621	1.9231	3.5610		3.8310	3.0064	2.4703	2.4749
H5	1.0929	2.1405	2.4703	3.8310		1.7803	2.4444	2.5268
H6	1.0904	2.1628	2.4749	3.0064	1.7803		2.5268	3.0728
H7	2.1405	1.0929	3.8310	2.4703	2.4444	2.5268		1.7803
H8	2.1628	1.0904	3.0064	2.4749	2.5268	3.0728	1.7803

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	112.403	C1	C2	H7	109.600
C1	C2	H8	111.532	C2	C1	Br3	112.403
C2	C1	H5	109.600	C2	C1	H6	111.532
Br3	C1	H5	106.719	Br3	C1	H6	107.164
Br4	C2	H7	106.719	Br4	C2	H8	107.164
H5	C1	H6	109.255	H7	C2	H8	109.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.366
2	C	-0.366
3	Br	-0.014
4	Br	-0.014
5	H	0.185
6	H	0.194
7	H	0.185
8	H	0.194

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	2.532	2.532
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.305	0.896	0.000
y	0.896	-52.728	0.000
z	0.000	0.000	-44.197

Traceless
	x	y	z
x	0.158	0.896	0.000
y	0.896	-6.477	0.000
z	0.000	0.000	6.320

Polar
3z²-r²	12.639
x²-y²	4.424
xy	0.896
xz	0.000
yz	0.000

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

	x	y	z
x	7.379	-0.643	0.000
y	-0.643	10.383	0.000
z	0.000	0.000	9.004

<r²> (average value of r²) Å²

<r²>	301.164
(<r²>)^1/2	17.354

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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