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/6-31G(2df,p)

	hartrees
Energy at 0K	-5218.214872
Energy at 298.15K	-5218.225240
HF Energy	-5218.214872
Nuclear repulsion energy	421.176844

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3263	2954	0.00
2	A_g	1611	1458	0.00
3	A_g	1422	1288	0.00
4	A_g	1124	1018	0.00
5	A_g	744	673	0.00
6	A_g	209	189	0.00
7	A_u	3345	3029	1.02
8	A_u	1208	1094	2.23
9	A_u	810	733	2.72
10	A_u	112	101	5.28
11	B_g	3322	3008	0.00
12	B_g	1398	1266	0.00
13	B_g	1038	940	0.00
14	B_u	3269	2960	13.52
15	B_u	1604	1453	7.45
16	B_u	1329	1204	72.28
17	B_u	660	597	84.78
18	B_u	201	182	6.43

Unscaled Zero Point Vibrational Energy (zpe) 13333.1 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 12073.1 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 HF/6-31G(2df,p)

A	B	C
0.96195	0.02004	0.01978

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.488	0.578	0.000
C2	-0.488	-0.578	0.000
Br3	-0.488	2.244	0.000
Br4	0.488	-2.244	0.000
H5	1.109	0.573	0.881
H6	1.109	0.573	-0.881
H7	-1.109	-0.573	0.881
H8	-1.109	-0.573	-0.881

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5123	1.9306	2.8219	1.0780	1.0780	2.1566	2.1566
C2	1.5123		2.8219	1.9306	2.1566	2.1566	1.0780	1.0780
Br3	1.9306	2.8219		4.5928	2.4731	2.4731	3.0166	3.0166
Br4	2.8219	1.9306	4.5928		3.0166	3.0166	2.4731	2.4731
H5	1.0780	2.1566	2.4731	3.0166		1.7616	2.4972	3.0560
H6	1.0780	2.1566	2.4731	3.0166	1.7616		3.0560	2.4972
H7	2.1566	1.0780	3.0166	2.4731	2.4972	3.0560		1.7616
H8	2.1566	1.0780	3.0166	2.4731	3.0560	2.4972	1.7616

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	109.493	C1	C2	H7	111.634
C1	C2	H8	111.634	C2	C1	Br3	109.493
C2	C1	H5	111.634	C2	C1	H6	111.634
Br3	C1	H5	107.145	Br3	C1	H6	107.145
Br4	C2	H7	107.145	Br4	C2	H8	107.145
H5	C1	H6	109.590	H7	C2	H8	109.590

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.353
2	C	-0.353
3	Br	-0.050
4	Br	-0.050
5	H	0.202
6	H	0.202
7	H	0.202
8	H	0.202

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	-48.650	1.623	0.000
y	1.623	-56.504	0.000
z	0.000	0.000	-49.242

Traceless
	x	y	z
x	4.223	1.623	0.000
y	1.623	-7.558	0.000
z	0.000	0.000	3.334

Polar
3z²-r²	6.669
x²-y²	7.854
xy	1.623
xz	0.000
yz	0.000

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

	x	y	z
x	7.736	-1.640	0.000
y	-1.640	12.238	0.000
z	0.000	0.000	6.928

<r²> (average value of r²) Å²

<r²>	417.485
(<r²>)^1/2	20.432

Conformer 2 (C2)

Jump to S1C1

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

	hartrees
Energy at 0K	-5218.211652
Energy at 298.15K
HF Energy	-5218.211652
Nuclear repulsion energy	455.634661

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/6-31G(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	3307	2994	0.21	83.76	0.75	0.86
2	A	3248	2941	24.04	166.48	0.04	0.07
3	A	1597	1446	0.06	5.06	0.75	0.85
4	A	1432	1297	26.15	2.22	0.19	0.32
5	A	1303	1180	1.02	7.37	0.72	0.84
6	A	1104	1000	0.59	2.60	0.67	0.80
7	A	992	899	8.03	3.89	0.36	0.53
8	A	610	553	12.52	24.19	0.07	0.13
9	A	245	222	1.23	1.00	0.23	0.38
10	A	87	79	0.33	0.86	0.64	0.78
11	B	3320	3007	2.79	21.94	0.75	0.86
12	B	3236	2930	2.93	37.51	0.75	0.86
13	B	1590	1440	9.67	12.18	0.75	0.86
14	B	1401	1269	72.28	2.09	0.75	0.86
15	B	1223	1107	1.37	2.41	0.75	0.86
16	B	928	841	14.60	0.91	0.75	0.86
17	B	649	588	18.97	11.42	0.75	0.86
18	B	388	351	7.38	2.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13330.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 12070.6 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 HF/6-31G(2df,p)

A	B	C
0.25946	0.03125	0.02871

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.691	1.166
C2	-0.309	-0.691	1.166
Br3	-0.309	1.785	-0.290
Br4	0.309	-1.785	-0.290
H5	0.031	1.206	2.075
H6	1.384	0.644	1.096
H7	-0.031	-1.206	2.075
H8	-1.384	-0.644	1.096

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5136	1.9237	2.8725	1.0811	1.0784	2.1309	2.1572
C2	1.5136		2.8725	1.9237	2.1309	2.1572	1.0811	1.0784
Br3	1.9237	2.8725		3.6233	2.4584	2.4679	3.8235	2.9961
Br4	2.8725	1.9237	3.6233		3.8235	2.9961	2.4584	2.4679
H5	1.0811	2.1309	2.4584	3.8235		1.7623	2.4137	2.5269
H6	1.0784	2.1572	2.4679	2.9961	1.7623		2.5269	3.0532
H7	2.1309	1.0811	3.8235	2.4584	2.4137	2.5269		1.7623
H8	2.1572	1.0784	2.9961	2.4679	2.5269	3.0532	1.7623

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	112.829	C1	C2	H7	109.289
C1	C2	H8	111.558	C2	C1	Br3	112.829
C2	C1	H5	109.289	C2	C1	H6	111.558
Br3	C1	H5	106.402	Br3	C1	H6	107.201
Br4	C2	H7	106.402	Br4	C2	H8	107.201
H5	C1	H6	109.386	H7	C2	H8	109.386

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.349
2	C	-0.349
3	Br	-0.046
4	Br	-0.046
5	H	0.194
6	H	0.201
7	H	0.194
8	H	0.201

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	2.786	2.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.015	1.083	0.000
y	1.083	-54.148	0.000
z	0.000	0.000	-44.881

Traceless
	x	y	z
x	0.500	1.083	0.000
y	1.083	-7.200	0.000
z	0.000	0.000	6.700

Polar
3z²-r²	13.400
x²-y²	5.133
xy	1.083
xz	0.000
yz	0.000

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

	x	y	z
x	7.177	-0.708	0.000
y	-0.708	9.922	0.000
z	0.000	0.000	8.749

<r²> (average value of r²) Å²

<r²>	308.236
(<r²>)^1/2	17.557

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

using model chemistry: HF/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: HF/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-)