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/CEP-121G

	hartrees
Energy at 0K	-39.543900
Energy at 298.15K	-39.554181
HF Energy	-39.543900
Nuclear repulsion energy	59.824502

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3278	2991	0.00
2	A_g	1620	1478	0.00
3	A_g	1425	1301	0.00
4	A_g	1146	1046	0.00
5	A_g	692	631	0.00
6	A_g	193	176	0.00
7	A_u	3385	3089	8.08
8	A_u	1214	1108	7.35
9	A_u	827	754	4.99
10	A_u	104	95	7.36
11	B_g	3363	3069	0.00
12	B_g	1402	1279	0.00
13	B_g	1046	955	0.00
14	B_u	3279	2992	17.96
15	B_u	1610	1469	9.31
16	B_u	1350	1231	119.52
17	B_u	594	542	124.82
18	B_u	187	171	9.88

Unscaled Zero Point Vibrational Energy (zpe) 13356.2 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 12187.5 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 HF/CEP-121G

A	B	C
0.93802	0.01886	0.01862

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.571	0.000
C2	-0.502	-0.571	0.000
Br3	-0.502	2.314	0.000
Br4	0.502	-2.314	0.000
H5	1.111	0.591	0.887
H6	1.111	0.591	-0.887
H7	-1.111	-0.591	0.887
H8	-1.111	-0.591	-0.887

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5196	2.0119	2.8849	1.0764	1.0764	2.1765	2.1765
C2	1.5196		2.8849	2.0119	2.1765	2.1765	1.0764	1.0764
Br3	2.0119	2.8849		4.7361	2.5211	2.5211	3.0985	3.0985
Br4	2.8849	2.0119	4.7361		3.0985	3.0985	2.5211	2.5211
H5	1.0764	2.1765	2.5211	3.0985		1.7749	2.5163	3.0793
H6	1.0764	2.1765	2.5211	3.0985	1.7749		3.0793	2.5163
H7	2.1765	1.0764	3.0985	2.5211	2.5163	3.0793		1.7749
H8	2.1765	1.0764	3.0985	2.5211	3.0793	2.5163	1.7749

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	108.752	C1	C2	H7	112.828
C1	C2	H8	112.828	C2	C1	Br3	108.752
C2	C1	H5	112.828	C2	C1	H6	112.828
Br3	C1	H5	105.391	Br3	C1	H6	105.391
Br4	C2	H7	105.391	Br4	C2	H8	105.391
H5	C1	H6	111.069	H7	C2	H8	111.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.483
2	C	-0.483
3	Br	0.048
4	Br	0.048
5	H	0.217
6	H	0.217
7	H	0.217
8	H	0.217

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	-42.703	2.420	0.000
y	2.420	-53.323	0.000
z	0.000	0.000	-43.206

Traceless
	x	y	z
x	5.561	2.420	0.000
y	2.420	-10.368	0.000
z	0.000	0.000	4.807

Polar
3z²-r²	9.614
x²-y²	10.619
xy	2.420
xz	0.000
yz	0.000

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

	x	y	z
x	5.684	-3.227	0.000
y	-3.227	12.711	0.000
z	0.000	0.000	3.777

<r²> (average value of r²) Å²

<r²>	121.595
(<r²>)^1/2	11.027

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-39.539066
Energy at 298.15K
HF Energy	-39.539066
Nuclear repulsion energy	60.719090

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/CEP-121G

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	3340	3048	1.08	112.16	0.75	0.86
2	A	3256	2971	34.15	250.38	0.02	0.05
3	A	1601	1461	0.20	8.34	0.60	0.75
4	A	1440	1314	39.17	10.89	0.34	0.50
5	A	1310	1195	4.66	32.00	0.72	0.84
6	A	1129	1031	0.69	4.92	0.73	0.84
7	A	993	906	12.46	21.23	0.49	0.66
8	A	561	512	19.09	43.40	0.10	0.18
9	A	237	216	1.75	3.37	0.55	0.71
10	A	77	70	0.54	3.62	0.74	0.85
11	B	3350	3057	6.56	30.86	0.75	0.86
12	B	3242	2958	6.87	46.72	0.75	0.86
13	B	1594	1454	9.10	22.77	0.75	0.86
14	B	1417	1293	114.16	5.57	0.75	0.86
15	B	1234	1126	6.32	13.22	0.75	0.86
16	B	937	855	25.81	3.00	0.75	0.86
17	B	595	543	37.14	34.99	0.75	0.86
18	B	369	336	10.61	6.66	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13340.1 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 12172.9 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/CEP-121G

A	B	C
0.25262	0.02877	0.02657

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.687	1.184
C2	-0.328	-0.687	1.184
Br3	-0.328	1.862	-0.293
Br4	0.328	-1.862	-0.293
H5	0.072	1.216	2.090
H6	1.397	0.637	1.066
H7	-0.072	-1.216	2.090
H8	-1.397	-0.637	1.066

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5219	1.9981	2.9458	1.0803	1.0771	2.1452	2.1780
C2	1.5219		2.9458	1.9981	2.1452	2.1780	1.0803	1.0771
Br3	1.9981	2.9458		3.7819	2.5011	2.5145	3.9012	3.0395
Br4	2.9458	1.9981	3.7819		3.9012	3.0395	2.5011	2.5145
H5	1.0803	2.1452	2.5011	3.9012		1.7721	2.4364	2.5775
H6	1.0771	2.1780	2.5145	3.0395	1.7721		2.5775	3.0718
H7	2.1452	1.0803	3.9012	2.5011	2.4364	2.5775		1.7721
H8	2.1780	1.0771	3.0395	2.5145	2.5775	3.0718	1.7721

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	112.926	C1	C2	H7	109.885
C1	C2	H8	112.742	C2	C1	Br3	112.926
C2	C1	H5	109.885	C2	C1	H6	112.742
Br3	C1	H5	104.708	Br3	C1	H6	105.779
Br4	C2	H7	104.708	Br4	C2	H8	105.779
H5	C1	H6	110.451	H7	C2	H8	110.451

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.485
2	C	-0.485
3	Br	0.063
4	Br	0.063
5	H	0.204
6	H	0.218
7	H	0.204
8	H	0.218

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	3.411	3.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.951	1.439	0.000
y	1.439	-49.438	0.000
z	0.000	0.000	-38.665

Traceless
	x	y	z
x	1.101	1.439	0.000
y	1.439	-8.631	0.000
z	0.000	0.000	7.529

Polar
3z²-r²	15.059
x²-y²	6.488
xy	1.439
xz	0.000
yz	0.000

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

	x	y	z
x	4.604	-1.379	0.000
y	-1.379	8.224	0.000
z	0.000	0.000	7.625

<r²> (average value of r²) Å²

<r²>	113.076
(<r²>)^1/2	10.634

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

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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