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/cc-pVDZ

	hartrees
Energy at 0K	-5222.844174
Energy at 298.15K	-5222.854501
HF Energy	-5222.844174
Nuclear repulsion energy	416.541494

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3284	2982	0.00
2	A_g	1598	1451	0.00
3	A_g	1404	1275	0.00
4	A_g	1136	1032	0.00
5	A_g	719	653	0.00
6	A_g	203	184	0.00
7	A_u	3374	3064	0.77
8	A_u	1191	1081	3.12
9	A_u	810	735	3.81
10	A_u	111	101	5.67
11	B_g	3353	3044	0.00
12	B_g	1383	1256	0.00
13	B_g	1023	929	0.00
14	B_u	3287	2985	11.96
15	B_u	1584	1438	8.64
16	B_u	1309	1188	91.13
17	B_u	630	572	103.22
18	B_u	197	179	6.97

Unscaled Zero Point Vibrational Energy (zpe) 13296.9 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 12073.6 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/cc-pVDZ

A	B	C
0.95341	0.01959	0.01933

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.574	0.000
C2	-0.491	-0.574	0.000
Br3	-0.491	2.271	0.000
Br4	0.491	-2.271	0.000
H5	1.112	0.581	0.889
H6	1.112	0.581	-0.889
H7	-1.112	-0.581	0.889
H8	-1.112	-0.581	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5103	1.9609	2.8444	1.0843	1.0843	2.1664	2.1664
C2	1.5103		2.8444	1.9609	2.1664	2.1664	1.0843	1.0843
Br3	1.9609	2.8444		4.6465	2.4929	2.4929	3.0511	3.0511
Br4	2.8444	1.9609	4.6465		3.0511	3.0511	2.4929	2.4929
H5	1.0843	2.1664	2.4929	3.0511		1.7780	2.5091	3.0752
H6	1.0843	2.1664	2.4929	3.0511	1.7780		3.0752	2.5091
H7	2.1664	1.0843	3.0511	2.4929	2.5091	3.0752		1.7780
H8	2.1664	1.0843	3.0511	2.4929	3.0752	2.5091	1.7780

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	109.369	C1	C2	H7	112.183
C1	C2	H8	112.183	C2	C1	Br3	109.369
C2	C1	H5	112.183	C2	C1	H6	112.183
Br3	C1	H5	106.305	Br3	C1	H6	106.305
Br4	C2	H7	106.305	Br4	C2	H8	106.305
H5	C1	H6	110.153	H7	C2	H8	110.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.075
2	C	-0.075
3	Br	-0.134
4	Br	-0.134
5	H	0.105
6	H	0.105
7	H	0.105
8	H	0.105

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	-48.942	1.635	0.000
y	1.635	-57.256	0.000
z	0.000	0.000	-49.569

Traceless
	x	y	z
x	4.470	1.635	0.000
y	1.635	-8.000	0.000
z	0.000	0.000	3.530

Polar
3z²-r²	7.060
x²-y²	8.314
xy	1.635
xz	0.000
yz	0.000

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

	x	y	z
x	6.351	-2.152	0.000
y	-2.152	11.554	0.000
z	0.000	0.000	5.121

<r²> (average value of r²) Å²

<r²>	426.561
(<r²>)^1/2	20.653

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-5222.840206
Energy at 298.15K
HF Energy	-5222.840206
Nuclear repulsion energy	449.050649

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/cc-pVDZ

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	3334	3027	0.02	107.62	0.75	0.86
2	A	3266	2966	24.45	213.67	0.03	0.05
3	A	1578	1433	0.34	4.42	0.71	0.83
4	A	1420	1289	34.93	2.53	0.42	0.59
5	A	1296	1176	1.97	10.82	0.74	0.85
6	A	1110	1008	0.88	3.12	0.71	0.83
7	A	979	889	9.99	6.99	0.47	0.64
8	A	589	535	16.37	26.03	0.09	0.16
9	A	244	222	1.34	1.83	0.43	0.60
10	A	85	77	0.36	1.71	0.71	0.83
11	B	3345	3037	1.68	27.80	0.75	0.86
12	B	3253	2954	3.59	46.24	0.75	0.86
13	B	1567	1423	9.81	13.12	0.75	0.86
14	B	1384	1257	93.89	4.30	0.75	0.86
15	B	1209	1098	2.56	4.60	0.75	0.86
16	B	916	832	19.50	1.53	0.75	0.86
17	B	626	568	27.56	17.42	0.75	0.86
18	B	382	347	8.42	3.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13291.3 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 12068.5 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/cc-pVDZ

A	B	C
0.25874	0.03003	0.02768

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.313	0.688	1.167
C2	-0.313	-0.688	1.167
Br3	-0.313	1.823	-0.290
Br4	0.313	-1.823	-0.290
H5	0.037	1.208	2.081
H6	1.394	0.645	1.083
H7	-0.037	-1.208	2.081
H8	-1.394	-0.645	1.083

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5118	1.9505	2.9032	1.0875	1.0848	2.1343	2.1672
C2	1.5118		2.9032	1.9505	2.1343	2.1672	1.0875	1.0848
Br3	1.9505	2.9032		3.6992	2.4749	2.4876	3.8587	3.0238
Br4	2.9032	1.9505	3.6992		3.8587	3.0238	2.4749	2.4876
H5	1.0875	2.1343	2.4749	3.8587		1.7760	2.4180	2.5454
H6	1.0848	2.1672	2.4876	3.0238	1.7760		2.5454	3.0714
H7	2.1343	1.0875	3.8587	2.4749	2.4180	2.5454		1.7760
H8	2.1672	1.0848	3.0238	2.4876	2.5454	3.0714	1.7760

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	113.366	C1	C2	H7	109.301
C1	C2	H8	112.105	C2	C1	Br3	113.366
C2	C1	H5	109.301	C2	C1	H6	112.105
Br3	C1	H5	105.564	Br3	C1	H6	106.571
Br4	C2	H7	105.564	Br4	C2	H8	106.571
H5	C1	H6	109.681	H7	C2	H8	109.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	C	-0.080
3	Br	-0.119
4	Br	-0.119
5	H	0.095
6	H	0.104
7	H	0.095
8	H	0.104

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	2.921	2.921
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.304	1.031	0.000
y	1.031	-54.563	0.000
z	0.000	0.000	-45.131

Traceless
	x	y	z
x	0.543	1.031	0.000
y	1.031	-7.346	0.000
z	0.000	0.000	6.803

Polar
3z²-r²	13.606
x²-y²	5.259
xy	1.031
xz	0.000
yz	0.000

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

	x	y	z
x	5.619	-0.891	0.000
y	-0.891	8.536	0.000
z	0.000	0.000	7.789

<r²> (average value of r²) Å²

<r²>	318.246
(<r²>)^1/2	17.839

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

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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