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/STO-3G

	hartrees
Energy at 0K	-5166.482349
Energy at 298.15K	-5166.492700
HF Energy	-5166.482349
Nuclear repulsion energy	418.864974

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3608	2946	0.00
2	A_g	1794	1465	0.00
3	A_g	1605	1310	0.00
4	A_g	1217	994	0.00
5	A_g	898	733	0.00
6	A_g	227	185	0.00
7	A_u	3737	3051	0.02
8	A_u	1346	1099	0.78
9	A_u	862	703	1.20
10	A_u	102	83	4.32
11	B_g	3726	3043	0.00
12	B_g	1529	1248	0.00
13	B_g	1126	919	0.00
14	B_u	3610	2948	1.51
15	B_u	1801	1471	2.72
16	B_u	1475	1204	65.39
17	B_u	831	679	35.09
18	B_u	206	168	5.55

Unscaled Zero Point Vibrational Energy (zpe) 14849.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 12124.7 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 HF/STO-3G

A	B	C
0.96324	0.01973	0.01947

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

Geometric Data calculated at HF/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.480	0.605	0.000
C2	-0.480	-0.605	0.000
Br3	-0.480	2.263	0.000
Br4	0.480	-2.263	0.000
H5	1.119	0.574	0.882
H6	1.119	0.574	-0.882
H7	-1.119	-0.574	0.882
H8	-1.119	-0.574	-0.882

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5452	1.9167	2.8685	1.0892	1.0892	2.1741	2.1741
C2	1.5452		2.8685	1.9167	2.1741	2.1741	1.0892	1.0892
Br3	1.9167	2.8685		4.6277	2.4882	2.4882	3.0391	3.0391
Br4	2.8685	1.9167	4.6277		3.0391	3.0391	2.4882	2.4882
H5	1.0892	2.1741	2.4882	3.0391		1.7631	2.5161	3.0723
H6	1.0892	2.1741	2.4882	3.0391	1.7631		3.0723	2.5161
H7	2.1741	1.0892	3.0391	2.4882	2.5161	3.0723		1.7631
H8	2.1741	1.0892	3.0391	2.4882	3.0723	2.5161	1.7631

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	111.459	C1	C2	H7	110.029
C1	C2	H8	110.029	C2	C1	Br3	111.459
C2	C1	H5	110.029	C2	C1	H6	110.029
Br3	C1	H5	108.591	Br3	C1	H6	108.591
Br4	C2	H7	108.591	Br4	C2	H8	108.591
H5	C1	H6	108.056	H7	C2	H8	108.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	C	-0.143
3	Br	-0.034
4	Br	-0.034
5	H	0.089
6	H	0.089
7	H	0.089
8	H	0.089

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	-45.021	2.102	0.000
y	2.102	-52.849	0.000
z	0.000	0.000	-44.989

Traceless
	x	y	z
x	3.898	2.102	0.000
y	2.102	-7.844	0.000
z	0.000	0.000	3.946

Polar
3z²-r²	7.893
x²-y²	7.828
xy	2.102
xz	0.000
yz	0.000

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

	x	y	z
x	2.543	-1.734	0.000
y	-1.734	5.520	0.000
z	0.000	0.000	1.689

<r²> (average value of r²) Å²

<r²>	421.123
(<r²>)^1/2	20.521

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-5166.480383
Energy at 298.15K
HF Energy	-5166.480383
Nuclear repulsion energy	454.714357

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/STO-3G

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	3720	3037	0.01	57.18	0.74	0.85
2	A	3602	2941	0.00	77.87	0.07	0.13
3	A	1794	1465	1.34	8.46	0.75	0.86
4	A	1598	1304	18.76	4.82	0.40	0.57
5	A	1434	1171	0.06	18.45	0.75	0.86
6	A	1213	990	0.86	5.98	0.74	0.85
7	A	1097	896	3.09	6.18	0.54	0.70
8	A	733	599	7.22	18.21	0.11	0.20
9	A	238	194	0.71	1.05	0.48	0.65
10	A	81	66	0.48	1.12	0.73	0.85
11	B	3725	3042	0.21	20.15	0.75	0.86
12	B	3598	2938	0.34	19.12	0.75	0.86
13	B	1783	1456	2.15	23.34	0.75	0.86
14	B	1571	1283	73.07	0.47	0.75	0.86
15	B	1355	1107	1.06	7.22	0.75	0.86
16	B	1013	827	5.31	2.05	0.75	0.86
17	B	786	642	7.01	13.31	0.75	0.86
18	B	414	338	4.81	2.86	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14877.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 12147.8 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/STO-3G

A	B	C
0.25426	0.03131	0.02866

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

Geometric Data calculated at HF/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.716	1.179
C2	-0.294	-0.716	1.179
Br3	-0.294	1.785	-0.295
Br4	0.294	-1.785	-0.295
H5	-0.009	1.210	2.102
H6	1.382	0.670	1.165
H7	0.009	-1.210	2.102
H8	-1.382	-0.670	1.165

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5469	1.9137	2.9026	1.0902	1.0893	2.1543	2.1744
C2	1.5469		2.9026	1.9137	2.1543	2.1744	1.0902	1.0893
Br3	1.9137	2.9026		3.6177	2.4819	2.4867	3.8482	3.0568
Br4	2.9026	1.9137	3.6177		3.8482	3.0568	2.4819	2.4867
H5	1.0902	2.1543	2.4819	3.8482		1.7619	2.4201	2.5096
H6	1.0893	2.1744	2.4867	3.0568	1.7619		2.5096	3.0717
H7	2.1543	1.0902	3.8482	2.4819	2.4201	2.5096		1.7619
H8	2.1744	1.0893	3.0568	2.4867	2.5096	3.0717	1.7619

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	113.600	C1	C2	H7	108.312
C1	C2	H8	109.924	C2	C1	Br3	113.600
C2	C1	H5	108.312	C2	C1	H6	109.924
Br3	C1	H5	108.288	Br3	C1	H6	108.678
Br4	C2	H7	108.288	Br4	C2	H8	108.678
H5	C1	H6	107.876	H7	C2	H8	107.876

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	-0.145
3	Br	-0.029
4	Br	-0.029
5	H	0.086
6	H	0.088
7	H	0.086
8	H	0.088

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	2.436	2.436
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.005	1.089	0.000
y	1.089	-49.472	0.000
z	0.000	0.000	-42.688

Traceless
	x	y	z
x	1.075	1.089	0.000
y	1.089	-5.625	0.000
z	0.000	0.000	4.550

Polar
3z²-r²	9.100
x²-y²	4.467
xy	1.089
xz	0.000
yz	0.000

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

	x	y	z
x	2.003	-0.702	0.000
y	-0.702	3.490	0.000
z	0.000	0.000	3.839

<r²> (average value of r²) Å²

<r²>	306.753
(<r²>)^1/2	17.514

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

using model chemistry: HF/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: HF/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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