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/6-31+G**

	hartrees
Energy at 0K	-5217.886636
Energy at 298.15K	-5217.897016
HF Energy	-5217.886636
Nuclear repulsion energy	417.819354

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3290	2975	0.00
2	A_g	1622	1466	0.00
3	A_g	1437	1299	0.00
4	A_g	1138	1029	0.00
5	A_g	730	660	0.00
6	A_g	206	186	0.00
7	A_u	3377	3054	0.14
8	A_u	1224	1106	3.25
9	A_u	820	741	2.83
10	A_u	135	122	6.55
11	B_g	3355	3034	0.00
12	B_g	1407	1272	0.00
13	B_g	1050	949	0.00
14	B_u	3296	2980	10.76
15	B_u	1613	1459	9.13
16	B_u	1346	1217	99.85
17	B_u	638	577	106.59
18	B_u	192	173	7.79

Unscaled Zero Point Vibrational Energy (zpe) 13437.1 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 12149.8 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/6-31+G**

A	B	C
0.96045	0.01969	0.01944

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.574	0.000
C2	-0.490	-0.574	0.000
Br3	-0.490	2.264	0.000
Br4	0.490	-2.264	0.000
H5	1.106	0.583	0.883
H6	1.106	0.583	-0.883
H7	-1.106	-0.583	0.883
H8	-1.106	-0.583	-0.883

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5094	1.9536	2.8387	1.0769	1.0769	2.1598	2.1598
C2	1.5094		2.8387	1.9536	2.1598	2.1598	1.0769	1.0769
Br3	1.9536	2.8387		4.6337	2.4809	2.4809	3.0440	3.0440
Br4	2.8387	1.9536	4.6337		3.0440	3.0440	2.4809	2.4809
H5	1.0769	2.1598	2.4809	3.0440		1.7662	2.5003	3.0612
H6	1.0769	2.1598	2.4809	3.0440	1.7662		3.0612	2.5003
H7	2.1598	1.0769	3.0440	2.4809	2.5003	3.0612		1.7662
H8	2.1598	1.0769	3.0440	2.4809	3.0612	2.5003	1.7662

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	109.445	C1	C2	H7	112.169
C1	C2	H8	112.169	C2	C1	Br3	109.445
C2	C1	H5	112.169	C2	C1	H6	112.169
Br3	C1	H5	106.270	Br3	C1	H6	106.270
Br4	C2	H7	106.270	Br4	C2	H8	106.270
H5	C1	H6	110.174	H7	C2	H8	110.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.168
2	C	-0.168
3	Br	-0.210
4	Br	-0.210
5	H	0.189
6	H	0.189
7	H	0.189
8	H	0.189

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	-49.530	1.839	0.000
y	1.839	-58.287	0.000
z	0.000	0.000	-50.268

Traceless
	x	y	z
x	4.747	1.839	0.000
y	1.839	-8.388	0.000
z	0.000	0.000	3.640

Polar
3z²-r²	7.281
x²-y²	8.757
xy	1.839
xz	0.000
yz	0.000

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

	x	y	z
x	7.628	-1.883	0.000
y	-1.883	12.552	0.000
z	0.000	0.000	6.827

<r²> (average value of r²) Å²

<r²>	424.867
(<r²>)^1/2	20.612

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-5217.883064
Energy at 298.15K
HF Energy	-5217.883064
Nuclear repulsion energy	448.781079

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/6-31+G**

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	3020	0.00	91.48	0.75	0.86
2	A	3272	2959	22.05	189.90	0.04	0.08
3	A	1611	1457	0.09	5.73	0.69	0.82
4	A	1449	1310	36.01	5.19	0.22	0.36
5	A	1319	1193	1.85	9.58	0.72	0.84
6	A	1124	1016	0.16	3.28	0.69	0.82
7	A	991	896	9.50	6.92	0.27	0.42
8	A	592	535	16.76	29.92	0.08	0.14
9	A	257	232	1.61	1.64	0.18	0.31
10	A	79	72	0.43	1.01	0.70	0.82
11	B	3350	3029	0.76	20.83	0.75	0.86
12	B	3261	2949	3.68	39.19	0.75	0.86
13	B	1603	1449	11.65	12.68	0.75	0.86
14	B	1415	1280	105.87	2.72	0.75	0.86
15	B	1238	1120	3.07	2.48	0.75	0.86
16	B	944	854	18.17	1.16	0.75	0.86
17	B	627	567	30.60	17.15	0.75	0.86
18	B	393	356	8.82	2.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13433.0 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 12146.1 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/6-31+G**

A	B	C
0.26546	0.02968	0.02750

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

Geometric Data calculated at HF/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.328	0.681	1.145
C2	-0.328	-0.681	1.145
Br3	-0.328	1.832	-0.285
Br4	0.328	-1.832	-0.285
H5	0.085	1.197	2.063
H6	1.397	0.619	1.031
H7	-0.085	-1.197	2.063
H8	-1.397	-0.619	1.031

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5106	1.9493	2.8908	1.0801	1.0773	2.1297	2.1624
C2	1.5106		2.8908	1.9493	2.1297	2.1624	1.0801	1.0773
Br3	1.9493	2.8908		3.7218	2.4666	2.4854	3.8393	2.9799
Br4	2.8908	1.9493	3.7218		3.8393	2.9799	2.4666	2.4854
H5	1.0801	2.1297	2.4666	3.8393		1.7662	2.3992	2.5607
H6	1.0773	2.1624	2.4854	2.9799	1.7662		2.5607	3.0560
H7	2.1297	1.0801	3.8393	2.4666	2.3992	2.5607		1.7662
H8	2.1624	1.0773	2.9799	2.4854	2.5607	3.0560	1.7662

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	112.726	C1	C2	H7	109.455
C1	C2	H8	112.271	C2	C1	Br3	112.726
C2	C1	H5	109.455	C2	C1	H6	112.271
Br3	C1	H5	105.390	Br3	C1	H6	106.836
Br4	C2	H7	105.390	Br4	C2	H8	106.836
H5	C1	H6	109.907	H7	C2	H8	109.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.163
2	C	-0.163
3	Br	-0.201
4	Br	-0.201
5	H	0.175
6	H	0.189
7	H	0.175
8	H	0.189

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	3.053	3.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.910	1.279	0.000
y	1.279	-55.833	0.000
z	0.000	0.000	-45.552

Traceless
	x	y	z
x	0.783	1.279	0.000
y	1.279	-8.102	0.000
z	0.000	0.000	7.319

Polar
3z²-r²	14.638
x²-y²	5.923
xy	1.279
xz	0.000
yz	0.000

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

	x	y	z
x	7.191	-0.876	0.000
y	-0.876	9.964	0.000
z	0.000	0.000	8.703

<r²> (average value of r²) Å²

<r²>	320.351
(<r²>)^1/2	17.898

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

using model chemistry: HF/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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