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 wB97X-D/3-21G*

	hartrees
Energy at 0K	-5202.310149
Energy at 298.15K
HF Energy	-5202.310149
Nuclear repulsion energy	417.790382

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 wB97X-D/3-21G*

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_g	3152	2987	0.00	129.81	0.08	0.15
2	A_g	1542	1462	0.00	22.27	0.75	0.86
3	A_g	1341	1271	0.00	23.44	0.44	0.61
4	A_g	1049	994	0.00	10.98	0.72	0.83
5	A_g	722	685	0.00	66.06	0.29	0.45
6	A_g	199	189	0.00	3.80	0.32	0.49
7	A_u	3238	3069	0.09	0.00	0.00	0.00
8	A_u	1161	1101	3.45	0.00	0.00	0.00
9	A_u	787	746	8.61	0.00	0.26	0.41
10	A_u	106	101	3.98	0.00	0.00	0.00
11	B_g	3215	3047	0.00	89.12	0.75	0.86
12	B_g	1341	1271	0.00	11.21	0.75	0.86
13	B_g	968	917	0.00	9.00	0.75	0.86
14	B_u	3160	2995	4.00	0.00	0.00	0.00
15	B_u	1541	1460	16.97	0.00	0.00	0.00
16	B_u	1272	1206	36.23	0.00	0.00	0.00
17	B_u	654	620	53.77	0.00	0.00	0.00
18	B_u	188	178	6.16	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12818.0 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 12148.9 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 wB97X-D/3-21G*

A	B	C
0.93557	0.01978	0.01952

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.498	0.575	0.000
C2	-0.498	-0.575	0.000
Br3	-0.498	2.258	0.000
Br4	0.498	-2.258	0.000
H5	1.118	0.565	0.895
H6	1.118	0.565	-0.895
H7	-1.118	-0.565	0.895
H8	-1.118	-0.565	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5213	1.9552	2.8326	1.0887	1.0887	2.1709	2.1709
C2	1.5213		2.8326	1.9552	2.1709	2.1709	1.0887	1.0887
Br3	1.9552	2.8326		4.6237	2.5051	2.5051	3.0257	3.0257
Br4	2.8326	1.9552	4.6237		3.0257	3.0257	2.5051	2.5051
H5	1.0887	2.1709	2.5051	3.0257		1.7895	2.5059	3.0793
H6	1.0887	2.1709	2.5051	3.0257	1.7895		3.0793	2.5059
H7	2.1709	1.0887	3.0257	2.5051	2.5059	3.0793		1.7895
H8	2.1709	1.0887	3.0257	2.5051	3.0793	2.5059	1.7895

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	108.488	C1	C2	H7	111.487
C1	C2	H8	111.487	C2	C1	Br3	108.488
C2	C1	H5	111.487	C2	C1	H6	111.487
Br3	C1	H5	107.317	Br3	C1	H6	107.317
Br4	C2	H7	107.317	Br4	C2	H8	107.317
H5	C1	H6	110.543	H7	C2	H8	110.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.482
2	C	-0.482
3	Br	-0.069
4	Br	-0.069
5	H	0.276
6	H	0.276
7	H	0.276
8	H	0.276

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	-47.763	0.895	0.000
y	0.895	-54.179	0.000
z	0.000	0.000	-48.661

Traceless
	x	y	z
x	3.657	0.895	0.000
y	0.895	-5.966	0.000
z	0.000	0.000	2.309

Polar
3z²-r²	4.618
x²-y²	6.416
xy	0.895
xz	0.000
yz	0.000

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

	x	y	z
x	6.164	-1.913	0.000
y	-1.913	10.989	0.000
z	0.000	0.000	5.225

<r²> (average value of r²) Å²

<r²>	421.905
(<r²>)^1/2	20.540

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-5202.307323
Energy at 298.15K
HF Energy	-5202.307323
Nuclear repulsion energy	457.880156

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 wB97X-D/3-21G*

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	3199	3032	0.02	95.51	0.74	0.85
2	A	3139	2975	10.29	176.03	0.02	0.04
3	A	1527	1447	1.02	8.10	0.71	0.83
4	A	1359	1288	16.74	4.62	0.68	0.81
5	A	1235	1171	1.42	19.01	0.75	0.86
6	A	1031	978	1.51	2.93	0.75	0.86
7	A	940	891	9.96	7.53	0.51	0.68
8	A	602	571	6.46	17.34	0.09	0.17
9	A	228	217	0.98	0.89	0.35	0.52
10	A	81	77	0.17	0.87	0.73	0.84
11	B	3214	3046	0.45	30.49	0.75	0.86
12	B	3131	2968	1.46	48.53	0.75	0.86
13	B	1530	1450	21.23	21.38	0.75	0.86
14	B	1345	1275	33.98	0.57	0.75	0.86
15	B	1182	1121	2.49	7.03	0.75	0.86
16	B	872	826	21.12	1.05	0.75	0.86
17	B	638	605	7.77	9.99	0.75	0.86
18	B	369	349	5.34	2.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12810.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 12142.2 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 wB97X-D/3-21G*

A	B	C
0.24029	0.03276	0.02971

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.305	0.697	1.224
C2	-0.305	-0.697	1.224
Br3	-0.305	1.741	-0.304
Br4	0.305	-1.741	-0.304
H5	-0.007	1.239	2.118
H6	1.392	0.654	1.170
H7	0.007	-1.239	2.118
H8	-1.392	-0.654	1.170

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5215	1.9474	2.8766	1.0916	1.0893	2.1540	2.1690
C2	1.5215		2.8766	1.9474	2.1540	2.1690	1.0916	1.0893
Br3	1.9474	2.8766		3.5339	2.4912	2.4959	3.8528	3.0141
Br4	2.8766	1.9474	3.5339		3.8528	3.0141	2.4912	2.4959
H5	1.0916	2.1540	2.4912	3.8528		1.7886	2.4790	2.5301
H6	1.0893	2.1690	2.4959	3.0141	1.7886		2.5301	3.0751
H7	2.1540	1.0916	3.8528	2.4912	2.4790	2.5301		1.7886
H8	2.1690	1.0893	3.0141	2.4959	2.5301	3.0751	1.7886

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	111.456	C1	C2	H7	109.941
C1	C2	H8	111.278	C2	C1	Br3	111.456
C2	C1	H5	109.941	C2	C1	H6	111.278
Br3	C1	H5	106.706	Br3	C1	H6	107.139
Br4	C2	H7	106.706	Br4	C2	H8	107.139
H5	C1	H6	110.187	H7	C2	H8	110.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.486
2	C	-0.486
3	Br	-0.055
4	Br	-0.055
5	H	0.266
6	H	0.275
7	H	0.266
8	H	0.275

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	2.539	2.539
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.337	0.700	0.000
y	0.700	-52.274	0.000
z	0.000	0.000	-43.822

Traceless
	x	y	z
x	-0.289	0.700	0.000
y	0.700	-6.194	0.000
z	0.000	0.000	6.483

Polar
3z²-r²	12.967
x²-y²	3.937
xy	0.700
xz	0.000
yz	0.000

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

	x	y	z
x	5.538	-0.751	0.000
y	-0.751	8.082	0.000
z	0.000	0.000	7.614

<r²> (average value of r²) Å²

<r²>	299.499
(<r²>)^1/2	17.306

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

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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