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 B97D3/STO-3G

	hartrees
Energy at 0K	-5172.297970
Energy at 298.15K
HF Energy	-5172.297970
Nuclear repulsion energy	411.896499

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 B97D3/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_g	3254	3254	0.00	80.10	0.09	0.16
2	A_g	1605	1605	0.00	24.29	0.75	0.86
3	A_g	1398	1398	0.00	16.42	0.33	0.49
4	A_g	1068	1068	0.00	12.02	0.73	0.84
5	A_g	773	773	0.00	40.73	0.30	0.46
6	A_g	200	200	0.00	3.63	0.40	0.57
7	A_u	3385	3385	3.21	0.00	0.00	0.00
8	A_u	1194	1194	0.14	0.00	0.00	0.00
9	A_u	779	779	3.20	0.00	0.00	0.00
10	A_u	95	95	3.13	0.00	0.00	0.00
11	B_g	3368	3368	0.00	58.22	0.75	0.86
12	B_g	1366	1366	0.00	17.16	0.75	0.86
13	B_g	1000	1000	0.00	9.06	0.75	0.86
14	B_u	3263	3263	4.61	0.00	0.00	0.00
15	B_u	1616	1616	1.54	0.00	0.00	0.00
16	B_u	1303	1303	42.28	0.00	0.00	0.00
17	B_u	713	713	32.05	0.00	0.00	0.00
18	B_u	182	182	5.24	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13281.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13281.3 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 B97D3/STO-3G

A	B	C
0.92740	0.01911	0.01887

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

Geometric Data calculated at B97D3/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.607	0.000
C2	-0.491	-0.607	0.000
Br3	-0.491	2.299	0.000
Br4	0.491	-2.299	0.000
H5	1.140	0.574	0.901
H6	1.140	0.574	-0.901
H7	-1.140	-0.574	0.901
H8	-1.140	-0.574	-0.901

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5617	1.9565	2.9061	1.1107	1.1107	2.2063	2.2063
C2	1.5617		2.9061	1.9565	2.2063	2.2063	1.1107	1.1107
Br3	1.9565	2.9061		4.7019	2.5394	2.5394	3.0802	3.0802
Br4	2.9061	1.9565	4.7019		3.0802	3.0802	2.5394	2.5394
H5	1.1107	2.2063	2.5394	3.0802		1.8015	2.5532	3.1248
H6	1.1107	2.2063	2.5394	3.0802	1.8015		3.1248	2.5532
H7	2.2063	1.1107	3.0802	2.5394	2.5532	3.1248		1.8015
H8	2.2063	1.1107	3.0802	2.5394	3.1248	2.5532	1.8015

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	110.887	C1	C2	H7	110.150
C1	C2	H8	110.150	C2	C1	Br3	110.887
C2	C1	H5	110.150	C2	C1	H6	110.150
Br3	C1	H5	108.605	Br3	C1	H6	108.605
Br4	C2	H7	108.605	Br4	C2	H8	108.605
H5	C1	H6	108.380	H7	C2	H8	108.380

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	-0.169
3	Br	-0.024
4	Br	-0.024
5	H	0.097
6	H	0.097
7	H	0.097
8	H	0.097

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	-44.639	1.545	0.000
y	1.545	-51.181	0.000
z	0.000	0.000	-44.831

Traceless
	x	y	z
x	3.367	1.545	0.000
y	1.545	-6.446	0.000
z	0.000	0.000	3.079

Polar
3z²-r²	6.159
x²-y²	6.542
xy	1.545
xz	0.000
yz	0.000

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

	x	y	z
x	2.644	-1.812	0.000
y	-1.812	6.241	0.000
z	0.000	0.000	1.741

<r²> (average value of r²) Å²

<r²>	433.259
(<r²>)^1/2	20.815

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/STO-3G

	hartrees
Energy at 0K	-5172.296087
Energy at 298.15K
HF Energy	-5172.296087
Nuclear repulsion energy	447.194296

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 B97D3/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	3357	3357	0.38	58.73	0.74	0.85
2	A	3244	3244	2.03	97.67	0.03	0.05
3	A	1602	1602	0.48	7.85	0.71	0.83
4	A	1405	1405	13.64	8.24	0.61	0.76
5	A	1266	1266	0.03	17.79	0.75	0.85
6	A	1062	1062	1.15	3.33	0.75	0.86
7	A	974	974	4.59	6.00	0.58	0.73
8	A	638	638	3.31	12.94	0.11	0.20
9	A	217	217	0.70	1.26	0.43	0.60
10	A	77	77	0.32	1.07	0.74	0.85
11	B	3367	3367	2.36	21.26	0.75	0.86
12	B	3243	3243	1.68	21.93	0.75	0.86
13	B	1594	1594	1.99	22.47	0.75	0.86
14	B	1385	1385	56.15	1.20	0.75	0.86
15	B	1208	1208	0.33	7.19	0.75	0.86
16	B	899	899	8.11	0.90	0.75	0.86
17	B	683	683	5.00	9.15	0.75	0.86
18	B	371	371	3.86	3.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13295.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13295.1 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 B97D3/STO-3G

A	B	C
0.24407	0.03039	0.02778

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

Geometric Data calculated at B97D3/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.723	1.204
C2	-0.298	-0.723	1.204
Br3	-0.298	1.812	-0.302
Br4	0.298	-1.812	-0.302
H5	-0.013	1.230	2.145
H6	1.408	0.676	1.188
H7	0.013	-1.230	2.145
H8	-1.408	-0.676	1.188

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5652	1.9516	2.9488	1.1125	1.1109	2.1865	2.2071
C2	1.5652		2.9488	1.9516	2.1865	2.2071	1.1125	1.1109
Br3	1.9516	2.9488		3.6722	2.5309	2.5339	3.9157	3.1048
Br4	2.9488	1.9516	3.6722		3.9157	3.1048	2.5309	2.5339
H5	1.1125	2.1865	2.5309	3.9157		1.8006	2.4596	2.5483
H6	1.1109	2.2071	2.5339	3.1048	1.8006		2.5483	3.1241
H7	2.1865	1.1125	3.9157	2.5309	2.4596	2.5483		1.8006
H8	2.2071	1.1109	3.1048	2.5339	2.5483	3.1241	1.8006

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	113.510	C1	C2	H7	108.296
C1	C2	H8	109.967	C2	C1	Br3	113.510
C2	C1	H5	108.296	C2	C1	H6	109.967
Br3	C1	H5	108.240	Br3	C1	H6	108.528
Br4	C2	H7	108.240	Br4	C2	H8	108.528
H5	C1	H6	108.160	H7	C2	H8	108.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.171
2	C	-0.171
3	Br	-0.020
4	Br	-0.020
5	H	0.094
6	H	0.096
7	H	0.094
8	H	0.096

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	2.170	2.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.765	0.847	0.000
y	0.847	-48.542	0.000
z	0.000	0.000	-42.233

Traceless
	x	y	z
x	0.622	0.847	0.000
y	0.847	-5.043	0.000
z	0.000	0.000	4.421

Polar
3z²-r²	8.842
x²-y²	3.777
xy	0.847
xz	0.000
yz	0.000

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

	x	y	z
x	2.068	-0.701	0.000
y	-0.701	3.798	0.000
z	0.000	0.000	3.993

<r²> (average value of r²) Å²

<r²>	315.258
(<r²>)^1/2	17.756

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

using model chemistry: B97D3/STO-3G

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: B97D3/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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