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/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5226.983835
Energy at 298.15K
HF Energy	-5226.983835
Nuclear repulsion energy	418.387585

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/6-311+G(3df,2p)

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	3115	3115	0.00	143.82	0.03	0.05
2	A_g	1497	1497	0.00	6.79	0.68	0.81
3	A_g	1307	1307	0.00	44.48	0.28	0.44
4	A_g	1074	1074	0.00	7.52	0.73	0.85
5	A_g	702	702	0.00	83.59	0.24	0.39
6	A_g	195	195	0.00	4.45	0.21	0.35
7	A_u	3199	3199	0.01	0.00	0.00	0.00
8	A_u	1121	1121	2.35	0.00	0.00	0.00
9	A_u	761	761	3.50	0.00	0.00	0.00
10	A_u	103	103	4.36	0.00	0.00	0.00
11	B_g	3176	3176	0.00	68.22	0.75	0.86
12	B_g	1298	1298	0.00	2.24	0.75	0.86
13	B_g	957	957	0.00	0.89	0.75	0.86
14	B_u	3122	3122	5.38	0.00	0.00	0.00
15	B_u	1491	1491	9.43	0.00	0.00	0.00
16	B_u	1228	1228	48.51	0.00	0.00	0.00
17	B_u	628	628	63.08	0.00	0.00	0.00
18	B_u	185	185	5.86	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12579.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12579.0 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/6-311+G(3df,2p)

A	B	C
0.95679	0.01977	0.01952

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.574	0.000
C2	-0.489	-0.574	0.000
Br3	-0.489	2.260	0.000
Br4	0.489	-2.260	0.000
H5	1.112	0.578	0.889
H6	1.112	0.578	-0.889
H7	-1.112	-0.578	0.889
H8	-1.112	-0.578	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5077	1.9494	2.8334	1.0852	1.0852	2.1631	2.1631
C2	1.5077		2.8334	1.9494	2.1631	2.1631	1.0852	1.0852
Br3	1.9494	2.8334		4.6243	2.4866	2.4866	3.0379	3.0379
Br4	2.8334	1.9494	4.6243		3.0379	3.0379	2.4866	2.4866
H5	1.0852	2.1631	2.4866	3.0379		1.7772	2.5063	3.0725
H6	1.0852	2.1631	2.4866	3.0379	1.7772		3.0725	2.5063
H7	2.1631	1.0852	3.0379	2.4866	2.5063	3.0725		1.7772
H8	2.1631	1.0852	3.0379	2.4866	3.0725	2.5063	1.7772

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	109.426	C1	C2	H7	112.043
C1	C2	H8	112.043	C2	C1	Br3	109.426
C2	C1	H5	112.043	C2	C1	H6	112.043
Br3	C1	H5	106.549	Br3	C1	H6	106.549
Br4	C2	H7	106.549	Br4	C2	H8	106.549
H5	C1	H6	109.934	H7	C2	H8	109.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.323
2	C	-0.323
3	Br	-0.094
4	Br	-0.094
5	H	0.209
6	H	0.209
7	H	0.209
8	H	0.209

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	-48.906	1.360	0.000
y	1.360	-55.735	0.000
z	0.000	0.000	-49.563

Traceless
	x	y	z
x	3.743	1.360	0.000
y	1.360	-6.500	0.000
z	0.000	0.000	2.758

Polar
3z²-r²	5.515
x²-y²	6.829
xy	1.360
xz	0.000
yz	0.000

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

	x	y	z
x	9.046	-1.639	0.000
y	-1.639	14.261	0.000
z	0.000	0.000	8.241

<r²> (average value of r²) Å²

<r²>	422.580
(<r²>)^1/2	20.557

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5226.980893
Energy at 298.15K
HF Energy	-5226.980893
Nuclear repulsion energy	451.325169

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/6-311+G(3df,2p)

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	3162	3162	0.01	78.41	0.75	0.85
2	A	3103	3103	13.27	220.02	0.02	0.04
3	A	1476	1476	1.13	3.35	0.69	0.82
4	A	1323	1323	17.30	4.73	0.12	0.22
5	A	1210	1210	0.68	4.91	0.73	0.85
6	A	1047	1047	1.20	1.18	0.61	0.76
7	A	919	919	7.29	4.37	0.16	0.28
8	A	580	580	6.59	22.44	0.05	0.09
9	A	232	232	1.21	1.31	0.19	0.31
10	A	79	79	0.26	0.76	0.60	0.75
11	B	3174	3174	0.38	25.00	0.75	0.86
12	B	3094	3094	2.31	32.22	0.75	0.86
13	B	1473	1473	14.60	8.36	0.75	0.86
14	B	1293	1293	60.97	3.57	0.75	0.86
15	B	1139	1139	1.23	1.09	0.75	0.86
16	B	859	859	17.73	0.96	0.75	0.86
17	B	616	616	14.01	8.01	0.75	0.86
18	B	364	364	5.53	1.75	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12571.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12571.7 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 wB97X-D/6-311+G(3df,2p)

A	B	C
0.25822	0.03049	0.02805

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

Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.688	1.169
C2	-0.309	-0.688	1.169
Br3	-0.309	1.809	-0.291
Br4	0.309	-1.809	-0.291
H5	0.028	1.208	2.083
H6	1.391	0.646	1.094
H7	-0.028	-1.208	2.083
H8	-1.391	-0.646	1.094

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5081	1.9421	2.8927	1.0880	1.0858	2.1317	2.1625
C2	1.5081		2.8927	1.9421	2.1317	2.1625	1.0880	1.0858
Br3	1.9421	2.8927		3.6704	2.4717	2.4821	3.8495	3.0198
Br4	2.8927	1.9421	3.6704		3.8495	3.0198	2.4717	2.4821
H5	1.0880	2.1317	2.4717	3.8495		1.7750	2.4176	2.5364
H6	1.0858	2.1625	2.4821	3.0198	1.7750		2.5364	3.0682
H7	2.1317	1.0880	3.8495	2.4717	2.4176	2.5364		1.7750
H8	2.1625	1.0858	3.0198	2.4821	2.5364	3.0682	1.7750

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	113.351	C1	C2	H7	109.325
C1	C2	H8	111.926	C2	C1	Br3	113.351
C2	C1	H5	109.325	C2	C1	H6	111.926
Br3	C1	H5	105.849	Br3	C1	H6	106.678
Br4	C2	H7	105.849	Br4	C2	H8	106.678
H5	C1	H6	109.477	H7	C2	H8	109.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.297
2	C	-0.297
3	Br	-0.092
4	Br	-0.092
5	H	0.191
6	H	0.199
7	H	0.191
8	H	0.199

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	2.594	2.594
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.326	0.972	0.000
y	0.972	-53.915	0.000
z	0.000	0.000	-45.134

Traceless
	x	y	z
x	0.198	0.972	0.000
y	0.972	-6.684	0.000
z	0.000	0.000	6.486

Polar
3z²-r²	12.972
x²-y²	4.588
xy	0.972
xz	0.000
yz	0.000

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

	x	y	z
x	8.523	-0.683	0.000
y	-0.683	11.679	0.000
z	0.000	0.000	9.974

<r²> (average value of r²) Å²

<r²>	314.513
(<r²>)^1/2	17.735

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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