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 B3PW91/cc-pVTZ-PP

	hartrees
Energy at 0K	-912.588429
Energy at 298.15K
HF Energy	-912.588429
Nuclear repulsion energy	278.668858

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 B3PW91/cc-pVTZ-PP

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	3110	3110	0.00	159.44	0.03	0.07
2	A_g	1482	1482	0.00	7.99	0.75	0.86
3	A_g	1272	1272	0.00	39.28	0.44	0.61
4	A_g	1077	1077	0.00	12.61	0.68	0.81
5	A_g	669	669	0.00	97.36	0.27	0.42
6	A_g	188	188	0.00	4.31	0.27	0.42
7	A_u	3194	3194	0.11	0.00	0.00	0.00
8	A_u	1095	1095	3.17	0.00	0.00	0.00
9	A_u	757	757	4.44	0.00	0.00	0.00
10	A_u	101	101	4.06	0.00	0.00	0.00
11	B_g	3170	3170	0.00	78.44	0.75	0.86
12	B_g	1281	1281	0.00	2.23	0.75	0.86
13	B_g	939	939	0.00	3.36	0.75	0.86
14	B_u	3119	3119	5.06	0.00	0.00	0.00
15	B_u	1477	1477	8.02	0.00	0.00	0.00
16	B_u	1200	1200	49.55	0.00	0.00	0.00
17	B_u	601	601	70.06	0.00	0.00	0.00
18	B_u	175	175	6.62	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12452.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12452.9 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 B3PW91/cc-pVTZ-PP

A	B	C
0.95352	0.01970	0.01945

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

Geometric Data calculated at B3PW91/cc-pVTZ-PP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.567	0.000
C2	-0.492	-0.567	0.000
Br3	-0.492	2.264	0.000
Br4	0.492	-2.264	0.000
H5	1.113	0.577	0.890
H6	1.113	0.577	-0.890
H7	-1.113	-0.577	0.890
H8	-1.113	-0.577	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5008	1.9611	2.8309	1.0858	1.0858	2.1624	2.1624
C2	1.5008		2.8309	1.9611	2.1624	2.1624	1.0858	1.0858
Br3	1.9611	2.8309		4.6332	2.4926	2.4926	3.0412	3.0412
Br4	2.8309	1.9611	4.6332		3.0412	3.0412	2.4926	2.4926
H5	1.0858	2.1624	2.4926	3.0412		1.7804	2.5075	3.0753
H6	1.0858	2.1624	2.4926	3.0412	1.7804		3.0753	2.5075
H7	2.1624	1.0858	3.0412	2.4926	2.5075	3.0753		1.7804
H8	2.1624	1.0858	3.0412	2.4926	3.0753	2.5075	1.7804

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	108.994	C1	C2	H7	112.448
C1	C2	H8	112.448	C2	C1	Br3	108.994
C2	C1	H5	112.448	C2	C1	H6	112.448
Br3	C1	H5	106.207	Br3	C1	H6	106.207
Br4	C2	H7	106.207	Br4	C2	H8	106.207
H5	C1	H6	110.144	H7	C2	H8	110.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ-PP Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	C	-0.187
3	Br	-0.100
4	Br	-0.100
5	H	0.143
6	H	0.143
7	H	0.143
8	H	0.143

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	-48.088	1.230	0.000
y	1.230	-54.665	0.000
z	0.000	0.000	-48.696

Traceless
	x	y	z
x	3.592	1.230	0.000
y	1.230	-6.272	0.000
z	0.000	0.000	2.681

Polar
3z²-r²	5.361
x²-y²	6.576
xy	1.230
xz	0.000
yz	0.000

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

	x	y	z
x	7.925	-1.847	0.000
y	-1.847	13.856	0.000
z	0.000	0.000	6.873

<r²> (average value of r²) Å²

<r²>	316.082
(<r²>)^1/2	17.779

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ-PP

	hartrees
Energy at 0K	-912.584722
Energy at 298.15K
HF Energy	-912.584722
Nuclear repulsion energy	295.084699

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 B3PW91/cc-pVTZ-PP

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	3150	3150	0.00	89.00	0.75	0.86
2	A	3090	3090	13.49	249.81	0.02	0.03
3	A	1458	1458	0.89	3.07	0.75	0.86
4	A	1301	1301	18.75	3.37	0.38	0.55
5	A	1186	1186	1.57	9.06	0.75	0.86
6	A	1040	1040	1.26	2.03	0.54	0.70
7	A	904	904	7.96	5.89	0.35	0.51
8	A	564	564	6.90	18.73	0.06	0.11
9	A	225	225	1.15	1.55	0.33	0.49
10	A	76	76	0.21	1.02	0.69	0.82
11	B	3164	3164	0.73	26.52	0.75	0.86
12	B	3082	3082	1.97	48.32	0.75	0.86
13	B	1454	1454	12.90	10.48	0.75	0.86
14	B	1269	1269	63.06	3.41	0.75	0.86
15	B	1117	1117	1.89	3.01	0.75	0.86
16	B	844	844	19.72	1.10	0.75	0.86
17	B	596	596	14.84	8.56	0.75	0.86
18	B	353	353	5.69	2.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12436.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12436.3 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 B3PW91/cc-pVTZ-PP

A	B	C
0.25605	0.03052	0.02806

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

Geometric Data calculated at B3PW91/cc-pVTZ-PP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.685	1.176
C2	-0.309	-0.685	1.176
Br3	-0.309	1.808	-0.293
Br4	0.309	-1.808	-0.293
H5	0.028	1.214	2.086
H6	1.392	0.646	1.097
H7	-0.028	-1.214	2.086
H8	-1.392	-0.646	1.097

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5025	1.9498	2.8930	1.0895	1.0865	2.1319	2.1617
C2	1.5025		2.8930	1.9498	2.1319	2.1617	1.0895	1.0865
Br3	1.9498	2.8930		3.6684	2.4748	2.4850	3.8557	3.0210
Br4	2.8930	1.9498	3.6684		3.8557	3.0210	2.4748	2.4850
H5	1.0895	2.1319	2.4748	3.8557		1.7782	2.4278	2.5407
H6	1.0865	2.1617	2.4850	3.0210	1.7782		2.5407	3.0700
H7	2.1319	1.0895	3.8557	2.4748	2.4278	2.5407		1.7782
H8	2.1617	1.0865	3.0210	2.4850	2.5407	3.0700	1.7782

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	113.226	C1	C2	H7	109.640
C1	C2	H8	112.228	C2	C1	Br3	113.226
C2	C1	H5	109.640	C2	C1	H6	112.228
Br3	C1	H5	105.511	Br3	C1	H6	106.353
Br4	C2	H7	105.511	Br4	C2	H8	106.353
H5	C1	H6	109.605	H7	C2	H8	109.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ-PP Charges (e)

Number	Element	Mulliken
1	C	-0.192
2	C	-0.192
3	Br	-0.082
4	Br	-0.082
5	H	0.134
6	H	0.141
7	H	0.134
8	H	0.141

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	2.531	2.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.460	0.852	0.000
y	0.852	-52.848	0.000
z	0.000	0.000	-44.365

Traceless
	x	y	z
x	0.147	0.852	0.000
y	0.852	-6.436	0.000
z	0.000	0.000	6.289

Polar
3z²-r²	12.578
x²-y²	4.389
xy	0.852
xz	0.000
yz	0.000

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

	x	y	z
x	7.254	-0.729	0.000
y	-0.729	10.692	0.000
z	0.000	0.000	9.150

<r²> (average value of r²) Å²

<r²>	244.960
(<r²>)^1/2	15.651

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

using model chemistry: B3PW91/cc-pVTZ-PP

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: B3PW91/cc-pVTZ-PP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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