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/aug-cc-pVDZ

	hartrees
Energy at 0K	-5226.891723
Energy at 298.15K
HF Energy	-5226.891723
Nuclear repulsion energy	416.323526

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/aug-cc-pVDZ

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	3117	3006	0.00	161.77	0.02	0.04
2	A_g	1457	1406	0.00	5.16	0.75	0.86
3	A_g	1264	1219	0.00	47.10	0.31	0.48
4	A_g	1082	1044	0.00	8.89	0.73	0.85
5	A_g	668	644	0.00	104.80	0.25	0.40
6	A_g	190	184	0.00	4.77	0.22	0.36
7	A_u	3209	3096	0.00	0.00	0.00	0.00
8	A_u	1090	1051	2.36	0.00	0.00	0.00
9	A_u	750	723	3.49	0.00	0.00	0.00
10	A_u	102	98	4.48	0.00	0.00	0.00
11	B_g	3187	3074	0.00	71.81	0.75	0.86
12	B_g	1268	1223	0.00	1.82	0.75	0.86
13	B_g	938	904	0.00	0.96	0.75	0.86
14	B_u	3125	3014	4.62	0.00	0.02	0.04
15	B_u	1447	1396	8.12	0.00	0.00	0.00
16	B_u	1185	1143	47.82	0.00	0.35	0.51
17	B_u	599	578	76.05	0.00	0.25	0.41
18	B_u	179	172	6.99	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12427.6 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 11987.7 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 B3PW91/aug-cc-pVDZ

A	B	C
0.94308	0.01961	0.01936

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.569	0.000
C2	-0.494	-0.569	0.000
Br3	-0.494	2.269	0.000
Br4	0.494	-2.269	0.000
H5	1.118	0.576	0.898
H6	1.118	0.576	-0.898
H7	-1.118	-0.576	0.898
H8	-1.118	-0.576	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5077	1.9657	2.8380	1.0935	1.0935	2.1719	2.1719
C2	1.5077		2.8380	1.9657	2.1719	2.1719	1.0935	1.0935
Br3	1.9657	2.8380		4.6437	2.5038	2.5038	3.0478	3.0478
Br4	2.8380	1.9657	4.6437		3.0478	3.0478	2.5038	2.5038
H5	1.0935	2.1719	2.5038	3.0478		1.7962	2.5152	3.0907
H6	1.0935	2.1719	2.5038	3.0478	1.7962		3.0907	2.5152
H7	2.1719	1.0935	3.0478	2.5038	2.5152	3.0907		1.7962
H8	2.1719	1.0935	3.0478	2.5038	3.0907	2.5152	1.7962

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	108.872	C1	C2	H7	112.249
C1	C2	H8	112.249	C2	C1	Br3	108.872
C2	C1	H5	112.249	C2	C1	H6	112.249
Br3	C1	H5	106.336	Br3	C1	H6	106.336
Br4	C2	H7	106.336	Br4	C2	H8	106.336
H5	C1	H6	110.436	H7	C2	H8	110.436

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.061
2	C	0.061
3	Br	0.187
4	Br	0.187
5	H	-0.124
6	H	-0.124
7	H	-0.124
8	H	-0.124

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	-48.934	1.429	0.000
y	1.429	-56.022	0.000
z	0.000	0.000	-49.558

Traceless
	x	y	z
x	3.856	1.429	0.000
y	1.429	-6.776	0.000
z	0.000	0.000	2.920

Polar
3z²-r²	5.840
x²-y²	7.088
xy	1.429
xz	0.000
yz	0.000

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

	x	y	z
x	9.050	-1.718	0.000
y	-1.718	14.786	0.000
z	0.000	0.000	8.140

<r²> (average value of r²) Å²

<r²>	425.903
(<r²>)^1/2	20.637

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-5226.888038
Energy at 298.15K
HF Energy	-5226.888038
Nuclear repulsion energy	450.137258

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/aug-cc-pVDZ

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	3166	3054	0.00	83.66	0.75	0.86
2	A	3096	2987	13.77	261.68	0.02	0.04
3	A	1432	1382	1.21	2.62	0.75	0.86
4	A	1291	1245	18.05	4.94	0.16	0.28
5	A	1184	1142	0.97	5.65	0.74	0.85
6	A	1045	1008	1.31	1.32	0.54	0.70
7	A	901	869	6.98	4.53	0.19	0.32
8	A	562	542	7.75	22.27	0.05	0.09
9	A	227	219	1.28	1.39	0.21	0.35
10	A	76	74	0.24	0.80	0.62	0.77
11	B	3178	3066	0.39	28.46	0.75	0.86
12	B	3089	2980	2.12	39.60	0.75	0.86
13	B	1424	1374	13.72	8.82	0.75	0.86
14	B	1254	1210	61.88	3.76	0.75	0.86
15	B	1109	1070	1.39	1.12	0.75	0.86
16	B	837	808	19.10	1.04	0.75	0.86
17	B	594	573	15.97	7.76	0.75	0.86
18	B	357	345	6.66	1.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12411.5 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 11972.1 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 B3PW91/aug-cc-pVDZ

A	B	C
0.25352	0.03051	0.02802

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.687	1.182
C2	-0.310	-0.687	1.182
Br3	-0.310	1.808	-0.294
Br4	0.310	-1.808	-0.294
H5	0.022	1.217	2.098
H6	1.401	0.647	1.105
H7	-0.022	-1.217	2.098
H8	-1.401	-0.647	1.105

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5079	1.9542	2.8988	1.0971	1.0943	2.1389	2.1713
C2	1.5079		2.8988	1.9542	2.1389	2.1713	1.0971	1.0943
Br3	1.9542	2.8988		3.6690	2.4864	2.4969	3.8671	3.0288
Br4	2.8988	1.9542	3.6690		3.8671	3.0288	2.4864	2.4969
H5	1.0971	2.1389	2.4864	3.8671		1.7926	2.4339	2.5465
H6	1.0943	2.1713	2.4969	3.0288	1.7926		2.5465	3.0865
H7	2.1389	1.0971	3.8671	2.4864	2.4339	2.5465		1.7926
H8	2.1713	1.0943	3.0288	2.4969	2.5465	3.0865	1.7926

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	113.082	C1	C2	H7	109.377
C1	C2	H8	112.134	C2	C1	Br3	113.082
C2	C1	H5	109.377	C2	C1	H6	112.134
Br3	C1	H5	105.688	Br3	C1	H6	106.545
Br4	C2	H7	105.688	Br4	C2	H8	106.545
H5	C1	H6	109.773	H7	C2	H8	109.773

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.007
2	C	-0.007
3	Br	0.218
4	Br	0.218
5	H	-0.096
6	H	-0.115
7	H	-0.096
8	H	-0.115

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	2.667	2.667
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.315	1.006	0.000
y	1.006	-54.135	0.000
z	0.000	0.000	-45.017

Traceless
	x	y	z
x	0.261	1.006	0.000
y	1.006	-6.969	0.000
z	0.000	0.000	6.708

Polar
3z²-r²	13.416
x²-y²	4.820
xy	1.006
xz	0.000
yz	0.000

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

	x	y	z
x	8.441	-0.698	0.000
y	-0.698	11.838	0.000
z	0.000	0.000	10.061

<r²> (average value of r²) Å²

<r²>	315.083
(<r²>)^1/2	17.751

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

using model chemistry: B3PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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