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 B1B95/TZVP

	hartrees
Energy at 0K	-5227.612505
Energy at 298.15K
HF Energy	-5227.612505
Nuclear repulsion energy	418.616073

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 B1B95/TZVP

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	3140	3005	0.00	173.38	0.05	0.10
2	A_g	1491	1427	0.00	10.91	0.75	0.85
3	A_g	1294	1239	0.00	39.85	0.48	0.65
4	A_g	1088	1041	0.00	15.84	0.67	0.80
5	A_g	676	647	0.00	99.09	0.30	0.46
6	A_g	190	182	0.00	4.07	0.37	0.54
7	A_u	3227	3088	0.08	0.00	0.00	0.00
8	A_u	1111	1063	3.94	0.00	0.00	0.00
9	A_u	763	730	3.82	0.00	0.00	0.00
10	A_u	103	99	4.45	0.00	0.00	0.00
11	B_g	3204	3066	0.00	91.69	0.75	0.86
12	B_g	1292	1236	0.00	5.16	0.75	0.86
13	B_g	949	908	0.00	4.50	0.75	0.86
14	B_u	3149	3013	5.37	0.00	0.00	0.00
15	B_u	1485	1421	7.84	0.00	0.00	0.00
16	B_u	1220	1167	61.69	0.00	0.00	0.00
17	B_u	609	582	73.88	0.00	0.00	0.00
18	B_u	175	167	7.62	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12582.1 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 12039.8 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 B1B95/TZVP

A	B	C
0.95556	0.01982	0.01956

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.566	0.000
C2	-0.492	-0.566	0.000
Br3	-0.492	2.257	0.000
Br4	0.492	-2.257	0.000
H5	1.112	0.571	0.888
H6	1.112	0.571	-0.888
H7	-1.112	-0.571	0.888
H8	-1.112	-0.571	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4987	1.9561	2.8223	1.0834	1.0834	2.1565	2.1565
C2	1.4987		2.8223	1.9561	2.1565	2.1565	1.0834	1.0834
Br3	1.9561	2.8223		4.6192	2.4903	2.4903	3.0279	3.0279
Br4	2.8223	1.9561	4.6192		3.0279	3.0279	2.4903	2.4903
H5	1.0834	2.1565	2.4903	3.0279		1.7768	2.4991	3.0664
H6	1.0834	2.1565	2.4903	3.0279	1.7768		3.0664	2.4991
H7	2.1565	1.0834	3.0279	2.4903	2.4991	3.0664		1.7768
H8	2.1565	1.0834	3.0279	2.4903	3.0664	2.4991	1.7768

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	108.837	C1	C2	H7	112.273
C1	C2	H8	112.273	C2	C1	Br3	108.837
C2	C1	H5	112.273	C2	C1	H6	112.273
Br3	C1	H5	106.472	Br3	C1	H6	106.472
Br4	C2	H7	106.472	Br4	C2	H8	106.472
H5	C1	H6	110.169	H7	C2	H8	110.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.217
2	C	-0.217
3	Br	-0.130
4	Br	-0.130
5	H	0.173
6	H	0.173
7	H	0.173
8	H	0.173

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	-48.723	1.271	0.000
y	1.271	-55.743	0.000
z	0.000	0.000	-49.389

Traceless
	x	y	z
x	3.843	1.271	0.000
y	1.271	-6.687	0.000
z	0.000	0.000	2.844

Polar
3z²-r²	5.687
x²-y²	7.020
xy	1.271
xz	0.000
yz	0.000

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

	x	y	z
x	7.198	-2.124	0.000
y	-2.124	13.176	0.000
z	0.000	0.000	6.037

<r²> (average value of r²) Å²

<r²>	421.564
(<r²>)^1/2	20.532

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-5227.608952
Energy at 298.15K
HF Energy	-5227.608952
Nuclear repulsion energy	453.689827

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 B1B95/TZVP

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	3184	3047	0.00	101.85	0.75	0.86
2	A	3121	2986	13.86	262.13	0.02	0.03
3	A	1468	1405	1.23	4.56	0.72	0.84
4	A	1319	1262	22.30	5.59	0.61	0.76
5	A	1201	1149	1.99	13.21	0.75	0.86
6	A	1050	1005	0.65	2.85	0.59	0.74
7	A	915	876	7.40	5.89	0.34	0.51
8	A	570	545	8.90	16.29	0.09	0.17
9	A	227	217	1.06	1.53	0.53	0.69
10	A	76	73	0.21	1.40	0.71	0.83
11	B	3197	3060	0.71	30.09	0.75	0.86
12	B	3113	2979	1.98	51.51	0.75	0.86
13	B	1461	1398	12.68	14.18	0.75	0.86
14	B	1287	1232	70.19	1.68	0.75	0.86
15	B	1130	1081	2.81	4.38	0.75	0.86
16	B	849	813	20.68	1.66	0.75	0.86
17	B	601	575	14.50	11.93	0.75	0.86
18	B	355	340	6.70	2.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12562.9 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 12021.4 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 B1B95/TZVP

A	B	C
0.25323	0.03120	0.02858

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

Geometric Data calculated at B1B95/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.684	1.185
C2	-0.307	-0.684	1.185
Br3	-0.307	1.788	-0.295
Br4	0.307	-1.788	-0.295
H5	0.019	1.214	2.089
H6	1.388	0.645	1.113
H7	-0.019	-1.214	2.089
H8	-1.388	-0.645	1.113

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4994	1.9454	2.8808	1.0869	1.0842	2.1276	2.1551
C2	1.4994		2.8808	1.9454	2.1276	2.1551	1.0869	1.0842
Br3	1.9454	2.8808		3.6273	2.4734	2.4817	3.8441	3.0116
Br4	2.8808	1.9454	3.6273		3.8441	3.0116	2.4734	2.4817
H5	1.0869	2.1276	2.4734	3.8441		1.7751	2.4290	2.5277
H6	1.0842	2.1551	2.4817	3.0116	1.7751		2.5277	3.0611
H7	2.1276	1.0869	3.8441	2.4734	2.4290	2.5277		1.7751
H8	2.1551	1.0842	3.0116	2.4817	2.5277	3.0611	1.7751

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	112.858	C1	C2	H7	109.676
C1	C2	H8	112.056	C2	C1	Br3	112.858
C2	C1	H5	109.676	C2	C1	H6	112.056
Br3	C1	H5	105.804	Br3	C1	H6	106.514
Br4	C2	H7	105.804	Br4	C2	H8	106.514
H5	C1	H6	109.693	H7	C2	H8	109.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.222
2	C	-0.222
3	Br	-0.111
4	Br	-0.111
5	H	0.159
6	H	0.174
7	H	0.159
8	H	0.174

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	2.697	2.697
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.149	0.882	0.000
y	0.882	-53.725	0.000
z	0.000	0.000	-44.778

Traceless
	x	y	z
x	0.103	0.882	0.000
y	0.882	-6.762	0.000
z	0.000	0.000	6.659

Polar
3z²-r²	13.318
x²-y²	4.576
xy	0.882
xz	0.000
yz	0.000

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

	x	y	z
x	6.470	-0.819	0.000
y	-0.819	9.754	0.000
z	0.000	0.000	8.745

<r²> (average value of r²) Å²

<r²>	309.518
(<r²>)^1/2	17.593

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

using model chemistry: B1B95/TZVP

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: B1B95/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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