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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5229.503031
Energy at 298.15K
HF Energy	-5229.503031
Nuclear repulsion energy	413.562198

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 B97D3/6-311+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	3055	3015	0.00	153.85	0.02	0.04
2	A_g	1460	1441	0.00	5.32	0.74	0.85
3	A_g	1242	1226	0.00	57.30	0.28	0.44
4	A_g	1043	1029	0.00	12.59	0.67	0.80
5	A_g	618	610	0.00	145.26	0.26	0.41
6	A_g	181	178	0.00	6.18	0.22	0.35
7	A_u	3141	3100	0.48	0.00	0.00	0.00
8	A_u	1073	1059	2.35	0.00	0.00	0.00
9	A_u	747	737	3.27	0.00	0.00	0.00
10	A_u	101	99	4.29	0.00	0.00	0.00
11	B_g	3116	3076	0.00	73.08	0.75	0.86
12	B_g	1257	1241	0.00	1.72	0.75	0.86
13	B_g	921	909	0.00	0.90	0.75	0.86
14	B_u	3064	3024	5.33	0.00	0.00	0.00
15	B_u	1455	1437	6.15	0.00	0.00	0.00
16	B_u	1178	1163	50.55	0.00	0.00	0.00
17	B_u	548	541	87.81	0.00	0.00	0.00
18	B_u	175	172	7.47	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12185.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 12027.5 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 B97D3/6-311+G(3df,2p)

A	B	C
0.93850	0.01934	0.01909

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.499	0.564	0.000
C2	-0.499	-0.564	0.000
Br3	-0.499	2.285	0.000
Br4	0.499	-2.285	0.000
H5	1.118	0.579	0.895
H6	1.118	0.579	-0.895
H7	-1.118	-0.579	0.895
H8	-1.118	-0.579	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5057	1.9886	2.8487	1.0884	1.0884	2.1725	2.1725
C2	1.5057		2.8487	1.9886	2.1725	2.1725	1.0884	1.0884
Br3	1.9886	2.8487		4.6767	2.5146	2.5146	3.0633	3.0633
Br4	2.8487	1.9886	4.6767		3.0633	3.0633	2.5146	2.5146
H5	1.0884	2.1725	2.5146	3.0633		1.7898	2.5176	3.0890
H6	1.0884	2.1725	2.5146	3.0633	1.7898		3.0890	2.5176
H7	2.1725	1.0884	3.0633	2.5146	2.5176	3.0890		1.7898
H8	2.1725	1.0884	3.0633	2.5146	3.0890	2.5176	1.7898

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	108.432	C1	C2	H7	112.767
C1	C2	H8	112.767	C2	C1	Br3	108.432
C2	C1	H5	112.767	C2	C1	H6	112.767
Br3	C1	H5	105.878	Br3	C1	H6	105.878
Br4	C2	H7	105.878	Br4	C2	H8	105.878
H5	C1	H6	110.617	H7	C2	H8	110.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.236
2	C	-0.236
3	Br	-0.116
4	Br	-0.116
5	H	0.176
6	H	0.176
7	H	0.176
8	H	0.176

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	-48.921	1.482	0.000
y	1.482	-56.056	0.000
z	0.000	0.000	-49.551

Traceless
	x	y	z
x	3.883	1.482	0.000
y	1.482	-6.820	0.000
z	0.000	0.000	2.937

Polar
3z²-r²	5.874
x²-y²	7.135
xy	1.482
xz	0.000
yz	0.000

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

	x	y	z
x	9.383	-1.792	0.000
y	-1.792	15.774	0.000
z	0.000	0.000	8.519

<r²> (average value of r²) Å²

<r²>	431.274
(<r²>)^1/2	20.767

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5229.499394
Energy at 298.15K
HF Energy	-5229.499394
Nuclear repulsion energy	446.500038

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 B97D3/6-311+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	3093	3053	0.01	83.88	0.74	0.85
2	A	3030	2991	16.53	269.16	0.02	0.04
3	A	1435	1416	0.76	2.92	0.74	0.85
4	A	1272	1256	17.20	6.60	0.15	0.26
5	A	1157	1142	1.32	6.55	0.75	0.86
6	A	1009	996	1.72	1.79	0.43	0.60
7	A	881	870	7.62	5.86	0.20	0.34
8	A	523	516	8.29	23.58	0.05	0.09
9	A	225	222	1.44	1.87	0.16	0.27
10	A	77	76	0.23	0.78	0.61	0.76
11	B	3108	3067	1.51	26.64	0.75	0.86
12	B	3021	2982	1.98	48.74	0.75	0.86
13	B	1431	1413	11.01	9.46	0.75	0.86
14	B	1239	1223	69.49	4.24	0.75	0.86
15	B	1094	1080	1.21	1.14	0.75	0.86
16	B	826	816	19.54	0.75	0.75	0.86
17	B	555	548	19.14	7.75	0.75	0.86
18	B	346	342	7.79	2.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12160.8 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 12002.7 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 B97D3/6-311+G(3df,2p)

A	B	C
0.25185	0.02988	0.02748

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.314	0.685	1.187
C2	-0.314	-0.685	1.187
Br3	-0.314	1.828	-0.295
Br4	0.314	-1.828	-0.295
H5	0.033	1.219	2.098
H6	1.399	0.647	1.098
H7	-0.033	-1.219	2.098
H8	-1.399	-0.647	1.098

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5078	1.9738	2.9174	1.0926	1.0892	2.1394	2.1722
C2	1.5078		2.9174	1.9738	2.1394	2.1722	1.0926	1.0892
Br3	1.9738	2.9174		3.7089	2.4933	2.5040	3.8843	3.0401
Br4	2.9174	1.9738	3.7089		3.8843	3.0401	2.4933	2.5040
H5	1.0926	2.1394	2.4933	3.8843		1.7869	2.4391	2.5558
H6	1.0892	2.1722	2.5040	3.0401	1.7869		2.5558	3.0829
H7	2.1394	1.0926	3.8843	2.4933	2.4391	2.5558		1.7869
H8	2.1722	1.0892	3.0401	2.5040	2.5558	3.0829	1.7869

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	113.166	C1	C2	H7	109.680
C1	C2	H8	112.532	C2	C1	Br3	113.166
C2	C1	H5	109.680	C2	C1	H6	112.532
Br3	C1	H5	105.143	Br3	C1	H6	106.035
Br4	C2	H7	105.143	Br4	C2	H8	106.035
H5	C1	H6	109.973	H7	C2	H8	109.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	C	-0.208
3	Br	-0.116
4	Br	-0.116
5	H	0.159
6	H	0.165
7	H	0.159
8	H	0.165

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	2.621	2.621
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.312	1.030	0.000
y	1.030	-54.169	0.000
z	0.000	0.000	-45.104

Traceless
	x	y	z
x	0.324	1.030	0.000
y	1.030	-6.961	0.000
z	0.000	0.000	6.637

Polar
3z²-r²	13.274
x²-y²	4.857
xy	1.030
xz	0.000
yz	0.000

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

	x	y	z
x	8.818	-0.712	0.000
y	-0.712	12.430	0.000
z	0.000	0.000	10.365

<r²> (average value of r²) Å²

<r²>	320.419
(<r²>)^1/2	17.900

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

using model chemistry: B97D3/6-311+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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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