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 B97D3/6-31G

	hartrees
Energy at 0K	-5224.324461
Energy at 298.15K
HF Energy	-5224.324461
Nuclear repulsion energy	407.103073

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 B97D3/6-31G

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	3099	3099	0.00	180.10	0.06	0.11
2	A_g	1502	1502	0.00	19.94	0.72	0.84
3	A_g	1265	1265	0.00	56.25	0.50	0.66
4	A_g	1075	1075	0.00	41.32	0.61	0.76
5	A_g	595	595	0.00	152.86	0.31	0.47
6	A_g	178	178	0.00	8.12	0.39	0.56
7	A_u	3202	3202	5.59	0.00	0.00	0.00
8	A_u	1082	1082	2.48	0.00	0.61	0.76
9	A_u	766	766	7.54	0.00	0.00	0.00
10	A_u	105	105	5.28	0.00	0.00	0.00
11	B_g	3177	3177	0.00	106.50	0.75	0.86
12	B_g	1289	1289	0.00	7.98	0.75	0.86
13	B_g	911	911	0.00	17.96	0.75	0.86
14	B_u	3107	3107	10.00	0.00	0.00	0.00
15	B_u	1496	1496	10.28	0.00	0.00	0.00
16	B_u	1207	1207	49.71	0.00	0.00	0.00
17	B_u	532	532	99.88	0.00	0.00	0.00
18	B_u	175	175	10.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12380.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12380.0 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 B97D3/6-31G

A	B	C
0.90934	0.01879	0.01854

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

Geometric Data calculated at B97D3/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.515	0.549	0.000
C2	-0.515	-0.549	0.000
Br3	-0.515	2.317	0.000
Br4	0.515	-2.317	0.000
H5	1.128	0.569	0.903
H6	1.128	0.569	-0.903
H7	-1.128	-0.569	0.903
H8	-1.128	-0.569	-0.903

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5047	2.0465	2.8654	1.0916	1.0916	2.1825	2.1825
C2	1.5047		2.8654	2.0465	2.1825	2.1825	1.0916	1.0916
Br3	2.0465	2.8654		4.7469	2.5632	2.5632	3.0854	3.0854
Br4	2.8654	2.0465	4.7469		3.0854	3.0854	2.5632	2.5632
H5	1.0916	2.1825	2.5632	3.0854		1.8061	2.5266	3.1057
H6	1.0916	2.1825	2.5632	3.0854	1.8061		3.1057	2.5266
H7	2.1825	1.0916	3.0854	2.5632	2.5266	3.1057		1.8061
H8	2.1825	1.0916	3.0854	2.5632	3.1057	2.5266	1.8061

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	106.590	C1	C2	H7	113.453
C1	C2	H8	113.453	C2	C1	Br3	106.590
C2	C1	H5	113.453	C2	C1	H6	113.453
Br3	C1	H5	105.450	Br3	C1	H6	105.450
Br4	C2	H7	105.450	Br4	C2	H8	105.450
H5	C1	H6	111.636	H7	C2	H8	111.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.444
2	C	-0.444
3	Br	-0.012
4	Br	-0.012
5	H	0.228
6	H	0.228
7	H	0.228
8	H	0.228

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	-48.237	1.942	0.000
y	1.942	-56.987	0.000
z	0.000	0.000	-48.871

Traceless
	x	y	z
x	4.692	1.942	0.000
y	1.942	-8.433	0.000
z	0.000	0.000	3.742

Polar
3z²-r²	7.483
x²-y²	8.750
xy	1.942
xz	0.000
yz	0.000

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

	x	y	z
x	5.430	-2.817	0.000
y	-2.817	12.764	0.000
z	0.000	0.000	3.921

<r²> (average value of r²) Å²

<r²>	442.852
(<r²>)^1/2	21.044

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31G

	hartrees
Energy at 0K	-5224.319878
Energy at 298.15K
HF Energy	-5224.319878
Nuclear repulsion energy	445.906118

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 B97D3/6-31G

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	3149	3149	0.28	118.49	0.75	0.86
2	A	3070	3070	18.21	273.23	0.01	0.02
3	A	1479	1479	0.71	9.03	0.64	0.78
4	A	1301	1301	22.93	6.64	0.63	0.78
5	A	1172	1172	2.21	36.18	0.73	0.85
6	A	1038	1038	2.72	5.61	0.55	0.71
7	A	891	891	9.10	20.18	0.56	0.72
8	A	503	503	12.98	19.34	0.11	0.20
9	A	226	226	1.50	2.30	0.44	0.61
10	A	74	74	0.22	2.06	0.74	0.85
11	B	3164	3164	5.62	35.92	0.75	0.86
12	B	3061	3061	3.40	82.06	0.75	0.86
13	B	1475	1475	13.36	23.41	0.75	0.86
14	B	1272	1272	58.34	2.56	0.75	0.86
15	B	1111	1111	2.19	12.09	0.75	0.86
16	B	835	835	24.20	0.94	0.75	0.86
17	B	538	538	18.34	13.77	0.75	0.86
18	B	344	344	11.38	5.95	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12350.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12350.5 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 B97D3/6-31G

A	B	C
0.22965	0.03094	0.02810

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

Geometric Data calculated at B97D3/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.682	1.257
C2	-0.321	-0.682	1.257
Br3	-0.321	1.792	-0.310
Br4	0.321	-1.792	-0.310
H5	0.027	1.256	2.144
H6	1.409	0.642	1.161
H7	-0.027	-1.256	2.144
H8	-1.409	-0.642	1.161

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5076	2.0253	2.9285	1.0961	1.0925	2.1588	2.1807
C2	1.5076		2.9285	2.0253	2.1588	2.1807	1.0961	1.0925
Br3	2.0253	2.9285		3.6411	2.5356	2.5458	3.9236	3.0448
Br4	2.9285	2.0253	3.6411		3.9236	3.0448	2.5356	2.5458
H5	1.0961	2.1588	2.5356	3.9236		1.8032	2.5116	2.5742
H6	1.0925	2.1807	2.5458	3.0448	1.8032		2.5742	3.0964
H7	2.1588	1.0961	3.9236	2.5356	2.5116	2.5742		1.8032
H8	2.1807	1.0925	3.0448	2.5458	2.5742	3.0964	1.8032

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	111.132	C1	C2	H7	111.032
C1	C2	H8	113.031	C2	C1	Br3	111.132
C2	C1	H5	111.032	C2	C1	H6	113.031
Br3	C1	H5	104.694	Br3	C1	H6	105.542
Br4	C2	H7	104.694	Br4	C2	H8	105.542
H5	C1	H6	110.960	H7	C2	H8	110.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.456
2	C	-0.456
3	Br	0.011
4	Br	0.011
5	H	0.218
6	H	0.228
7	H	0.218
8	H	0.228

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	3.059	3.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.599	1.112	0.000
y	1.112	-53.535	0.000
z	0.000	0.000	-44.233

Traceless
	x	y	z
x	0.285	1.112	0.000
y	1.112	-7.119	0.000
z	0.000	0.000	6.835

Polar
3z²-r²	13.669
x²-y²	4.936
xy	1.112
xz	0.000
yz	0.000

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

	x	y	z
x	4.515	-1.066	0.000
y	-1.066	7.808	0.000
z	0.000	0.000	7.499

<r²> (average value of r²) Å²

<r²>	314.837
(<r²>)^1/2	17.744

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

using model chemistry: B97D3/6-31G

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: B97D3/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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