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 PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-5226.175972
Energy at 298.15K
HF Energy	-5226.175972
Nuclear repulsion energy	415.080653

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 PBEPBE/aug-cc-pVTZ

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	3034	3014	0.00	174.39	0.02	0.04
2	A_g	1433	1423	0.00	5.43	0.75	0.86
3	A_g	1220	1212	0.00	52.65	0.29	0.45
4	A_g	1049	1042	0.00	10.35	0.69	0.82
5	A_g	635	631	0.00	130.82	0.26	0.41
6	A_g	182	181	0.00	4.58	0.20	0.33
7	A_u	3115	3095	0.00	0.00	0.00	0.00
8	A_u	1055	1048	2.41	0.00	0.00	0.00
9	A_u	735	730	3.77	0.00	0.00	0.00
10	A_u	98	98	3.97	0.00	0.00	0.00
11	B_g	3091	3071	0.00	74.02	0.75	0.86
12	B_g	1239	1231	0.00	1.54	0.75	0.86
13	B_g	907	901	0.00	0.76	0.75	0.86
14	B_u	3043	3023	3.72	0.00	0.00	0.00
15	B_u	1429	1419	6.99	0.00	0.00	0.00
16	B_u	1155	1147	42.56	0.00	0.00	0.00
17	B_u	573	570	75.54	0.00	0.00	0.00
18	B_u	170	169	7.32	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12081.7 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12003.2 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.93958	0.01950	0.01924

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.566	0.000
C2	-0.496	-0.566	0.000
Br3	-0.496	2.275	0.000
Br4	0.496	-2.275	0.000
H5	1.121	0.577	0.897
H6	1.121	0.577	-0.897
H7	-1.121	-0.577	0.897
H8	-1.121	-0.577	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5057	1.9761	2.8417	1.0935	1.0935	2.1740	2.1740
C2	1.5057		2.8417	1.9761	2.1740	2.1740	1.0935	1.0935
Br3	1.9761	2.8417		4.6576	2.5110	2.5110	3.0546	3.0546
Br4	2.8417	1.9761	4.6576		3.0546	3.0546	2.5110	2.5110
H5	1.0935	2.1740	2.5110	3.0546		1.7945	2.5213	3.0947
H6	1.0935	2.1740	2.5110	3.0546	1.7945		3.0947	2.5213
H7	2.1740	1.0935	3.0546	2.5110	2.5213	3.0947		1.7945
H8	2.1740	1.0935	3.0546	2.5110	3.0947	2.5213	1.7945

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	108.653	C1	C2	H7	112.565
C1	C2	H8	112.565	C2	C1	Br3	108.653
C2	C1	H5	112.565	C2	C1	H6	112.565
Br3	C1	H5	106.180	Br3	C1	H6	106.180
Br4	C2	H7	106.180	Br4	C2	H8	106.180
H5	C1	H6	110.278	H7	C2	H8	110.278

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.318
2	C	-0.318
3	Br	-0.104
4	Br	-0.104
5	H	0.211
6	H	0.211
7	H	0.211
8	H	0.211

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	-49.320	1.319	0.000
y	1.319	-55.943	0.000
z	0.000	0.000	-49.892

Traceless
	x	y	z
x	3.598	1.319	0.000
y	1.319	-6.337	0.000
z	0.000	0.000	2.739

Polar
3z²-r²	5.478
x²-y²	6.623
xy	1.319
xz	0.000
yz	0.000

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

	x	y	z
x	9.702	-1.680	0.000
y	-1.680	15.888	0.000
z	0.000	0.000	8.798

<r²> (average value of r²) Å²

<r²>	428.315
(<r²>)^1/2	20.696

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-5226.172396
Energy at 298.15K
HF Energy	-5226.172396
Nuclear repulsion energy	448.457660

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 PBEPBE/aug-cc-pVTZ

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	3071	3051	0.02	87.11	0.75	0.86
2	A	3013	2993	12.20	296.73	0.02	0.04
3	A	1407	1397	1.19	2.73	0.75	0.86
4	A	1254	1246	15.43	6.55	0.15	0.25
5	A	1144	1136	1.28	6.57	0.75	0.86
6	A	1009	1003	1.73	1.73	0.35	0.52
7	A	873	868	6.96	5.34	0.19	0.33
8	A	542	539	6.45	21.68	0.04	0.08
9	A	219	218	1.26	1.68	0.18	0.30
10	A	74	73	0.19	0.71	0.59	0.74
11	B	3085	3065	0.39	29.09	0.75	0.86
12	B	3005	2985	1.81	47.28	0.75	0.86
13	B	1403	1394	12.90	9.38	0.75	0.86
14	B	1221	1213	60.38	3.69	0.75	0.86
15	B	1080	1073	1.23	1.14	0.75	0.86
16	B	815	810	20.15	0.99	0.75	0.86
17	B	573	569	15.49	6.50	0.75	0.86
18	B	343	341	6.30	1.68	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12065.4 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 11987.0 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.25217	0.03025	0.02778

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.687	1.186
C2	-0.310	-0.687	1.186
Br3	-0.310	1.816	-0.295
Br4	0.310	-1.816	-0.295
H5	0.023	1.220	2.101
H6	1.401	0.651	1.107
H7	-0.023	-1.220	2.101
H8	-1.401	-0.651	1.107

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5072	1.9632	2.9085	1.0974	1.0943	2.1414	2.1732
C2	1.5072		2.9085	1.9632	2.1414	2.1732	1.0974	1.0943
Br3	1.9632	2.9085		3.6853	2.4912	2.5003	3.8788	3.0398
Br4	2.9085	1.9632	3.6853		3.8788	3.0398	2.4912	2.5003
H5	1.0974	2.1414	2.4912	3.8788		1.7922	2.4414	2.5528
H6	1.0943	2.1732	2.5003	3.0398	1.7922		2.5528	3.0892
H7	2.1414	1.0974	3.8788	2.4912	2.4414	2.5528		1.7922
H8	2.1732	1.0943	3.0398	2.5003	2.5528	3.0892	1.7922

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	113.225	C1	C2	H7	109.603
C1	C2	H8	112.338	C2	C1	Br3	113.225
C2	C1	H5	109.603	C2	C1	H6	112.338
Br3	C1	H5	105.451	Br3	C1	H6	106.220
Br4	C2	H7	105.451	Br4	C2	H8	106.220
H5	C1	H6	109.720	H7	C2	H8	109.720

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.315
2	C	-0.315
3	Br	-0.069
4	Br	-0.069
5	H	0.170
6	H	0.214
7	H	0.170
8	H	0.214

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	-49.702	0.930	0.000
y	0.930	-54.248	0.000
z	0.000	0.000	-45.491

Traceless
	x	y	z
x	0.168	0.930	0.000
y	0.930	-6.652	0.000
z	0.000	0.000	6.484

Polar
3z²-r²	12.968
x²-y²	4.546
xy	0.930
xz	0.000
yz	0.000

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

	x	y	z
x	9.083	-0.659	0.000
y	-0.659	12.710	0.000
z	0.000	0.000	10.629

<r²> (average value of r²) Å²

<r²>	317.604
(<r²>)^1/2	17.821

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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: PBEPBE/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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