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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-5227.155086
Energy at 298.15K
HF Energy	-5227.155086
Nuclear repulsion energy	418.253535

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 wB97X-D/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	3123	2987	0.00	157.27	0.03	0.05
2	A_g	1496	1431	0.00	6.32	0.71	0.83
3	A_g	1306	1249	0.00	46.11	0.28	0.44
4	A_g	1074	1027	0.00	7.41	0.74	0.85
5	A_g	701	670	0.00	84.35	0.24	0.38
6	A_g	195	186	0.00	4.61	0.20	0.34
7	A_u	3205	3066	0.03	0.00	0.00	0.00
8	A_u	1121	1072	2.28	0.00	0.00	0.00
9	A_u	763	730	3.48	0.00	0.24	0.39
10	A_u	102	97	4.35	0.00	0.00	0.00
11	B_g	3183	3045	0.00	67.64	0.75	0.86
12	B_g	1299	1243	0.00	2.13	0.75	0.86
13	B_g	957	916	0.00	0.83	0.75	0.86
14	B_u	3130	2995	5.79	0.00	0.00	0.00
15	B_u	1491	1426	8.83	0.00	0.00	0.00
16	B_u	1227	1174	49.83	0.00	0.00	0.00
17	B_u	627	599	63.53	0.00	0.00	0.00
18	B_u	185	177	5.95	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12592.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12045.7 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.95723	0.01976	0.01950

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.573	0.000
C2	-0.489	-0.573	0.000
Br3	-0.489	2.261	0.000
Br4	0.489	-2.261	0.000
H5	1.112	0.577	0.888
H6	1.112	0.577	-0.888
H7	-1.112	-0.577	0.888
H8	-1.112	-0.577	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5066	1.9510	2.8334	1.0846	1.0846	2.1619	2.1619
C2	1.5066		2.8334	1.9510	2.1619	2.1619	1.0846	1.0846
Br3	1.9510	2.8334		4.6260	2.4874	2.4874	3.0377	3.0377
Br4	2.8334	1.9510	4.6260		3.0377	3.0377	2.4874	2.4874
H5	1.0846	2.1619	2.4874	3.0377		1.7764	2.5049	3.0708
H6	1.0846	2.1619	2.4874	3.0377	1.7764		3.0708	2.5049
H7	2.1619	1.0846	3.0377	2.4874	2.5049	3.0708		1.7764
H8	2.1619	1.0846	3.0377	2.4874	3.0708	2.5049	1.7764

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	109.391	C1	C2	H7	112.060
C1	C2	H8	112.060	C2	C1	Br3	109.391
C2	C1	H5	112.060	C2	C1	H6	112.060
Br3	C1	H5	106.535	Br3	C1	H6	106.535
Br4	C2	H7	106.535	Br4	C2	H8	106.535
H5	C1	H6	109.958	H7	C2	H8	109.958

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	C	-0.401
3	Br	-0.112
4	Br	-0.112
5	H	0.257
6	H	0.257
7	H	0.257
8	H	0.257

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	-48.939	1.353	0.000
y	1.353	-55.745	0.000
z	0.000	0.000	-49.507

Traceless
	x	y	z
x	3.687	1.353	0.000
y	1.353	-6.522	0.000
z	0.000	0.000	2.835

Polar
3z²-r²	5.669
x²-y²	6.806
xy	1.353
xz	0.000
yz	0.000

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

	x	y	z
x	9.319	-1.571	0.000
y	-1.571	14.444	0.000
z	0.000	0.000	8.477

<r²> (average value of r²) Å²

<r²>	422.832
(<r²>)^1/2	20.563

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-5227.152087
Energy at 298.15K
HF Energy	-5227.152087
Nuclear repulsion energy	451.197142

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 wB97X-D/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	3169	3032	0.01	78.94	0.75	0.85
2	A	3111	2976	13.66	238.74	0.02	0.04
3	A	1476	1412	0.93	3.12	0.72	0.84
4	A	1323	1266	17.50	5.21	0.10	0.18
5	A	1210	1158	0.74	4.75	0.74	0.85
6	A	1047	1002	1.21	1.02	0.63	0.77
7	A	919	879	7.13	4.30	0.17	0.29
8	A	579	554	6.76	23.29	0.05	0.09
9	A	231	221	1.17	1.35	0.18	0.31
10	A	79	75	0.25	0.75	0.58	0.73
11	B	3181	3043	0.47	25.50	0.75	0.86
12	B	3103	2968	2.44	32.32	0.75	0.86
13	B	1472	1408	14.05	8.07	0.75	0.86
14	B	1294	1238	62.37	3.62	0.75	0.86
15	B	1139	1090	1.25	1.02	0.75	0.86
16	B	860	822	17.67	1.03	0.75	0.86
17	B	615	588	14.12	7.81	0.75	0.86
18	B	363	348	5.61	1.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12585.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12039.6 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.25797	0.03048	0.02804

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.687	1.170
C2	-0.309	-0.687	1.170
Br3	-0.309	1.809	-0.291
Br4	0.309	-1.809	-0.291
H5	0.029	1.208	2.083
H6	1.391	0.645	1.093
H7	-0.029	-1.208	2.083
H8	-1.391	-0.645	1.093

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5072	1.9436	2.8931	1.0873	1.0852	2.1308	2.1613
C2	1.5072		2.8931	1.9436	2.1308	2.1613	1.0873	1.0852
Br3	1.9436	2.8931		3.6713	2.4722	2.4825	3.8498	3.0189
Br4	2.8931	1.9436	3.6713		3.8498	3.0189	2.4722	2.4825
H5	1.0873	2.1308	2.4722	3.8498		1.7745	2.4173	2.5360
H6	1.0852	2.1613	2.4825	3.0189	1.7745		2.5360	3.0664
H7	2.1308	1.0873	3.8498	2.4722	2.4173	2.5360		1.7745
H8	2.1613	1.0852	3.0189	2.4825	2.5360	3.0664	1.7745

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	113.334	C1	C2	H7	109.358
C1	C2	H8	111.933	C2	C1	Br3	113.334
C2	C1	H5	109.358	C2	C1	H6	111.933
Br3	C1	H5	105.819	Br3	C1	H6	106.632
Br4	C2	H7	105.819	Br4	C2	H8	106.632
H5	C1	H6	109.530	H7	C2	H8	109.530

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.402
2	C	-0.402
3	Br	-0.081
4	Br	-0.081
5	H	0.231
6	H	0.252
7	H	0.231
8	H	0.252

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	2.599	2.599
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.318	0.955	0.000
y	0.955	-53.927	0.000
z	0.000	0.000	-45.103

Traceless
	x	y	z
x	0.197	0.955	0.000
y	0.955	-6.716	0.000
z	0.000	0.000	6.520

Polar
3z²-r²	13.040
x²-y²	4.609
xy	0.955
xz	0.000
yz	0.000

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

	x	y	z
x	8.738	-0.651	0.000
y	-0.651	11.892	0.000
z	0.000	0.000	10.165

<r²> (average value of r²) Å²

<r²>	314.638
(<r²>)^1/2	17.738

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

using model chemistry: wB97X-D/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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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