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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-5227.119613
Energy at 298.15K
HF Energy	-5227.119613
Nuclear repulsion energy	414.417219

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 B3LYP/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	3108	3007	0.00	158.42	0.02	0.05
2	A_g	1491	1442	0.00	5.57	0.74	0.85
3	A_g	1277	1236	0.00	58.99	0.28	0.44
4	A_g	1062	1027	0.00	11.64	0.69	0.81
5	A_g	650	629	0.00	119.62	0.25	0.40
6	A_g	185	179	0.00	6.05	0.21	0.35
7	A_u	3188	3085	0.00	0.00	0.00	0.00
8	A_u	1099	1063	2.15	0.00	0.00	0.00
9	A_u	760	736	3.42	0.00	0.00	0.00
10	A_u	100	96	4.39	0.00	0.00	0.00
11	B_g	3165	3062	0.00	69.14	0.75	0.86
12	B_g	1287	1245	0.00	1.69	0.75	0.86
13	B_g	943	912	0.00	0.84	0.75	0.86
14	B_u	3117	3015	4.31	0.00	0.00	0.00
15	B_u	1487	1438	7.09	0.00	0.00	0.00
16	B_u	1209	1170	53.70	0.00	0.00	0.00
17	B_u	575	557	79.13	0.00	0.00	0.00
18	B_u	177	172	6.83	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12439.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12035.1 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 B3LYP/aug-cc-pVTZ

A	B	C
0.95093	0.01939	0.01914

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.567	0.000
C2	-0.494	-0.567	0.000
Br3	-0.494	2.283	0.000
Br4	0.494	-2.283	0.000
H5	1.113	0.580	0.890
H6	1.113	0.580	-0.890
H7	-1.113	-0.580	0.890
H8	-1.113	-0.580	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5037	1.9798	2.8499	1.0838	1.0838	2.1650	2.1650
C2	1.5037		2.8499	1.9798	2.1650	2.1650	1.0838	1.0838
Br3	1.9798	2.8499		4.6713	2.5045	2.5045	3.0609	3.0609
Br4	2.8499	1.9798	4.6713		3.0609	3.0609	2.5045	2.5045
H5	1.0838	2.1650	2.5045	3.0609		1.7792	2.5094	3.0761
H6	1.0838	2.1650	2.5045	3.0609	1.7792		3.0761	2.5094
H7	2.1650	1.0838	3.0609	2.5045	2.5094	3.0761		1.7792
H8	2.1650	1.0838	3.0609	2.5045	3.0761	2.5094	1.7792

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	109.026	C1	C2	H7	112.580
C1	C2	H8	112.580	C2	C1	Br3	109.026
C2	C1	H5	112.580	C2	C1	H6	112.580
Br3	C1	H5	105.938	Br3	C1	H6	105.938
Br4	C2	H7	105.938	Br4	C2	H8	105.938
H5	C1	H6	110.333	H7	C2	H8	110.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	C	-0.340
3	Br	-0.094
4	Br	-0.094
5	H	0.217
6	H	0.217
7	H	0.217
8	H	0.217

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	-49.371	1.467	0.000
y	1.467	-56.523	0.000
z	0.000	0.000	-49.918

Traceless
	x	y	z
x	3.849	1.467	0.000
y	1.467	-6.878	0.000
z	0.000	0.000	3.029

Polar
3z²-r²	6.058
x²-y²	7.152
xy	1.467
xz	0.000
yz	0.000

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

	x	y	z
x	9.464	-1.708	0.000
y	-1.708	15.349	0.000
z	0.000	0.000	8.574

<r²> (average value of r²) Å²

<r²>	430.561
(<r²>)^1/2	20.750

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-5227.115718
Energy at 298.15K
HF Energy	-5227.115718
Nuclear repulsion energy	446.909981

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 B3LYP/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	3144	3042	0.03	80.61	0.74	0.85
2	A	3087	2986	13.13	263.02	0.02	0.04
3	A	1467	1419	0.69	2.98	0.74	0.85
4	A	1306	1263	18.10	6.47	0.11	0.20
5	A	1188	1149	1.06	5.42	0.75	0.86
6	A	1031	998	1.54	1.26	0.53	0.69
7	A	902	873	7.50	5.15	0.20	0.33
8	A	544	526	8.02	24.52	0.05	0.09
9	A	225	217	1.34	1.69	0.17	0.29
10	A	75	73	0.25	0.82	0.59	0.74
11	B	3158	3055	0.46	24.64	0.75	0.86
12	B	3078	2978	2.03	41.35	0.75	0.86
13	B	1464	1417	11.87	8.65	0.75	0.86
14	B	1276	1235	71.28	4.70	0.75	0.86
15	B	1122	1085	1.17	1.04	0.75	0.86
16	B	847	820	18.62	0.96	0.75	0.86
17	B	578	559	17.89	8.67	0.75	0.86
18	B	352	340	6.90	1.99	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12421.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12017.5 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 B3LYP/aug-cc-pVTZ

A	B	C
0.25538	0.02978	0.02743

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.313	0.685	1.178
C2	-0.313	-0.685	1.178
Br3	-0.313	1.831	-0.293
Br4	0.313	-1.831	-0.293
H5	0.037	1.211	2.088
H6	1.393	0.645	1.091
H7	-0.037	-1.211	2.088
H8	-1.393	-0.645	1.091

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5062	1.9665	2.9143	1.0877	1.0846	2.1327	2.1653
C2	1.5062		2.9143	1.9665	2.1327	2.1653	1.0877	1.0846
Br3	1.9665	2.9143		3.7156	2.4850	2.4964	3.8735	3.0356
Br4	2.9143	1.9665	3.7156		3.8735	3.0356	2.4850	2.4964
H5	1.0877	2.1327	2.4850	3.8735		1.7765	2.4241	2.5469
H6	1.0846	2.1653	2.4964	3.0356	1.7765		2.5469	3.0709
H7	2.1327	1.0877	3.8735	2.4850	2.4241	2.5469		1.7765
H8	2.1653	1.0846	3.0356	2.4964	2.5469	3.0709	1.7765

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	113.451	C1	C2	H7	109.554
C1	C2	H8	112.372	C2	C1	Br3	113.451
C2	C1	H5	109.554	C2	C1	H6	112.372
Br3	C1	H5	105.249	Br3	C1	H6	106.175
Br4	C2	H7	105.249	Br4	C2	H8	106.175
H5	C1	H6	109.741	H7	C2	H8	109.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.346
2	C	-0.346
3	Br	-0.058
4	Br	-0.058
5	H	0.183
6	H	0.221
7	H	0.183
8	H	0.221

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	2.615	2.615
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.723	1.010	0.000
y	1.010	-54.599	0.000
z	0.000	0.000	-45.555

Traceless
	x	y	z
x	0.354	1.010	0.000
y	1.010	-6.960	0.000
z	0.000	0.000	6.606

Polar
3z²-r²	13.212
x²-y²	4.876
xy	1.010
xz	0.000
yz	0.000

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

	x	y	z
x	8.858	-0.695	0.000
y	-0.695	12.322	0.000
z	0.000	0.000	10.379

<r²> (average value of r²) Å²

<r²>	321.003
(<r²>)^1/2	17.917

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

using model chemistry: B3LYP/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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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