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/cc-pVTZ

	hartrees
Energy at 0K	-5227.118036
Energy at 298.15K	-5227.128155
HF Energy	-5227.118036
Nuclear repulsion energy	414.285422

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	3005	0.00
2	A_g	1492	1442	0.00
3	A_g	1280	1237	0.00
4	A_g	1062	1026	0.00
5	A_g	649	627	0.00
6	A_g	185	178	0.00
7	A_u	3189	3083	0.31
8	A_u	1101	1064	2.91
9	A_u	762	737	4.19
10	A_u	103	99	4.48
11	B_g	3166	3060	0.00
12	B_g	1288	1245	0.00
13	B_g	943	912	0.00
14	B_u	3118	3014	5.47
15	B_u	1489	1439	7.27
16	B_u	1211	1171	55.10
17	B_u	573	554	77.27
18	B_u	178	172	6.99

Unscaled Zero Point Vibrational Energy (zpe) 12448.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 12033.0 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 B3LYP/cc-pVTZ

A	B	C
0.95172	0.01937	0.01912

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.568	0.000
C2	-0.493	-0.568	0.000
Br3	-0.493	2.284	0.000
Br4	0.493	-2.284	0.000
H5	1.113	0.580	0.889
H6	1.113	0.580	-0.889
H7	-1.113	-0.580	0.889
H8	-1.113	-0.580	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5041	1.9797	2.8517	1.0839	1.0839	2.1651	2.1651
C2	1.5041		2.8517	1.9797	2.1651	2.1651	1.0839	1.0839
Br3	1.9797	2.8517		4.6735	2.5047	2.5047	3.0624	3.0624
Br4	2.8517	1.9797	4.6735		3.0624	3.0624	2.5047	2.5047
H5	1.0839	2.1651	2.5047	3.0624		1.7788	2.5097	3.0762
H6	1.0839	2.1651	2.5047	3.0624	1.7788		3.0762	2.5097
H7	2.1651	1.0839	3.0624	2.5047	2.5097	3.0762		1.7788
H8	2.1651	1.0839	3.0624	2.5047	3.0762	2.5097	1.7788

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	109.120	C1	C2	H7	112.552
C1	C2	H8	112.552	C2	C1	Br3	109.120
C2	C1	H5	112.552	C2	C1	H6	112.552
Br3	C1	H5	105.951	Br3	C1	H6	105.951
Br4	C2	H7	105.951	Br4	C2	H8	105.951
H5	C1	H6	110.278	H7	C2	H8	110.278

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.160
2	C	-0.160
3	Br	-0.125
4	Br	-0.125
5	H	0.143
6	H	0.143
7	H	0.143
8	H	0.143

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	-49.183	1.433	0.000
y	1.433	-56.333	0.000
z	0.000	0.000	-49.751

Traceless
	x	y	z
x	3.859	1.433	0.000
y	1.433	-6.866	0.000
z	0.000	0.000	3.007

Polar
3z²-r²	6.013
x²-y²	7.150
xy	1.433
xz	0.000
yz	0.000

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

	x	y	z
x	7.801	-2.017	0.000
y	-2.017	14.147	0.000
z	0.000	0.000	6.630

<r²> (average value of r²) Å²

<r²>	430.800
(<r²>)^1/2	20.756

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-5227.114089
Energy at 298.15K
HF Energy	-5227.114089
Nuclear repulsion energy	446.886954

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/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	3039	0.00	90.87	0.74	0.85
2	A	3087	2984	14.48	252.22	0.02	0.04
3	A	1468	1419	0.64	3.29	0.73	0.84
4	A	1307	1263	20.09	3.59	0.35	0.52
5	A	1188	1148	1.69	9.04	0.75	0.86
6	A	1031	996	1.36	1.88	0.58	0.73
7	A	903	873	8.32	6.65	0.38	0.55
8	A	545	527	8.19	19.89	0.06	0.11
9	A	225	218	1.31	1.77	0.38	0.55
10	A	76	73	0.25	1.27	0.70	0.82
11	B	3158	3053	1.10	25.08	0.75	0.86
12	B	3078	2975	1.96	51.25	0.75	0.86
13	B	1465	1416	11.50	10.87	0.75	0.86
14	B	1277	1235	71.20	4.00	0.75	0.86
15	B	1122	1084	1.77	3.27	0.75	0.86
16	B	847	819	19.39	1.18	0.75	0.86
17	B	579	559	17.80	9.94	0.75	0.86
18	B	352	340	6.82	2.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12425.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 12010.1 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/cc-pVTZ

A	B	C
0.25534	0.02978	0.02742

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

Geometric Data calculated at B3LYP/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	0.036	1.212	2.089
H6	1.393	0.646	1.092
H7	-0.036	-1.212	2.089
H8	-1.393	-0.646	1.092

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5066	1.9663	2.9149	1.0878	1.0847	2.1331	2.1653
C2	1.5066		2.9149	1.9663	2.1331	2.1653	1.0878	1.0847
Br3	1.9663	2.9149		3.7158	2.4852	2.4966	3.8740	3.0369
Br4	2.9149	1.9663	3.7158		3.8740	3.0369	2.4852	2.4966
H5	1.0878	2.1331	2.4852	3.8740		1.7764	2.4243	2.5464
H6	1.0847	2.1653	2.4966	3.0369	1.7764		2.5464	3.0710
H7	2.1331	1.0878	3.8740	2.4852	2.4243	2.5464		1.7764
H8	2.1653	1.0847	3.0369	2.4966	2.5464	3.0710	1.7764

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	113.480	C1	C2	H7	109.545
C1	C2	H8	112.337	C2	C1	Br3	113.480
C2	C1	H5	109.545	C2	C1	H6	112.337
Br3	C1	H5	105.272	Br3	C1	H6	106.201
Br4	C2	H7	105.272	Br4	C2	H8	106.201
H5	C1	H6	109.708	H7	C2	H8	109.708

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.167
2	C	-0.167
3	Br	-0.107
4	Br	-0.107
5	H	0.136
6	H	0.138
7	H	0.136
8	H	0.138

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	2.643	2.643
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.526	0.949	0.000
y	0.949	-54.248	0.000
z	0.000	0.000	-45.441

Traceless
	x	y	z
x	0.319	0.949	0.000
y	0.949	-6.765	0.000
z	0.000	0.000	6.446

Polar
3z²-r²	12.892
x²-y²	4.722
xy	0.949
xz	0.000
yz	0.000

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

	x	y	z
x	7.081	-0.795	0.000
y	-0.795	10.699	0.000
z	0.000	0.000	9.130

<r²> (average value of r²) Å²

<r²>	320.907
(<r²>)^1/2	17.914

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

using model chemistry: B3LYP/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/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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