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 PBE1PBE/STO-3G

	hartrees
Energy at 0K	-5169.175153
Energy at 298.15K
HF Energy	-5169.175153
Nuclear repulsion energy	416.990413

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 PBE1PBE/STO-3G

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	3385	2986	0.00	72.19	0.11	0.19
2	A_g	1654	1459	0.00	24.08	0.75	0.86
3	A_g	1451	1280	0.00	14.18	0.30	0.47
4	A_g	1131	998	0.00	10.66	0.74	0.85
5	A_g	823	726	0.00	32.01	0.32	0.48
6	A_g	209	184	0.00	3.16	0.40	0.57
7	A_u	3513	3098	0.08	0.00	0.00	0.00
8	A_u	1235	1089	0.24	0.00	0.00	0.00
9	A_u	802	708	3.83	0.00	0.00	0.00
10	A_u	95	84	3.56	0.00	0.00	0.00
11	B_g	3498	3086	0.00	54.78	0.75	0.86
12	B_g	1410	1244	0.00	17.69	0.75	0.86
13	B_g	1036	913	0.00	8.76	0.75	0.86
14	B_u	3392	2992	1.40	0.00	0.00	0.00
15	B_u	1664	1468	3.71	0.00	0.00	0.00
16	B_u	1347	1188	34.74	0.00	0.00	0.00
17	B_u	765	674	30.50	0.00	0.00	0.00
18	B_u	186	164	5.17	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13797.2 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 12170.5 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 PBE1PBE/STO-3G

A	B	C
0.94852	0.01959	0.01933

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.484	0.604	0.000
C2	-0.484	-0.604	0.000
Br3	-0.484	2.271	0.000
Br4	0.484	-2.271	0.000
H5	1.130	0.570	0.892
H6	1.130	0.570	-0.892
H7	-1.130	-0.570	0.892
H8	-1.130	-0.570	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5474	1.9282	2.8749	1.1018	1.1018	2.1856	2.1856
C2	1.5474		2.8749	1.9282	2.1856	2.1856	1.1018	1.1018
Br3	1.9282	2.8749		4.6445	2.5089	2.5089	3.0470	3.0470
Br4	2.8749	1.9282	4.6445		3.0470	3.0470	2.5089	2.5089
H5	1.1018	2.1856	2.5089	3.0470		1.7842	2.5305	3.0963
H6	1.1018	2.1856	2.5089	3.0470	1.7842		3.0963	2.5305
H7	2.1856	1.1018	3.0470	2.5089	2.5305	3.0963		1.7842
H8	2.1856	1.1018	3.0470	2.5089	3.0963	2.5305	1.7842

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	111.143	C1	C2	H7	110.039
C1	C2	H8	110.039	C2	C1	Br3	111.143
C2	C1	H5	110.039	C2	C1	H6	110.039
Br3	C1	H5	108.710	Br3	C1	H6	108.710
Br4	C2	H7	108.710	Br4	C2	H8	108.710
H5	C1	H6	108.131	H7	C2	H8	108.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.189
3	Br	-0.022
4	Br	-0.022
5	H	0.105
6	H	0.105
7	H	0.105
8	H	0.105

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	-44.612	1.727	0.000
y	1.727	-51.569	0.000
z	0.000	0.000	-44.731

Traceless
	x	y	z
x	3.538	1.727	0.000
y	1.727	-6.897	0.000
z	0.000	0.000	3.360

Polar
3z²-r²	6.719
x²-y²	6.957
xy	1.727
xz	0.000
yz	0.000

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

	x	y	z
x	2.529	-1.693	0.000
y	-1.693	5.643	0.000
z	0.000	0.000	1.689

<r²> (average value of r²) Å²

<r²>	423.606
(<r²>)^1/2	20.582

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-5169.173096
Energy at 298.15K
HF Energy	-5169.173096
Nuclear repulsion energy	452.930388

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 PBE1PBE/STO-3G

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	3490	3079	0.01	53.91	0.74	0.85
2	A	3378	2980	0.15	83.91	0.04	0.07
3	A	1650	1456	0.04	7.57	0.73	0.84
4	A	1456	1284	12.96	7.15	0.57	0.72
5	A	1315	1160	0.01	17.36	0.74	0.85
6	A	1123	990	1.50	3.70	0.75	0.86
7	A	1013	893	4.64	5.69	0.56	0.72
8	A	679	599	3.80	12.64	0.11	0.21
9	A	221	195	0.80	1.04	0.46	0.63
10	A	74	65	0.36	0.98	0.74	0.85
11	B	3498	3085	0.32	19.53	0.75	0.86
12	B	3376	2978	0.30	18.73	0.75	0.86
13	B	1642	1449	4.12	21.77	0.75	0.86
14	B	1434	1265	46.68	0.91	0.75	0.86
15	B	1250	1102	0.44	6.93	0.75	0.86
16	B	934	824	8.81	1.26	0.75	0.86
17	B	723	638	4.76	9.11	0.75	0.86
18	B	384	339	4.13	2.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13820.1 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 12190.7 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 PBE1PBE/STO-3G

A	B	C
0.25013	0.03119	0.02851

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.717	1.189
C2	-0.293	-0.717	1.189
Br3	-0.293	1.788	-0.298
Br4	0.293	-1.788	-0.298
H5	-0.017	1.218	2.122
H6	1.394	0.672	1.178
H7	0.017	-1.218	2.122
H8	-1.394	-0.672	1.178

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5498	1.9242	2.9134	1.1031	1.1019	2.1656	2.1860
C2	1.5498		2.9134	1.9242	2.1656	2.1860	1.1031	1.1019
Br3	1.9242	2.9134		3.6241	2.5015	2.5046	3.8712	3.0730
Br4	2.9134	1.9242	3.6241		3.8712	3.0730	2.5015	2.5046
H5	1.1031	2.1656	2.5015	3.8712		1.7832	2.4354	2.5217
H6	1.1019	2.1860	2.5046	3.0730	1.7832		2.5217	3.0958
H7	2.1656	1.1031	3.8712	2.5015	2.4354	2.5217		1.7832
H8	2.1860	1.1019	3.0730	2.5046	2.5217	3.0958	1.7832

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	113.553	C1	C2	H7	108.259
C1	C2	H8	109.907	C2	C1	Br3	113.553
C2	C1	H5	108.259	C2	C1	H6	109.907
Br3	C1	H5	108.371	Br3	C1	H6	108.654
Br4	C2	H7	108.371	Br4	C2	H8	108.654
H5	C1	H6	107.942	H7	C2	H8	107.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.190
2	C	-0.190
3	Br	-0.018
4	Br	-0.018
5	H	0.103
6	H	0.105
7	H	0.103
8	H	0.105

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	2.279	2.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.691	0.925	0.000
y	0.925	-48.680	0.000
z	0.000	0.000	-42.216

Traceless
	x	y	z
x	0.757	0.925	0.000
y	0.925	-5.227	0.000
z	0.000	0.000	4.469

Polar
3z²-r²	8.939
x²-y²	3.989
xy	0.925
xz	0.000
yz	0.000

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

	x	y	z
x	1.992	-0.662	0.000
y	-0.662	3.512	0.000
z	0.000	0.000	3.804

<r²> (average value of r²) Å²

<r²>	308.002
(<r²>)^1/2	17.550

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

using model chemistry: PBE1PBE/STO-3G

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: PBE1PBE/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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