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 PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-5200.859921
Energy at 298.15K
HF Energy	-5200.859921
Nuclear repulsion energy	410.274913

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 PBEPBEultrafine/3-21G

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	3064	3036	0.00	160.45	0.06	0.12
2	A_g	1484	1470	0.00	24.07	0.74	0.85
3	A_g	1271	1259	0.00	42.10	0.51	0.68
4	A_g	1044	1035	0.00	30.85	0.62	0.76
5	A_g	648	642	0.00	115.59	0.31	0.47
6	A_g	185	183	0.00	4.21	0.42	0.60
7	A_u	3153	3125	2.70	0.00	0.00	0.00
8	A_u	1105	1095	2.90	0.00	0.00	0.00
9	A_u	756	749	10.12	0.00	0.00	0.00
10	A_u	108	107	3.70	0.00	0.00	0.00
11	B_g	3126	3098	0.00	101.17	0.75	0.86
12	B_g	1295	1284	0.00	9.66	0.75	0.86
13	B_g	907	899	0.00	16.40	0.75	0.86
14	B_u	3073	3045	7.27	0.00	0.00	0.00
15	B_u	1483	1470	15.92	0.00	0.00	0.00
16	B_u	1209	1198	41.01	0.00	0.00	0.00
17	B_u	595	590	73.29	0.00	0.00	0.00
18	B_u	175	174	7.85	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12341.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12228.8 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 PBEPBEultrafine/3-21G

A	B	C
0.92088	0.01906	0.01881

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.505	0.563	0.000
C2	-0.505	-0.563	0.000
Br3	-0.505	2.301	0.000
Br4	0.505	-2.301	0.000
H5	1.128	0.561	0.904
H6	1.128	0.561	-0.904
H7	-1.128	-0.561	0.904
H8	-1.128	-0.561	-0.904

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5136	2.0103	2.8641	1.0976	1.0976	2.1795	2.1795
C2	1.5136		2.8641	2.0103	2.1795	2.1795	1.0976	1.0976
Br3	2.0103	2.8641		4.7115	2.5518	2.5518	3.0654	3.0654
Br4	2.8641	2.0103	4.7115		3.0654	3.0654	2.5518	2.5518
H5	1.0976	2.1795	2.5518	3.0654		1.8077	2.5201	3.1014
H6	1.0976	2.1795	2.5518	3.0654	1.8077		3.1014	2.5201
H7	2.1795	1.0976	3.0654	2.5518	2.5201	3.1014		1.8077
H8	2.1795	1.0976	3.0654	2.5518	3.1014	2.5201	1.8077

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	107.903	C1	C2	H7	112.183
C1	C2	H8	112.183	C2	C1	Br3	107.903
C2	C1	H5	112.183	C2	C1	H6	112.183
Br3	C1	H5	106.668	Br3	C1	H6	106.668
Br4	C2	H7	106.668	Br4	C2	H8	106.668
H5	C1	H6	110.878	H7	C2	H8	110.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.616
2	C	-0.616
3	Br	0.055
4	Br	0.055
5	H	0.280
6	H	0.280
7	H	0.280
8	H	0.280

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	-48.323	1.297	0.000
y	1.297	-55.125	0.000
z	0.000	0.000	-48.968

Traceless
	x	y	z
x	3.724	1.297	0.000
y	1.297	-6.479	0.000
z	0.000	0.000	2.755

Polar
3z²-r²	5.511
x²-y²	6.802
xy	1.297
xz	0.000
yz	0.000

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

	x	y	z
x	5.094	-2.606	0.000
y	-2.606	11.815	0.000
z	0.000	0.000	3.713

<r²> (average value of r²) Å²

<r²>	436.692
(<r²>)^1/2	20.897

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-5200.855659
Energy at 298.15K
HF Energy	-5200.855659
Nuclear repulsion energy	444.999309

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 PBEPBEultrafine/3-21G

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	3104	3076	0.04	110.19	0.75	0.86
2	A	3040	3013	11.79	237.16	0.01	0.03
3	A	1460	1447	1.32	8.95	0.66	0.79
4	A	1310	1298	19.72	7.29	0.69	0.82
5	A	1179	1168	2.63	32.82	0.75	0.85
6	A	1023	1014	3.71	5.91	0.50	0.66
7	A	880	872	11.63	16.87	0.54	0.70
8	A	547	542	6.91	13.85	0.12	0.22
9	A	227	225	1.31	2.13	0.43	0.60
10	A	78	78	0.19	1.98	0.74	0.85
11	B	3121	3093	3.10	28.95	0.75	0.86
12	B	3031	3003	1.97	71.18	0.75	0.86
13	B	1462	1449	20.80	24.86	0.75	0.86
14	B	1276	1264	51.26	1.25	0.75	0.86
15	B	1132	1121	2.39	11.73	0.75	0.86
16	B	821	814	29.19	1.39	0.75	0.86
17	B	583	577	14.02	11.82	0.75	0.86
18	B	350	347	6.01	4.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12311.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12199.7 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 PBEPBEultrafine/3-21G

A	B	C
0.24054	0.03017	0.02759

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.315	0.689	1.220
C2	-0.315	-0.689	1.220
Br3	-0.315	1.818	-0.303
Br4	0.315	-1.818	-0.303
H5	0.023	1.232	2.133
H6	1.409	0.639	1.141
H7	-0.023	-1.232	2.133
H8	-1.409	-0.639	1.141

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5151	1.9969	2.9326	1.1019	1.0983	2.1540	2.1774
C2	1.5151		2.9326	1.9969	2.1540	2.1774	1.1019	1.0983
Br3	1.9969	2.9326		3.6895	2.5275	2.5391	3.9139	3.0520
Br4	2.9326	1.9969	3.6895		3.9139	3.0520	2.5275	2.5391
H5	1.1019	2.1540	2.5275	3.9139		1.8046	2.4651	2.5566
H6	1.0983	2.1774	2.5391	3.0520	1.8046		2.5566	3.0943
H7	2.1540	1.1019	3.9139	2.5275	2.4651	2.5566		1.8046
H8	2.1774	1.0983	3.0520	2.5391	2.5566	3.0943	1.8046

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	112.516	C1	C2	H7	109.784
C1	C2	H8	111.869	C2	C1	Br3	112.516
C2	C1	H5	109.784	C2	C1	H6	111.869
Br3	C1	H5	105.638	Br3	C1	H6	106.598
Br4	C2	H7	105.638	Br4	C2	H8	106.598
H5	C1	H6	110.217	H7	C2	H8	110.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.625
2	C	-0.625
3	Br	0.071
4	Br	0.071
5	H	0.274
6	H	0.280
7	H	0.274
8	H	0.280

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	2.553	2.553
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.703	0.781	0.000
y	0.781	-52.669	0.000
z	0.000	0.000	-44.867

Traceless
	x	y	z
x	0.065	0.781	0.000
y	0.781	-5.883	0.000
z	0.000	0.000	5.819

Polar
3z²-r²	11.637
x²-y²	3.965
xy	0.781
xz	0.000
yz	0.000

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

	x	y	z
x	4.246	-1.018	0.000
y	-1.018	7.520	0.000
z	0.000	0.000	6.965

<r²> (average value of r²) Å²

<r²>	319.337
(<r²>)^1/2	17.870

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

using model chemistry: PBEPBEultrafine/3-21G

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: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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