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-PP

	hartrees
Energy at 0K	-912.499655
Energy at 298.15K
HF Energy	-912.499655
Nuclear repulsion energy	276.604970

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-PP

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	3108	0.00	157.53	0.04	0.07
2	A_g	1492	1492	0.00	8.24	0.75	0.86
3	A_g	1274	1274	0.00	44.60	0.43	0.60
4	A_g	1064	1064	0.00	15.86	0.66	0.79
5	A_g	647	647	0.00	108.16	0.27	0.43
6	A_g	184	184	0.00	5.61	0.28	0.43
7	A_u	3189	3189	0.31	0.00	0.00	0.00
8	A_u	1094	1094	3.07	0.00	0.00	0.00
9	A_u	762	762	4.05	0.00	0.00	0.00
10	A_u	100	100	4.09	0.00	0.00	0.00
11	B_g	3165	3165	0.00	79.46	0.75	0.86
12	B_g	1286	1286	0.00	2.11	0.75	0.86
13	B_g	939	939	0.00	3.62	0.75	0.86
14	B_u	3117	3117	5.33	0.00	0.00	0.00
15	B_u	1488	1488	6.98	0.00	0.00	0.00
16	B_u	1206	1206	55.47	0.00	0.00	0.00
17	B_u	574	574	76.30	0.00	0.00	0.00
18	B_u	176	176	6.53	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12432.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12432.9 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-PP

A	B	C
0.95084	0.01937	0.01912

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

Geometric Data calculated at B3LYP/cc-pVTZ-PP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.566	0.000
C2	-0.494	-0.566	0.000
Br3	-0.494	2.284	0.000
Br4	0.494	-2.284	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		1.5027	1.9816	2.8502	1.0839	1.0839	2.1648	2.1648
C2	1.5027		2.8502	1.9816	2.1648	2.1648	1.0839	1.0839
Br3	1.9816	2.8502		4.6736	2.5054	2.5054	3.0621	3.0621
Br4	2.8502	1.9816	4.6736		3.0621	3.0621	2.5054	2.5054
H5	1.0839	2.1648	2.5054	3.0621		1.7797	2.5094	3.0764
H6	1.0839	2.1648	2.5054	3.0621	1.7797		3.0764	2.5094
H7	2.1648	1.0839	3.0621	2.5054	2.5094	3.0764		1.7797
H8	2.1648	1.0839	3.0621	2.5054	3.0764	2.5094	1.7797

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	108.995	C1	C2	H7	112.629
C1	C2	H8	112.629	C2	C1	Br3	108.995
C2	C1	H5	112.629	C2	C1	H6	112.629
Br3	C1	H5	105.881	Br3	C1	H6	105.881
Br4	C2	H7	105.881	Br4	C2	H8	105.881
H5	C1	H6	110.366	H7	C2	H8	110.366

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.186
2	C	-0.186
3	Br	-0.105
4	Br	-0.105
5	H	0.145
6	H	0.145
7	H	0.145
8	H	0.145

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	-48.486	1.260	0.000
y	1.260	-55.140	0.000
z	0.000	0.000	-49.072

Traceless
	x	y	z
x	3.620	1.260	0.000
y	1.260	-6.361	0.000
z	0.000	0.000	2.741

Polar
3z²-r²	5.482
x²-y²	6.654
xy	1.260
xz	0.000
yz	0.000

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

	x	y	z
x	7.951	-1.926	0.000
y	-1.926	14.162	0.000
z	0.000	0.000	6.878

<r²> (average value of r²) Å²

<r²>	321.057
(<r²>)^1/2	17.918

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ-PP

	hartrees
Energy at 0K	-912.495627
Energy at 298.15K
HF Energy	-912.495627
Nuclear repulsion energy	292.641452

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-PP

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	3143	3143	0.00	89.87	0.74	0.85
2	A	3085	3085	14.44	250.82	0.02	0.04
3	A	1468	1468	0.59	3.16	0.74	0.85
4	A	1304	1304	20.45	3.54	0.35	0.52
5	A	1184	1184	1.80	9.33	0.75	0.86
6	A	1031	1031	1.51	2.04	0.57	0.72
7	A	900	900	8.07	6.60	0.36	0.53
8	A	544	544	7.88	20.12	0.06	0.11
9	A	224	224	1.19	1.78	0.31	0.47
10	A	75	75	0.22	1.15	0.69	0.82
11	B	3157	3157	1.15	24.81	0.75	0.86
12	B	3077	3077	1.93	51.66	0.75	0.86
13	B	1465	1465	11.58	10.77	0.75	0.86
14	B	1274	1274	71.32	4.17	0.75	0.86
15	B	1117	1117	1.86	3.19	0.75	0.86
16	B	845	845	19.03	1.04	0.75	0.86
17	B	578	578	17.23	9.69	0.75	0.86
18	B	350	350	6.36	2.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12410.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12410.3 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-PP

A	B	C
0.25482	0.02980	0.02744

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

Geometric Data calculated at B3LYP/cc-pVTZ-PP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.313	0.685	1.179
C2	-0.313	-0.685	1.179
Br3	-0.313	1.830	-0.293
Br4	0.313	-1.830	-0.293
H5	0.036	1.213	2.089
H6	1.393	0.646	1.093
H7	-0.036	-1.213	2.089
H8	-1.393	-0.646	1.093

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5058	1.9676	2.9146	1.0879	1.0847	2.1334	2.1651
C2	1.5058		2.9146	1.9676	2.1334	2.1651	1.0879	1.0847
Br3	1.9676	2.9146		3.7139	2.4854	2.4972	3.8749	3.0363
Br4	2.9146	1.9676	3.7139		3.8749	3.0363	2.4854	2.4972
H5	1.0879	2.1334	2.4854	3.8749		1.7770	2.4273	2.5472
H6	1.0847	2.1651	2.4972	3.0363	1.7770		2.5472	3.0711
H7	2.1334	1.0879	3.8749	2.4854	2.4273	2.5472		1.7770
H8	2.1651	1.0847	3.0363	2.4972	2.5472	3.0711	1.7770

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	113.428	C1	C2	H7	109.626
C1	C2	H8	112.381	C2	C1	Br3	113.428
C2	C1	H5	109.626	C2	C1	H6	112.381
Br3	C1	H5	105.192	Br3	C1	H6	106.154
Br4	C2	H7	105.192	Br4	C2	H8	106.154
H5	C1	H6	109.754	H7	C2	H8	109.754

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.193
2	C	-0.193
3	Br	-0.087
4	Br	-0.087
5	H	0.139
6	H	0.141
7	H	0.139
8	H	0.141

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	2.527	2.527
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.840	0.857	0.000
y	0.857	-53.287	0.000
z	0.000	0.000	-44.769

Traceless
	x	y	z
x	0.188	0.857	0.000
y	0.857	-6.483	0.000
z	0.000	0.000	6.294

Polar
3z²-r²	12.588
x²-y²	4.447
xy	0.857
xz	0.000
yz	0.000

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

	x	y	z
x	7.276	-0.762	0.000
y	-0.762	10.812	0.000
z	0.000	0.000	9.213

<r²> (average value of r²) Å²

<r²>	249.566
(<r²>)^1/2	15.798

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

using model chemistry: B3LYP/cc-pVTZ-PP

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-PP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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