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 B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-5226.125843
Energy at 298.15K
HF Energy	-5225.835343
Nuclear repulsion energy	417.216415

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 B2PLYP/Def2TZVPP

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	3129	3129	0.00	158.25	0.04	0.07
2	A_g	1499	1499	0.00	8.60	0.73	0.84
3	A_g	1292	1292	0.00	38.01	0.42	0.59
4	A_g	1074	1074	0.00	11.03	0.72	0.84
5	A_g	677	677	0.00	90.71	0.28	0.44
6	A_g	191	191	0.00	4.58	0.28	0.44
7	A_u	3214	3214	0.12	0.00	0.69	0.81
8	A_u	1112	1112	3.10	0.00	0.73	0.84
9	A_u	763	763	3.35	0.00	0.73	0.84
10	A_u	103	103	4.36	0.00	0.00	0.00
11	B_g	3191	3191	0.00	76.10	0.75	0.86
12	B_g	1298	1298	0.00	2.57	0.75	0.86
13	B_g	955	955	0.00	2.27	0.75	0.86
14	B_u	3138	3138	5.75	0.00	0.50	0.67
15	B_u	1496	1496	7.21	0.00	0.00	0.00
16	B_u	1219	1219	54.59	0.00	0.00	0.00
17	B_u	605	605	67.11	0.00	0.00	0.00
18	B_u	180	180	6.39	0.00	0.49	0.66

Unscaled Zero Point Vibrational Energy (zpe) 12568.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12568.2 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 B2PLYP/Def2TZVPP

A	B	C
0.95251	0.01967	0.01942

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.569	0.000
C2	-0.493	-0.569	0.000
Br3	-0.493	2.265	0.000
Br4	0.493	-2.265	0.000
H5	1.112	0.575	0.889
H6	1.112	0.575	-0.889
H7	-1.112	-0.575	0.889
H8	-1.112	-0.575	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5053	1.9616	2.8345	1.0831	1.0831	2.1618	2.1618
C2	1.5053		2.8345	1.9616	2.1618	2.1618	1.0831	1.0831
Br3	1.9616	2.8345		4.6366	2.4940	2.4940	3.0402	3.0402
Br4	2.8345	1.9616	4.6366		3.0402	3.0402	2.4940	2.4940
H5	1.0831	2.1618	2.4940	3.0402		1.7773	2.5036	3.0703
H6	1.0831	2.1618	2.4940	3.0402	1.7773		3.0703	2.5036
H7	2.1618	1.0831	3.0402	2.4940	2.5036	3.0703		1.7773
H8	2.1618	1.0831	3.0402	2.4940	3.0703	2.5036	1.7773

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	108.977	C1	C2	H7	112.240
C1	C2	H8	112.240	C2	C1	Br3	108.977
C2	C1	H5	112.240	C2	C1	H6	112.240
Br3	C1	H5	106.387	Br3	C1	H6	106.387
Br4	C2	H7	106.387	Br4	C2	H8	106.387
H5	C1	H6	110.259	H7	C2	H8	110.259

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.149
2	C	-0.149
3	Br	-0.128
4	Br	-0.128
5	H	0.138
6	H	0.138
7	H	0.138
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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.234	1.373	0.000
y	1.373	-56.292	0.000
z	0.000	0.000	-49.786

Traceless
	x	y	z
x	3.805	1.373	0.000
y	1.373	-6.782	0.000
z	0.000	0.000	2.977

Polar
3z²-r²	5.954
x²-y²	7.058
xy	1.373
xz	0.000
yz	0.000

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

	x	y	z
x	8.130	-1.882	0.000
y	-1.882	13.789	0.000
z	0.000	0.000	7.098

<r²> (average value of r²) Å²

<r²>	424.778
(<r²>)^1/2	20.610

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-5226.122354
Energy at 298.15K
HF Energy	-5225.831435
Nuclear repulsion energy	451.118311

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 B2PLYP/Def2TZVPP

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	3171	3171	0.01	86.98	0.75	0.86
2	A	3111	3111	14.80	242.96	0.02	0.03
3	A	1478	1478	0.46	3.57	0.72	0.84
4	A	1320	1320	19.30	2.61	0.40	0.57
5	A	1201	1201	1.63	7.33	0.72	0.84
6	A	1044	1044	0.88	1.65	0.70	0.82
7	A	917	917	7.11	4.63	0.29	0.44
8	A	566	566	7.41	18.63	0.07	0.13
9	A	229	229	1.14	1.45	0.37	0.54
10	A	79	79	0.23	1.04	0.68	0.81
11	B	3184	3184	0.87	25.43	0.75	0.86
12	B	3103	3103	2.10	43.12	0.75	0.86
13	B	1476	1476	10.93	10.15	0.75	0.86
14	B	1289	1289	64.22	3.34	0.75	0.86
15	B	1133	1133	1.94	2.39	0.75	0.86
16	B	856	856	17.23	1.23	0.75	0.86
17	B	600	600	14.21	9.76	0.75	0.86
18	B	358	358	5.86	2.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12557.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12557.2 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 B2PLYP/Def2TZVPP

A	B	C
0.25495	0.03061	0.02812

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.686	1.179
C2	-0.311	-0.686	1.179
Br3	-0.311	1.805	-0.293
Br4	0.311	-1.805	-0.293
H5	0.031	1.213	2.087
H6	1.391	0.643	1.098
H7	-0.031	-1.213	2.087
H8	-1.391	-0.643	1.098

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5069	1.9508	2.8937	1.0866	1.0840	2.1330	2.1614
C2	1.5069		2.8937	1.9508	2.1330	2.1614	1.0866	1.0840
Br3	1.9508	2.8937		3.6630	2.4763	2.4865	3.8541	3.0162
Br4	2.8937	1.9508	3.6630		3.8541	3.0162	2.4763	2.4865
H5	1.0866	2.1330	2.4763	3.8541		1.7756	2.4275	2.5390
H6	1.0840	2.1614	2.4865	3.0162	1.7756		2.5390	3.0654
H7	2.1330	1.0866	3.8541	2.4763	2.4275	2.5390		1.7756
H8	2.1614	1.0840	3.0162	2.4865	2.5390	3.0654	1.7756

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	112.999	C1	C2	H7	109.595
C1	C2	H8	112.041	C2	C1	Br3	112.999
C2	C1	H5	109.595	C2	C1	H6	112.041
Br3	C1	H5	105.676	Br3	C1	H6	106.514
Br4	C2	H7	105.676	Br4	C2	H8	106.514
H5	C1	H6	109.774	H7	C2	H8	109.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.148
2	C	-0.148
3	Br	-0.114
4	Br	-0.114
5	H	0.131
6	H	0.131
7	H	0.131
8	H	0.131

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	2.599	2.599
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.588	0.935	0.000
y	0.935	-54.275	0.000
z	0.000	0.000	-45.456

Traceless
	x	y	z
x	0.278	0.935	0.000
y	0.935	-6.754	0.000
z	0.000	0.000	6.476

Polar
3z²-r²	12.951
x²-y²	4.688
xy	0.935
xz	0.000
yz	0.000

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

	x	y	z
x	7.475	-0.745	0.000
y	-0.745	10.767	0.000
z	0.000	0.000	9.363

<r²> (average value of r²) Å²

<r²>	314.178
(<r²>)^1/2	17.725

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

using model chemistry: B2PLYP/Def2TZVPP

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: B2PLYP/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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