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/Def2TZVPP

	hartrees
Energy at 0K	-5226.275357
Energy at 298.15K
HF Energy	-5226.275357
Nuclear repulsion energy	419.360590

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/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	3121	3121	0.00	162.85	0.03	0.06
2	A_g	1482	1482	0.00	7.91	0.74	0.85
3	A_g	1282	1282	0.00	37.30	0.42	0.59
4	A_g	1088	1088	0.00	9.59	0.72	0.84
5	A_g	687	687	0.00	89.00	0.28	0.43
6	A_g	193	193	0.00	3.81	0.28	0.43
7	A_u	3206	3206	0.01	0.00	0.00	0.00
8	A_u	1104	1104	3.10	0.00	0.00	0.00
9	A_u	756	756	4.08	0.00	0.00	0.00
10	A_u	103	103	4.38	0.00	0.00	0.00
11	B_g	3183	3183	0.00	76.87	0.75	0.86
12	B_g	1286	1286	0.00	2.51	0.75	0.86
13	B_g	947	947	0.00	2.07	0.75	0.86
14	B_u	3130	3130	4.75	0.00	0.00	0.00
15	B_u	1477	1477	8.98	0.00	0.00	0.00
16	B_u	1206	1206	46.35	0.00	0.00	0.00
17	B_u	620	620	66.87	0.00	0.00	0.00
18	B_u	179	179	6.77	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12523.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12523.6 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/Def2TZVPP

A	B	C
0.95558	0.01990	0.01964

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

Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.568	0.000
C2	-0.490	-0.568	0.000
Br3	-0.490	2.252	0.000
Br4	0.490	-2.252	0.000
H5	1.113	0.573	0.890
H6	1.113	0.573	-0.890
H7	-1.113	-0.573	0.890
H8	-1.113	-0.573	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5005	1.9488	2.8205	1.0863	1.0863	2.1598	2.1598
C2	1.5005		2.8205	1.9488	2.1598	2.1598	1.0863	1.0863
Br3	1.9488	2.8205		4.6102	2.4861	2.4861	3.0274	3.0274
Br4	2.8205	1.9488	4.6102		3.0274	3.0274	2.4861	2.4861
H5	1.0863	2.1598	2.4861	3.0274		1.7799	2.5040	3.0722
H6	1.0863	2.1598	2.4861	3.0274	1.7799		3.0722	2.5040
H7	2.1598	1.0863	3.0274	2.4861	2.5040	3.0722		1.7799
H8	2.1598	1.0863	3.0274	2.4861	3.0722	2.5040	1.7799

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	109.019	C1	C2	H7	112.229
C1	C2	H8	112.229	C2	C1	Br3	109.019
C2	C1	H5	112.229	C2	C1	H6	112.229
Br3	C1	H5	106.507	Br3	C1	H6	106.507
Br4	C2	H7	106.507	Br4	C2	H8	106.507
H5	C1	H6	110.021	H7	C2	H8	110.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.151
2	C	-0.151
3	Br	-0.134
4	Br	-0.134
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	-48.792	1.359	0.000
y	1.359	-55.737	0.000
z	0.000	0.000	-49.364

Traceless
	x	y	z
x	3.758	1.359	0.000
y	1.359	-6.659	0.000
z	0.000	0.000	2.901

Polar
3z²-r²	5.801
x²-y²	6.945
xy	1.359
xz	0.000
yz	0.000

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

	x	y	z
x	8.175	-1.817	0.000
y	-1.817	13.804	0.000
z	0.000	0.000	7.168

<r²> (average value of r²) Å²

<r²>	420.176
(<r²>)^1/2	20.498

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/Def2TZVPP

	hartrees
Energy at 0K	-5226.271982
Energy at 298.15K
HF Energy	-5226.271982
Nuclear repulsion energy	453.473407

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/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	3164	3164	0.00	87.93	0.75	0.86
2	A	3103	3103	12.80	251.40	0.02	0.03
3	A	1459	1459	1.14	3.25	0.74	0.85
4	A	1308	1308	17.47	3.08	0.41	0.58
5	A	1197	1197	1.17	7.56	0.73	0.85
6	A	1050	1050	0.93	1.75	0.60	0.75
7	A	912	912	7.40	4.58	0.26	0.42
8	A	578	578	6.77	17.39	0.06	0.12
9	A	229	229	1.21	1.34	0.37	0.54
10	A	78	78	0.23	0.94	0.68	0.81
11	B	3178	3178	0.45	26.61	0.75	0.86
12	B	3096	3096	1.89	43.63	0.75	0.86
13	B	1455	1455	13.79	10.23	0.75	0.86
14	B	1276	1276	57.33	2.85	0.75	0.86
15	B	1126	1126	1.75	2.32	0.75	0.86
16	B	850	850	19.06	1.31	0.75	0.86
17	B	610	610	13.34	8.67	0.75	0.86
18	B	359	359	5.83	1.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12513.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12513.5 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/Def2TZVPP

A	B	C
0.25684	0.03098	0.02845

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

Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.685	1.174
C2	-0.308	-0.685	1.174
Br3	-0.308	1.794	-0.292
Br4	0.308	-1.794	-0.292
H5	0.026	1.213	2.084
H6	1.392	0.644	1.098
H7	-0.026	-1.213	2.084
H8	-1.392	-0.644	1.098

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5015	1.9388	2.8796	1.0897	1.0870	2.1307	2.1588
C2	1.5015		2.8796	1.9388	2.1307	2.1588	1.0897	1.0870
Br3	1.9388	2.8796		3.6403	2.4691	2.4785	3.8427	3.0083
Br4	2.8796	1.9388	3.6403		3.8427	3.0083	2.4691	2.4785
H5	1.0897	2.1307	2.4691	3.8427		1.7782	2.4257	2.5357
H6	1.0870	2.1588	2.4785	3.0083	1.7782		2.5357	3.0670
H7	2.1307	1.0897	3.8427	2.4691	2.4257	2.5357		1.7782
H8	2.1588	1.0870	3.0083	2.4785	2.5357	3.0670	1.7782

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	113.039	C1	C2	H7	109.604
C1	C2	H8	112.029	C2	C1	Br3	113.039
C2	C1	H5	109.604	C2	C1	H6	112.029
Br3	C1	H5	105.797	Br3	C1	H6	106.573
Br4	C2	H7	105.797	Br4	C2	H8	106.573
H5	C1	H6	109.556	H7	C2	H8	109.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	-0.145
3	Br	-0.120
4	Br	-0.120
5	H	0.132
6	H	0.133
7	H	0.132
8	H	0.133

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	2.612	2.612
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.160	0.928	0.000
y	0.928	-53.756	0.000
z	0.000	0.000	-45.041

Traceless
	x	y	z
x	0.239	0.928	0.000
y	0.928	-6.656	0.000
z	0.000	0.000	6.417

Polar
3z²-r²	12.834
x²-y²	4.596
xy	0.928
xz	0.000
yz	0.000

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

	x	y	z
x	7.530	-0.716	0.000
y	-0.716	10.850	0.000
z	0.000	0.000	9.374

<r²> (average value of r²) Å²

<r²>	310.726
(<r²>)^1/2	17.627

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

using model chemistry: PBE1PBE/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: PBE1PBE/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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