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 B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-5229.480545
Energy at 298.15K
HF Energy	-5229.480545
Nuclear repulsion energy	412.224240

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 B97D3/aug-cc-pVDZ

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	3062	3062	0.00	167.69	0.02	0.04
2	A_g	1435	1435	0.00	4.67	0.75	0.86
3	A_g	1228	1228	0.00	54.94	0.30	0.46
4	A_g	1052	1052	0.00	12.61	0.70	0.82
5	A_g	613	613	0.00	147.52	0.26	0.41
6	A_g	181	181	0.00	6.58	0.23	0.37
7	A_u	3156	3156	0.77	0.00	0.74	0.85
8	A_u	1062	1062	2.35	0.00	0.00	0.00
9	A_u	742	742	3.09	0.00	0.00	0.00
10	A_u	101	101	4.35	0.00	0.00	0.00
11	B_g	3133	3133	0.00	74.84	0.75	0.86
12	B_g	1245	1245	0.00	1.51	0.75	0.86
13	B_g	916	916	0.00	0.90	0.75	0.86
14	B_u	3070	3070	6.32	0.00	0.02	0.04
15	B_u	1425	1425	5.43	0.00	0.00	0.00
16	B_u	1158	1158	52.46	0.00	0.30	0.46
17	B_u	545	545	92.91	0.00	0.25	0.40
18	B_u	176	176	7.56	0.00	0.23	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12149.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12149.6 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 B97D3/aug-cc-pVDZ

A	B	C
0.92782	0.01924	0.01899

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.565	0.000
C2	-0.502	-0.565	0.000
Br3	-0.502	2.290	0.000
Br4	0.502	-2.290	0.000
H5	1.123	0.576	0.903
H6	1.123	0.576	-0.903
H7	-1.123	-0.576	0.903
H8	-1.123	-0.576	-0.903

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5105	1.9963	2.8550	1.0962	1.0962	2.1811	2.1811
C2	1.5105		2.8550	1.9963	2.1811	2.1811	1.0962	1.0962
Br3	1.9963	2.8550		4.6894	2.5284	2.5284	3.0693	3.0693
Br4	2.8550	1.9963	4.6894		3.0693	3.0693	2.5284	2.5284
H5	1.0962	2.1811	2.5284	3.0693		1.8058	2.5249	3.1042
H6	1.0962	2.1811	2.5284	3.0693	1.8058		3.1042	2.5249
H7	2.1811	1.0962	3.0693	2.5284	2.5249	3.1042		1.8058
H8	2.1811	1.0962	3.0693	2.5284	3.1042	2.5249	1.8058

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	108.207	C1	C2	H7	112.625
C1	C2	H8	112.625	C2	C1	Br3	108.207
C2	C1	H5	112.625	C2	C1	H6	112.625
Br3	C1	H5	105.994	Br3	C1	H6	105.994
Br4	C2	H7	105.994	Br4	C2	H8	105.994
H5	C1	H6	110.910	H7	C2	H8	110.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.231
2	C	0.231
3	Br	0.156
4	Br	0.156
5	H	-0.193
6	H	-0.193
7	H	-0.193
8	H	-0.193

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	-49.021	1.488	0.000
y	1.488	-56.263	0.000
z	0.000	0.000	-49.639

Traceless
	x	y	z
x	3.930	1.488	0.000
y	1.488	-6.933	0.000
z	0.000	0.000	3.004

Polar
3z²-r²	6.008
x²-y²	7.242
xy	1.488
xz	0.000
yz	0.000

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

	x	y	z
x	9.398	-1.841	0.000
y	-1.841	15.916	0.000
z	0.000	0.000	8.444

<r²> (average value of r²) Å²

<r²>	433.568
(<r²>)^1/2	20.822

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-5229.476748
Energy at 298.15K
HF Energy	-5229.476748
Nuclear repulsion energy	445.508405

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 B97D3/aug-cc-pVDZ

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	3109	3109	0.05	88.25	0.75	0.86
2	A	3036	3036	18.66	292.30	0.02	0.04
3	A	1408	1408	0.76	2.52	0.75	0.86
4	A	1259	1259	18.93	6.21	0.17	0.29
5	A	1151	1151	1.68	6.54	0.75	0.86
6	A	1015	1015	1.70	1.69	0.45	0.62
7	A	877	877	7.07	5.57	0.22	0.35
8	A	520	520	9.23	24.00	0.05	0.09
9	A	225	225	1.39	1.85	0.18	0.31
10	A	76	76	0.23	0.87	0.61	0.76
11	B	3122	3122	1.84	30.24	0.75	0.86
12	B	3029	3029	2.41	49.13	0.75	0.86
13	B	1399	1399	10.50	9.58	0.75	0.86
14	B	1222	1222	71.02	4.41	0.75	0.86
15	B	1082	1082	1.47	1.13	0.75	0.86
16	B	819	819	19.51	0.86	0.75	0.86
17	B	551	551	20.23	7.99	0.75	0.86
18	B	347	347	8.37	2.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12122.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12122.8 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 B97D3/aug-cc-pVDZ

A	B	C
0.24909	0.02984	0.02742

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.316	0.687	1.193
C2	-0.316	-0.687	1.193
Br3	-0.316	1.828	-0.296
Br4	0.316	-1.828	-0.296
H5	0.029	1.222	2.111
H6	1.409	0.645	1.105
H7	-0.029	-1.222	2.111
H8	-1.409	-0.645	1.105

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5120	1.9804	2.9233	1.1004	1.0970	2.1459	2.1808
C2	1.5120		2.9233	1.9804	2.1459	2.1808	1.1004	1.0970
Br3	1.9804	2.9233		3.7110	2.5065	2.5181	3.8966	3.0458
Br4	2.9233	1.9804	3.7110		3.8966	3.0458	2.5065	2.5181
H5	1.1004	2.1459	2.5065	3.8966		1.8021	2.4449	2.5620
H6	1.0970	2.1808	2.5181	3.0458	1.8021		2.5620	3.0987
H7	2.1459	1.1004	3.8966	2.5065	2.4449	2.5620		1.8021
H8	2.1808	1.0970	3.0458	2.5181	2.5620	3.0987	1.8021

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	112.971	C1	C2	H7	109.445
C1	C2	H8	112.436	C2	C1	Br3	112.971
C2	C1	H5	109.445	C2	C1	H6	112.436
Br3	C1	H5	105.290	Br3	C1	H6	106.241
Br4	C2	H7	105.290	Br4	C2	H8	106.241
H5	C1	H6	110.184	H7	C2	H8	110.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.156
2	C	0.156
3	Br	0.187
4	Br	0.187
5	H	-0.163
6	H	-0.179
7	H	-0.163
8	H	-0.179

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	2.673	2.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.394	1.037	0.000
y	1.037	-54.374	0.000
z	0.000	0.000	-45.083

Traceless
	x	y	z
x	0.334	1.037	0.000
y	1.037	-7.136	0.000
z	0.000	0.000	6.802

Polar
3z²-r²	13.603
x²-y²	4.980
xy	1.037
xz	0.000
yz	0.000

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

	x	y	z
x	8.763	-0.730	0.000
y	-0.730	12.460	0.000
z	0.000	0.000	10.442

<r²> (average value of r²) Å²

<r²>	321.239
(<r²>)^1/2	17.923

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

using model chemistry: B97D3/aug-cc-pVDZ

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: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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