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/6-311G*

	hartrees
Energy at 0K	-5226.000506
Energy at 298.15K
HF Energy	-5226.000506
Nuclear repulsion energy	413.979383

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/6-311G*

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	3042	3010	0.00	161.57	0.05	0.10
2	A_g	1450	1435	0.00	13.21	0.75	0.86
3	A_g	1252	1239	0.00	36.07	0.54	0.70
4	A_g	1053	1042	0.00	18.02	0.64	0.78
5	A_g	636	629	0.00	127.27	0.29	0.44
6	A_g	183	181	0.00	4.07	0.36	0.52
7	A_u	3126	3093	2.39	0.00	0.00	0.00
8	A_u	1083	1072	5.97	0.00	0.00	0.00
9	A_u	746	738	6.78	0.00	0.00	0.00
10	A_u	105	104	4.01	0.00	0.00	0.00
11	B_g	3102	3070	0.00	98.07	0.75	0.86
12	B_g	1261	1248	0.00	3.64	0.75	0.86
13	B_g	924	914	0.00	6.72	0.75	0.86
14	B_u	3051	3019	9.09	0.00	0.00	0.00
15	B_u	1446	1431	8.32	0.00	0.00	0.00
16	B_u	1183	1171	53.67	0.00	0.00	0.00
17	B_u	571	566	79.29	0.00	0.00	0.00
18	B_u	173	171	8.01	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12193.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12066.2 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 PBEPBEultrafine/6-311G*

A	B	C
0.93638	0.01939	0.01914

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.497	0.568	0.000
C2	-0.497	-0.568	0.000
Br3	-0.497	2.282	0.000
Br4	0.497	-2.282	0.000
H5	1.125	0.575	0.898
H6	1.125	0.575	-0.898
H7	-1.125	-0.575	0.898
H8	-1.125	-0.575	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5092	1.9811	2.8499	1.0955	1.0955	2.1774	2.1774
C2	1.5092		2.8499	1.9811	2.1774	2.1774	1.0955	1.0955
Br3	1.9811	2.8499		4.6707	2.5197	2.5197	3.0596	3.0596
Br4	2.8499	1.9811	4.6707		3.0596	3.0596	2.5197	2.5197
H5	1.0955	2.1774	2.5197	3.0596		1.7954	2.5261	3.0991
H6	1.0955	2.1774	2.5197	3.0596	1.7954		3.0991	2.5261
H7	2.1774	1.0955	3.0596	2.5197	2.5261	3.0991		1.7954
H8	2.1774	1.0955	3.0596	2.5197	3.0991	2.5261	1.7954

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	108.728	C1	C2	H7	112.459
C1	C2	H8	112.459	C2	C1	Br3	108.728
C2	C1	H5	112.459	C2	C1	H6	112.459
Br3	C1	H5	106.380	Br3	C1	H6	106.380
Br4	C2	H7	106.380	Br4	C2	H8	106.380
H5	C1	H6	110.057	H7	C2	H8	110.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.530
2	C	-0.530
3	Br	-0.032
4	Br	-0.032
5	H	0.281
6	H	0.281
7	H	0.281
8	H	0.281

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	-49.059	1.163	0.000
y	1.163	-55.658	0.000
z	0.000	0.000	-49.742

Traceless
	x	y	z
x	3.641	1.163	0.000
y	1.163	-6.257	0.000
z	0.000	0.000	2.616

Polar
3z²-r²	5.232
x²-y²	6.599
xy	1.163
xz	0.000
yz	0.000

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

	x	y	z
x	6.852	-2.150	0.000
y	-2.150	13.619	0.000
z	0.000	0.000	5.563

<r²> (average value of r²) Å²

<r²>	430.369
(<r²>)^1/2	20.745

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-5225.996537
Energy at 298.15K
HF Energy	-5225.996537
Nuclear repulsion energy	447.019410

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/6-311G*

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	3080	3048	0.08	108.76	0.75	0.86
2	A	3020	2988	18.30	259.80	0.02	0.03
3	A	1428	1413	1.73	3.92	0.70	0.82
4	A	1281	1267	23.43	5.92	0.66	0.79
5	A	1166	1154	3.57	18.40	0.75	0.86
6	A	1017	1006	0.71	3.71	0.45	0.62
7	A	885	876	9.70	10.19	0.44	0.61
8	A	540	534	7.77	15.32	0.07	0.14
9	A	225	222	1.16	1.93	0.45	0.62
10	A	77	76	0.18	1.44	0.73	0.84
11	B	3094	3062	3.50	31.33	0.75	0.86
12	B	3011	2980	2.66	66.40	0.75	0.86
13	B	1422	1407	14.58	15.63	0.75	0.86
14	B	1248	1235	67.62	1.70	0.75	0.86
15	B	1100	1089	3.92	6.24	0.75	0.86
16	B	824	815	25.61	1.49	0.75	0.86
17	B	572	566	17.01	9.23	0.75	0.86
18	B	346	343	6.91	2.75	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12166.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12040.2 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 PBEPBEultrafine/6-311G*

A	B	C
0.25093	0.03003	0.02758

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.689	1.189
C2	-0.309	-0.689	1.189
Br3	-0.309	1.824	-0.296
Br4	0.309	-1.824	-0.296
H5	0.020	1.220	2.108
H6	1.402	0.653	1.118
H7	-0.020	-1.220	2.108
H8	-1.402	-0.653	1.118

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5107	1.9679	2.9188	1.0996	1.0963	2.1441	2.1761
C2	1.5107		2.9188	1.9679	2.1441	2.1761	1.0996	1.0963
Br3	1.9679	2.9188		3.6989	2.4999	2.5096	3.8888	3.0546
Br4	2.9188	1.9679	3.6989		3.8888	3.0546	2.4999	2.5096
H5	1.0996	2.1441	2.4999	3.8888		1.7918	2.4401	2.5513
H6	1.0963	2.1761	2.5096	3.0546	1.7918		2.5513	3.0939
H7	2.1441	1.0996	3.8888	2.4999	2.4401	2.5513		1.7918
H8	2.1761	1.0963	3.0546	2.5096	2.5513	3.0939	1.7918

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	113.432	C1	C2	H7	109.443
C1	C2	H8	112.192	C2	C1	Br3	113.432
C2	C1	H5	109.443	C2	C1	H6	112.192
Br3	C1	H5	105.658	Br3	C1	H6	106.474
Br4	C2	H7	105.658	Br4	C2	H8	106.474
H5	C1	H6	109.370	H7	C2	H8	109.370

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.529
2	C	-0.529
3	Br	-0.020
4	Br	-0.020
5	H	0.269
6	H	0.280
7	H	0.269
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	2.620	2.620
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.481	0.793	0.000
y	0.793	-53.856	0.000
z	0.000	0.000	-45.164

Traceless
	x	y	z
x	0.029	0.793	0.000
y	0.793	-6.534	0.000
z	0.000	0.000	6.505

Polar
3z²-r²	13.010
x²-y²	4.375
xy	0.793
xz	0.000
yz	0.000

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

	x	y	z
x	6.055	-0.811	0.000
y	-0.811	9.738	0.000
z	0.000	0.000	8.374

<r²> (average value of r²) Å²

<r²>	319.444
(<r²>)^1/2	17.873

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

using model chemistry: PBEPBEultrafine/6-311G*

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/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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