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=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-5226.238804
Energy at 298.15K
HF Energy	-5225.927687
Nuclear repulsion energy	417.973061

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=FULLultrafine/aug-cc-pVTZ

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	3130	3002	0.00	157.89	0.03	0.05
2	A_g	1503	1441	0.00	6.12	0.71	0.83
3	A_g	1293	1240	0.00	49.58	0.28	0.44
4	A_g	1080	1035	0.00	8.39	0.73	0.84
5	A_g	679	651	0.00	98.78	0.24	0.39
6	A_g	191	184	0.00	4.89	0.20	0.34
7	A_u	3208	3077	0.00	0.00	0.54	0.70
8	A_u	1113	1067	2.39	0.00	0.46	0.63
9	A_u	763	732	3.22	0.00	0.55	0.71
10	A_u	102	98	4.32	0.00	0.51	0.68
11	B_g	3186	3055	0.00	67.68	0.75	0.86
12	B_g	1301	1248	0.00	1.78	0.75	0.86
13	B_g	956	917	0.00	0.83	0.75	0.86
14	B_u	3139	3010	5.25	0.00	0.16	0.27
15	B_u	1498	1436	7.23	0.00	0.65	0.79
16	B_u	1221	1171	52.94	0.00	0.73	0.85
17	B_u	607	582	67.73	0.00	0.00	0.00
18	B_u	180	172	6.28	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12573.7 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 12059.5 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.95474	0.01975	0.01949

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.567	0.000
C2	-0.492	-0.567	0.000
Br3	-0.492	2.261	0.000
Br4	0.492	-2.261	0.000
H5	1.111	0.573	0.888
H6	1.111	0.573	-0.888
H7	-1.111	-0.573	0.888
H8	-1.111	-0.573	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5021	1.9585	2.8283	1.0824	1.0824	2.1583	2.1583
C2	1.5021		2.8283	1.9585	2.1583	2.1583	1.0824	1.0824
Br3	1.9585	2.8283		4.6275	2.4914	2.4914	3.0335	3.0335
Br4	2.8283	1.9585	4.6275		3.0335	3.0335	2.4914	2.4914
H5	1.0824	2.1583	2.4914	3.0335		1.7758	2.5000	3.0665
H6	1.0824	2.1583	2.4914	3.0335	1.7758		3.0665	2.5000
H7	2.1583	1.0824	3.0335	2.4914	2.5000	3.0665		1.7758
H8	2.1583	1.0824	3.0335	2.4914	3.0665	2.5000	1.7758

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	108.917	C1	C2	H7	112.237
C1	C2	H8	112.237	C2	C1	Br3	108.917
C2	C1	H5	112.237	C2	C1	H6	112.237
Br3	C1	H5	106.436	Br3	C1	H6	106.436
Br4	C2	H7	106.436	Br4	C2	H8	106.436
H5	C1	H6	110.232	H7	C2	H8	110.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.415
2	C	-0.415
3	Br	-0.091
4	Br	-0.091
5	H	0.253
6	H	0.253
7	H	0.253
8	H	0.253

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	-49.453	1.382	0.000
y	1.382	-56.407	0.000
z	0.000	0.000	-49.989

Traceless
	x	y	z
x	3.745	1.382	0.000
y	1.382	-6.686	0.000
z	0.000	0.000	2.941

Polar
3z²-r²	5.881
x²-y²	6.954
xy	1.382
xz	0.000
yz	0.000

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

	x	y	z
x	9.301	-1.635	0.000
y	-1.635	14.720	0.000
z	0.000	0.000	8.425

<r²> (average value of r²) Å²

<r²>	423.362
(<r²>)^1/2	20.576

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-5226.235392
Energy at 298.15K
HF Energy	-5225.923774
Nuclear repulsion energy	452.009954

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=FULLultrafine/aug-cc-pVTZ

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	3167	3038	0.00	79.10	0.75	0.86
2	A	3112	2985	14.10	251.17	0.02	0.04
3	A	1482	1422	0.55	3.10	0.71	0.83
4	A	1318	1264	17.79	5.10	0.10	0.18
5	A	1205	1155	1.21	4.83	0.74	0.85
6	A	1048	1005	1.06	1.04	0.65	0.79
7	A	918	881	6.59	4.26	0.18	0.31
8	A	567	544	7.14	23.59	0.05	0.09
9	A	228	218	1.16	1.37	0.19	0.32
10	A	78	75	0.23	0.75	0.60	0.75
11	B	3180	3050	0.46	24.59	0.75	0.86
12	B	3104	2977	2.21	37.45	0.75	0.86
13	B	1479	1419	11.91	8.16	0.75	0.86
14	B	1291	1238	64.15	4.06	0.75	0.86
15	B	1135	1088	1.44	1.05	0.75	0.86
16	B	859	823	16.66	1.03	0.75	0.86
17	B	601	577	14.57	7.98	0.75	0.86
18	B	358	343	5.74	1.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12564.7 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 12050.8 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.25541	0.03076	0.02825

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.684	1.178
C2	-0.311	-0.684	1.178
Br3	-0.311	1.800	-0.293
Br4	0.311	-1.800	-0.293
H5	0.033	1.212	2.085
H6	1.390	0.641	1.095
H7	-0.033	-1.212	2.085
H8	-1.390	-0.641	1.095

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5037	1.9483	2.8873	1.0857	1.0831	2.1301	2.1583
C2	1.5037		2.8873	1.9483	2.1301	2.1583	1.0857	1.0831
Br3	1.9483	2.8873		3.6539	2.4736	2.4829	3.8478	3.0078
Br4	2.8873	1.9483	3.6539		3.8478	3.0078	2.4736	2.4829
H5	1.0857	2.1301	2.4736	3.8478		1.7749	2.4249	2.5375
H6	1.0831	2.1583	2.4829	3.0078	1.7749		2.5375	3.0617
H7	2.1301	1.0857	3.8478	2.4736	2.4249	2.5375		1.7749
H8	2.1583	1.0831	3.0078	2.4829	2.5375	3.0617	1.7749

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	112.891	C1	C2	H7	109.641
C1	C2	H8	112.074	C2	C1	Br3	112.891
C2	C1	H5	109.641	C2	C1	H6	112.074
Br3	C1	H5	105.689	Br3	C1	H6	106.456
Br4	C2	H7	105.689	Br4	C2	H8	106.456
H5	C1	H6	109.848	H7	C2	H8	109.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.421
2	C	-0.421
3	Br	-0.058
4	Br	-0.058
5	H	0.223
6	H	0.256
7	H	0.223
8	H	0.256

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	2.575	2.575
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.808	0.970	0.000
y	0.970	-54.534	0.000
z	0.000	0.000	-45.612

Traceless
	x	y	z
x	0.265	0.970	0.000
y	0.970	-6.824	0.000
z	0.000	0.000	6.559

Polar
3z²-r²	13.118
x²-y²	4.726
xy	0.970
xz	0.000
yz	0.000

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

	x	y	z
x	8.702	-0.669	0.000
y	-0.669	11.940	0.000
z	0.000	0.000	10.205

<r²> (average value of r²) Å²

<r²>	313.014
(<r²>)^1/2	17.692

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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