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/cc-pVDZ

	hartrees
Energy at 0K	-5226.192419
Energy at 298.15K
HF Energy	-5226.192419
Nuclear repulsion energy	417.879333

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/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	3127	3007	0.00	173.11	0.05	0.10
2	A_g	1465	1409	0.00	12.84	0.74	0.85
3	A_g	1271	1222	0.00	31.24	0.54	0.70
4	A_g	1095	1053	0.00	11.35	0.72	0.83
5	A_g	685	659	0.00	75.37	0.28	0.44
6	A_g	193	186	0.00	4.05	0.34	0.51
7	A_u	3218	3094	0.05	0.00	0.75	0.86
8	A_u	1091	1049	3.42	0.00	0.00	0.00
9	A_u	758	728	5.53	0.00	0.00	0.00
10	A_u	104	100	4.08	0.00	0.00	0.00
11	B_g	3196	3073	0.00	100.07	0.75	0.86
12	B_g	1272	1223	0.00	4.59	0.75	0.86
13	B_g	937	900	0.00	7.39	0.75	0.86
14	B_u	3133	3012	5.08	0.00	0.05	0.10
15	B_u	1453	1397	7.78	0.00	0.00	0.00
16	B_u	1189	1144	50.02	0.00	0.53	0.00
17	B_u	617	594	69.96	0.00	0.00	0.00
18	B_u	180	173	6.66	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12492.1 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 12011.2 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 PBE1PBE/cc-pVDZ

A	B	C
0.94717	0.01976	0.01950

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.571	0.000
C2	-0.491	-0.571	0.000
Br3	-0.491	2.260	0.000
Br4	0.491	-2.260	0.000
H5	1.121	0.575	0.897
H6	1.121	0.575	-0.897
H7	-1.121	-0.575	0.897
H8	-1.121	-0.575	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5057	1.9534	2.8312	1.0966	1.0966	2.1717	2.1717
C2	1.5057		2.8312	1.9534	2.1717	2.1717	1.0966	1.0966
Br3	1.9534	2.8312		4.6256	2.4981	2.4981	3.0402	3.0402
Br4	2.8312	1.9534	4.6256		3.0402	3.0402	2.4981	2.4981
H5	1.0966	2.1717	2.4981	3.0402		1.7946	2.5199	3.0937
H6	1.0966	2.1717	2.4981	3.0402	1.7946		3.0937	2.5199
H7	2.1717	1.0966	3.0402	2.4981	2.5199	3.0937		1.7946
H8	2.1717	1.0966	3.0402	2.4981	3.0937	2.5199	1.7946

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	109.182	C1	C2	H7	112.184
C1	C2	H8	112.184	C2	C1	Br3	109.182
C2	C1	H5	112.184	C2	C1	H6	112.184
Br3	C1	H5	106.574	Br3	C1	H6	106.574
Br4	C2	H7	106.574	Br4	C2	H8	106.574
H5	C1	H6	109.829	H7	C2	H8	109.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.127
3	Br	-0.094
4	Br	-0.094
5	H	0.111
6	H	0.111
7	H	0.111
8	H	0.111

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	-48.331	1.137	0.000
y	1.137	-54.887	0.000
z	0.000	0.000	-49.022

Traceless
	x	y	z
x	3.624	1.137	0.000
y	1.137	-6.211	0.000
z	0.000	0.000	2.587

Polar
3z²-r²	5.173
x²-y²	6.556
xy	1.137
xz	0.000
yz	0.000

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

	x	y	z
x	6.484	-1.968	0.000
y	-1.968	11.996	0.000
z	0.000	0.000	5.302

<r²> (average value of r²) Å²

<r²>	422.501
(<r²>)^1/2	20.555

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-5226.189350
Energy at 298.15K
HF Energy	-5226.189350
Nuclear repulsion energy	452.374436

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/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	3179	3057	0.00	108.97	0.75	0.86
2	A	3111	2991	12.65	243.68	0.01	0.02
3	A	1438	1383	1.62	3.78	0.75	0.85
4	A	1299	1249	22.45	3.39	0.62	0.77
5	A	1193	1147	2.01	13.93	0.75	0.86
6	A	1052	1011	1.00	3.04	0.65	0.79
7	A	908	873	8.23	7.51	0.48	0.65
8	A	576	554	8.30	16.19	0.08	0.15
9	A	231	222	1.07	1.59	0.46	0.63
10	A	81	77	0.20	1.34	0.72	0.84
11	B	3191	3068	0.34	34.39	0.75	0.86
12	B	3102	2983	1.99	51.47	0.75	0.86
13	B	1430	1375	12.48	14.42	0.75	0.86
14	B	1261	1212	61.73	1.91	0.75	0.86
15	B	1115	1072	2.05	5.49	0.75	0.86
16	B	841	809	20.64	1.23	0.75	0.86
17	B	607	584	14.98	9.20	0.75	0.86
18	B	361	347	6.35	2.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12486.7 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 12005.9 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/cc-pVDZ

A	B	C
0.25340	0.03095	0.02838

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.305	0.689	1.183
C2	-0.305	-0.689	1.183
Br3	-0.305	1.795	-0.295
Br4	0.305	-1.795	-0.295
H5	0.011	1.221	2.099
H6	1.399	0.653	1.116
H7	-0.011	-1.221	2.099
H8	-1.399	-0.653	1.116

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5061	1.9439	2.8898	1.0996	1.0972	2.1410	2.1702
C2	1.5061		2.8898	1.9439	2.1410	2.1702	1.0996	1.0972
Br3	1.9439	2.8898		3.6416	2.4817	2.4898	3.8614	3.0304
Br4	2.8898	1.9439	3.6416		3.8614	3.0304	2.4817	2.4898
H5	1.0996	2.1410	2.4817	3.8614		1.7933	2.4413	2.5427
H6	1.0972	2.1702	2.4898	3.0304	1.7933		2.5427	3.0888
H7	2.1410	1.0996	3.8614	2.4817	2.4413	2.5427		1.7933
H8	2.1702	1.0972	3.0304	2.4898	2.5427	3.0888	1.7933

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	113.174	C1	C2	H7	109.520
C1	C2	H8	111.989	C2	C1	Br3	113.174
C2	C1	H5	109.520	C2	C1	H6	111.989
Br3	C1	H5	105.901	Br3	C1	H6	106.573
Br4	C2	H7	105.901	Br4	C2	H8	106.573
H5	C1	H6	109.443	H7	C2	H8	109.443

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	C	-0.130
3	Br	-0.084
4	Br	-0.084
5	H	0.104
6	H	0.110
7	H	0.104
8	H	0.110

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	2.570	2.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.756	0.778	0.000
y	0.778	-52.977	0.000
z	0.000	0.000	-44.620

Traceless
	x	y	z
x	0.042	0.778	0.000
y	0.778	-6.289	0.000
z	0.000	0.000	6.247

Polar
3z²-r²	12.494
x²-y²	4.221
xy	0.778
xz	0.000
yz	0.000

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

	x	y	z
x	5.755	-0.756	0.000
y	-0.756	8.818	0.000
z	0.000	0.000	7.933

<r²> (average value of r²) Å²

<r²>	311.262
(<r²>)^1/2	17.643

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

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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