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)

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Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-5225.998548
Energy at 298.15K
HF Energy	-5225.998548
Nuclear repulsion energy	413.769254

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/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	3036	3018	0.00	183.54	0.05	0.09
2	A_g	1414	1405	0.00	14.31	0.71	0.83
3	A_g	1209	1202	0.00	32.59	0.55	0.71
4	A_g	1056	1050	0.00	14.45	0.69	0.82
5	A_g	638	634	0.00	98.89	0.28	0.44
6	A_g	184	183	0.00	4.33	0.34	0.51
7	A_u	3125	3107	0.49	0.00	0.00	0.00
8	A_u	1042	1036	3.31	0.00	0.00	0.00
9	A_u	737	732	5.39	0.00	0.00	0.00
10	A_u	101	101	3.64	0.00	0.00	0.00
11	B_g	3102	3084	0.00	104.66	0.75	0.86
12	B_g	1226	1218	0.00	4.15	0.75	0.86
13	B_g	896	891	0.00	8.06	0.75	0.86
14	B_u	3043	3025	5.70	0.00	0.05	0.09
15	B_u	1403	1395	5.47	0.00	0.00	0.00
16	B_u	1138	1131	46.95	0.00	0.00	0.00
17	B_u	576	572	76.05	0.00	0.27	0.43
18	B_u	172	171	7.18	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12048.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 11978.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.93076	0.01938	0.01913

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.571	0.000
C2	-0.496	-0.571	0.000
Br3	-0.496	2.282	0.000
Br4	0.496	-2.282	0.000
H5	1.129	0.579	0.905
H6	1.129	0.579	-0.905
H7	-1.129	-0.579	0.905
H8	-1.129	-0.579	-0.905

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5125	1.9788	2.8527	1.1047	1.1047	2.1870	2.1870
C2	1.5125		2.8527	1.9788	2.1870	2.1870	1.1047	1.1047
Br3	1.9788	2.8527		4.6712	2.5228	2.5228	3.0667	3.0667
Br4	2.8527	1.9788	4.6712		3.0667	3.0667	2.5228	2.5228
H5	1.1047	2.1870	2.5228	3.0667		1.8106	2.5379	3.1175
H6	1.1047	2.1870	2.5228	3.0667	1.8106		3.1175	2.5379
H7	2.1870	1.1047	3.0667	2.5228	2.5379	3.1175		1.8106
H8	2.1870	1.1047	3.0667	2.5228	3.1175	2.5379	1.8106

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	108.862	C1	C2	H7	112.436
C1	C2	H8	112.436	C2	C1	Br3	108.862
C2	C1	H5	112.436	C2	C1	H6	112.436
Br3	C1	H5	106.327	Br3	C1	H6	106.327
Br4	C2	H7	106.327	Br4	C2	H8	106.327
H5	C1	H6	110.075	H7	C2	H8	110.075

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.103
2	C	-0.103
3	Br	-0.090
4	Br	-0.090
5	H	0.097
6	H	0.097
7	H	0.097
8	H	0.097

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	-48.391	1.029	0.000
y	1.029	-54.477	0.000
z	0.000	0.000	-49.104

Traceless
	x	y	z
x	3.400	1.029	0.000
y	1.029	-5.730	0.000
z	0.000	0.000	2.330

Polar
3z²-r²	4.659
x²-y²	6.086
xy	1.029
xz	0.000
yz	0.000

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

	x	y	z
x	6.640	-2.026	0.000
y	-2.026	12.834	0.000
z	0.000	0.000	5.436

<r²> (average value of r²) Å²

<r²>	430.065
(<r²>)^1/2	20.738

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-5225.995264
Energy at 298.15K
HF Energy	-5225.995264
Nuclear repulsion energy	447.686100

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/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	3082	3064	0.00	115.54	0.75	0.86
2	A	3016	2998	13.26	275.92	0.01	0.02
3	A	1385	1377	1.50	4.15	0.71	0.83
4	A	1245	1238	21.62	4.58	0.64	0.78
5	A	1140	1133	2.94	17.09	0.75	0.86
6	A	1012	1006	1.51	3.68	0.53	0.69
7	A	870	865	8.05	9.00	0.50	0.66
8	A	543	540	7.97	15.20	0.07	0.14
9	A	223	222	1.10	1.85	0.43	0.60
10	A	77	76	0.16	1.40	0.72	0.84
11	B	3095	3077	1.07	36.16	0.75	0.86
12	B	3007	2990	2.02	63.59	0.75	0.86
13	B	1377	1369	10.60	16.03	0.75	0.86
14	B	1207	1200	64.41	1.84	0.75	0.86
15	B	1069	1063	1.87	6.16	0.75	0.86
16	B	807	802	21.40	1.01	0.75	0.86
17	B	573	570	16.20	8.22	0.75	0.86
18	B	346	344	6.88	3.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12036.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 11966.5 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.24888	0.03027	0.02776

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.692	1.194
C2	-0.307	-0.692	1.194
Br3	-0.307	1.816	-0.297
Br4	0.307	-1.816	-0.297
H5	0.008	1.229	2.116
H6	1.410	0.659	1.126
H7	-0.008	-1.229	2.116
H8	-1.410	-0.659	1.126

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5132	1.9661	2.9176	1.1082	1.1054	2.1536	2.1851
C2	1.5132		2.9176	1.9661	2.1536	2.1851	1.1082	1.1054
Br3	1.9661	2.9176		3.6829	2.5040	2.5121	3.8969	3.0607
Br4	2.9176	1.9661	3.6829		3.8969	3.0607	2.5040	2.5121
H5	1.1082	2.1536	2.5040	3.8969		1.8083	2.4580	2.5602
H6	1.1054	2.1851	2.5121	3.0607	1.8083		2.5602	3.1121
H7	2.1536	1.1082	3.8969	2.5040	2.4580	2.5602		1.8083
H8	2.1851	1.1054	3.0607	2.5121	2.5602	3.1121	1.8083

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	113.338	C1	C2	H7	109.507
C1	C2	H8	112.180	C2	C1	Br3	113.338
C2	C1	H5	109.507	C2	C1	H6	112.180
Br3	C1	H5	105.664	Br3	C1	H6	106.342
Br4	C2	H7	105.664	Br4	C2	H8	106.342
H5	C1	H6	109.545	H7	C2	H8	109.545

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.106
2	C	-0.106
3	Br	-0.080
4	Br	-0.080
5	H	0.091
6	H	0.096
7	H	0.091
8	H	0.096

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	2.459	2.459
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.829	0.716	0.000
y	0.716	-52.786	0.000
z	0.000	0.000	-44.716

Traceless
	x	y	z
x	-0.078	0.716	0.000
y	0.716	-6.013	0.000
z	0.000	0.000	6.091

Polar
3z²-r²	12.183
x²-y²	3.957
xy	0.716
xz	0.000
yz	0.000

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

	x	y	z
x	5.892	-0.757	0.000
y	-0.757	9.262	0.000
z	0.000	0.000	8.141

<r²> (average value of r²) Å²

<r²>	317.370
(<r²>)^1/2	17.815

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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