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 B3LYP/STO-3G

	hartrees
Energy at 0K	-5169.669288
Energy at 298.15K	-5169.679381
HF Energy	-5169.669288
Nuclear repulsion energy	413.428083

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3332	2974	0.00
2	A_g	1641	1464	0.00
3	A_g	1432	1278	0.00
4	A_g	1091	973	0.00
5	A_g	792	706	0.00
6	A_g	202	180	0.00
7	A_u	3458	3086	1.02
8	A_u	1220	1089	0.18
9	A_u	793	708	3.40
10	A_u	97	86	3.13
11	B_g	3443	3073	0.00
12	B_g	1395	1245	0.00
13	B_g	1020	910	0.00
14	B_u	3340	2980	2.38
15	B_u	1652	1474	2.47
16	B_u	1333	1190	40.07
17	B_u	726	648	30.30
18	B_u	184	164	4.75

Unscaled Zero Point Vibrational Energy (zpe) 13574.7 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 12114.0 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 B3LYP/STO-3G

A	B	C
0.93886	0.01923	0.01898

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.487	0.609	0.000
C2	-0.487	-0.609	0.000
Br3	-0.487	2.293	0.000
Br4	0.487	-2.293	0.000
H5	1.134	0.576	0.895
H6	1.134	0.576	-0.895
H7	-1.134	-0.576	0.895
H8	-1.134	-0.576	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5595	1.9452	2.9015	1.1048	1.1048	2.1986	2.1986
C2	1.5595		2.9015	1.9452	2.1986	2.1986	1.1048	1.1048
Br3	1.9452	2.9015		4.6875	2.5249	2.5249	3.0741	3.0741
Br4	2.9015	1.9452	4.6875		3.0741	3.0741	2.5249	2.5249
H5	1.1048	2.1986	2.5249	3.0741		1.7897	2.5443	3.1107
H6	1.1048	2.1986	2.5249	3.0741	1.7897		3.1107	2.5443
H7	2.1986	1.1048	3.0741	2.5249	2.5443	3.1107		1.7897
H8	2.1986	1.1048	3.0741	2.5249	3.1107	2.5443	1.7897

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	111.289	C1	C2	H7	110.047
C1	C2	H8	110.047	C2	C1	Br3	111.289
C2	C1	H5	110.047	C2	C1	H6	110.047
Br3	C1	H5	108.596	Br3	C1	H6	108.596
Br4	C2	H7	108.596	Br4	C2	H8	108.596
H5	C1	H6	108.190	H7	C2	H8	108.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	-0.180
3	Br	-0.016
4	Br	-0.016
5	H	0.098
6	H	0.098
7	H	0.098
8	H	0.098

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	-44.649	1.558	0.000
y	1.558	-51.150	0.000
z	0.000	0.000	-44.817

Traceless
	x	y	z
x	3.335	1.558	0.000
y	1.558	-6.417	0.000
z	0.000	0.000	3.082

Polar
3z²-r²	6.164
x²-y²	6.501
xy	1.558
xz	0.000
yz	0.000

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

	x	y	z
x	2.606	-1.767	0.000
y	-1.767	5.964	0.000
z	0.000	0.000	1.728

<r²> (average value of r²) Å²

<r²>	430.770
(<r²>)^1/2	20.755

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-5169.667171
Energy at 298.15K
HF Energy	-5169.667171
Nuclear repulsion energy	449.254694

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 B3LYP/STO-3G

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	3433	3063	0.06	56.72	0.74	0.85
2	A	3322	2965	0.74	89.26	0.04	0.07
3	A	1638	1462	0.29	7.97	0.73	0.85
4	A	1436	1282	13.35	7.46	0.59	0.74
5	A	1295	1155	0.00	17.56	0.75	0.85
6	A	1087	970	1.23	3.70	0.75	0.85
7	A	995	888	4.54	5.91	0.58	0.73
8	A	655	584	3.72	13.61	0.11	0.20
9	A	215	192	0.68	1.14	0.45	0.62
10	A	72	64	0.32	1.07	0.74	0.85
11	B	3441	3071	0.83	20.63	0.75	0.86
12	B	3321	2964	0.78	20.12	0.75	0.86
13	B	1631	1455	2.76	22.60	0.75	0.86
14	B	1418	1266	52.21	0.86	0.75	0.86
15	B	1233	1100	0.37	7.18	0.75	0.86
16	B	918	819	8.05	1.07	0.75	0.86
17	B	700	625	5.04	9.74	0.75	0.86
18	B	375	335	3.77	2.97	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13592.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 12129.7 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 B3LYP/STO-3G

A	B	C
0.24590	0.03068	0.02804

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.723	1.201
C2	-0.295	-0.723	1.201
Br3	-0.295	1.803	-0.301
Br4	0.295	-1.803	-0.301
H5	-0.018	1.226	2.135
H6	1.399	0.678	1.190
H7	0.018	-1.226	2.135
H8	-1.399	-0.678	1.190

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5623	1.9413	2.9387	1.1063	1.1049	2.1792	2.1991
C2	1.5623		2.9387	1.9413	2.1792	2.1991	1.1063	1.1049
Br3	1.9413	2.9387		3.6541	2.5182	2.5216	3.8994	3.0982
Br4	2.9387	1.9413	3.6541		3.8994	3.0982	2.5182	2.5216
H5	1.1063	2.1792	2.5182	3.8994		1.7892	2.4523	2.5350
H6	1.1049	2.1991	2.5216	3.0982	1.7892		2.5350	3.1100
H7	2.1792	1.1063	3.8994	2.5182	2.4523	2.5350		1.7892
H8	2.1991	1.1049	3.0982	2.5216	2.5350	3.1100	1.7892

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	113.577	C1	C2	H7	108.281
C1	C2	H8	109.885	C2	C1	Br3	113.577
C2	C1	H5	108.281	C2	C1	H6	109.885
Br3	C1	H5	108.303	Br3	C1	H6	108.611
Br4	C2	H7	108.303	Br4	C2	H8	108.611
H5	C1	H6	108.034	H7	C2	H8	108.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	-0.182
3	Br	-0.013
4	Br	-0.013
5	H	0.096
6	H	0.098
7	H	0.096
8	H	0.098

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	2.149	2.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.759	0.843	0.000
y	0.843	-48.486	0.000
z	0.000	0.000	-42.294

Traceless
	x	y	z
x	0.631	0.843	0.000
y	0.843	-4.960	0.000
z	0.000	0.000	4.328

Polar
3z²-r²	8.657
x²-y²	3.727
xy	0.843
xz	0.000
yz	0.000

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

	x	y	z
x	2.046	-0.690	0.000
y	-0.690	3.687	0.000
z	0.000	0.000	3.948

<r²> (average value of r²) Å²

<r²>	312.622
(<r²>)^1/2	17.681

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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