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 B1B95/6-311G*

	hartrees
Energy at 0K	-5227.531256
Energy at 298.15K	-5227.541428
HF Energy	-5227.531256
Nuclear repulsion energy	418.732299

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3141	3011	0.00
2	A_g	1502	1440	0.00
3	A_g	1308	1254	0.00
4	A_g	1091	1046	0.00
5	A_g	678	650	0.00
6	A_g	191	183	0.00
7	A_u	3226	3092	1.99
8	A_u	1129	1083	5.90
9	A_u	764	733	6.27
10	A_u	108	103	4.34
11	B_g	3203	3070	0.00
12	B_g	1306	1252	0.00
13	B_g	961	921	0.00
14	B_u	3149	3018	9.52
15	B_u	1496	1435	8.81
16	B_u	1231	1180	60.38
17	B_u	609	583	73.94
18	B_u	177	169	7.50

Unscaled Zero Point Vibrational Energy (zpe) 12633.5 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 12110.5 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 B1B95/6-311G*

A	B	C
0.95512	0.01983	0.01957

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.568	0.000
C2	-0.491	-0.568	0.000
Br3	-0.491	2.256	0.000
Br4	0.491	-2.256	0.000
H5	1.114	0.571	0.888
H6	1.114	0.571	-0.888
H7	-1.114	-0.571	0.888
H8	-1.114	-0.571	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5009	1.9530	2.8240	1.0849	1.0849	2.1590	2.1590
C2	1.5009		2.8240	1.9530	2.1590	2.1590	1.0849	1.0849
Br3	1.9530	2.8240		4.6179	2.4907	2.4907	3.0283	3.0283
Br4	2.8240	1.9530	4.6179		3.0283	3.0283	2.4907	2.4907
H5	1.0849	2.1590	2.4907	3.0283		1.7759	2.5040	3.0698
H6	1.0849	2.1590	2.4907	3.0283	1.7759		3.0698	2.5040
H7	2.1590	1.0849	3.0283	2.4907	2.5040	3.0698		1.7759
H8	2.1590	1.0849	3.0283	2.4907	3.0698	2.5040	1.7759

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	108.992	C1	C2	H7	112.214
C1	C2	H8	112.214	C2	C1	Br3	108.992
C2	C1	H5	112.214	C2	C1	H6	112.214
Br3	C1	H5	106.624	Br3	C1	H6	106.624
Br4	C2	H7	106.624	Br4	C2	H8	106.624
H5	C1	H6	109.860	H7	C2	H8	109.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.539
2	C	-0.539
3	Br	-0.036
4	Br	-0.036
5	H	0.288
6	H	0.288
7	H	0.288
8	H	0.288

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	-48.736	1.219	0.000
y	1.219	-55.602	0.000
z	0.000	0.000	-49.406

Traceless
	x	y	z
x	3.769	1.219	0.000
y	1.219	-6.531	0.000
z	0.000	0.000	2.763

Polar
3z²-r²	5.525
x²-y²	6.866
xy	1.219
xz	0.000
yz	0.000

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

	x	y	z
x	6.660	-2.076	0.000
y	-2.076	12.624	0.000
z	0.000	0.000	5.408

<r²> (average value of r²) Å²

<r²>	421.383
(<r²>)^1/2	20.528

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-5227.527675
Energy at 298.15K
HF Energy	-5227.527675
Nuclear repulsion energy	453.518605

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 B1B95/6-311G*

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	3181	3050	0.17	104.15	0.75	0.86
2	A	3121	2992	19.33	228.19	0.02	0.03
3	A	1482	1420	1.20	4.24	0.66	0.80
4	A	1332	1277	24.75	4.63	0.64	0.78
5	A	1216	1165	2.94	15.43	0.75	0.86
6	A	1055	1011	0.32	2.91	0.61	0.76
7	A	922	883	9.28	8.37	0.44	0.61
8	A	572	549	8.61	17.09	0.08	0.14
9	A	229	220	1.05	1.56	0.51	0.68
10	A	78	75	0.20	1.33	0.73	0.84
11	B	3195	3063	3.04	30.58	0.75	0.86
12	B	3112	2983	2.88	55.00	0.75	0.86
13	B	1475	1414	13.98	14.53	0.75	0.86
14	B	1300	1246	66.92	1.58	0.75	0.86
15	B	1144	1096	4.05	5.76	0.75	0.86
16	B	856	821	23.24	1.61	0.75	0.86
17	B	605	580	15.63	10.54	0.75	0.86
18	B	357	343	6.37	2.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12615.7 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 12093.4 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 B1B95/6-311G*

A	B	C
0.25396	0.03113	0.02853

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.686	1.182
C2	-0.306	-0.686	1.182
Br3	-0.306	1.790	-0.294
Br4	0.306	-1.790	-0.294
H5	0.020	1.214	2.090
H6	1.389	0.648	1.115
H7	-0.020	-1.214	2.090
H8	-1.389	-0.648	1.115

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5023	1.9427	2.8825	1.0884	1.0856	2.1305	2.1580
C2	1.5023		2.8825	1.9427	2.1305	2.1580	1.0884	1.0856
Br3	1.9427	2.8825		3.6313	2.4743	2.4829	3.8455	3.0163
Br4	2.8825	1.9427	3.6313		3.8455	3.0163	2.4743	2.4829
H5	1.0884	2.1305	2.4743	3.8455		1.7739	2.4282	2.5299
H6	1.0856	2.1580	2.4829	3.0163	1.7739		2.5299	3.0652
H7	2.1305	1.0884	3.8455	2.4743	2.4282	2.5299		1.7739
H8	2.1580	1.0856	3.0163	2.4829	2.5299	3.0652	1.7739

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	112.966	C1	C2	H7	109.611
C1	C2	H8	111.990	C2	C1	Br3	112.966
C2	C1	H5	109.611	C2	C1	H6	111.990
Br3	C1	H5	105.968	Br3	C1	H6	106.702
Br4	C2	H7	105.968	Br4	C2	H8	106.702
H5	C1	H6	109.367	H7	C2	H8	109.367

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.538
2	C	-0.538
3	Br	-0.023
4	Br	-0.023
5	H	0.275
6	H	0.287
7	H	0.275
8	H	0.287

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	2.679	2.679
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.158	0.830	0.000
y	0.830	-53.635	0.000
z	0.000	0.000	-44.828

Traceless
	x	y	z
x	0.073	0.830	0.000
y	0.830	-6.642	0.000
z	0.000	0.000	6.569

Polar
3z²-r²	13.138
x²-y²	4.477
xy	0.830
xz	0.000
yz	0.000

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

	x	y	z
x	5.890	-0.801	0.000
y	-0.801	9.183	0.000
z	0.000	0.000	8.145

<r²> (average value of r²) Å²

<r²>	309.976
(<r²>)^1/2	17.606

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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