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 wB97X-D/TZVP

	hartrees
Energy at 0K	-5227.055111
Energy at 298.15K
HF Energy	-5227.055111
Nuclear repulsion energy	417.151781

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 wB97X-D/TZVP

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	3131	2990	0.00	170.00	0.05	0.10
2	A_g	1500	1432	0.00	11.98	0.73	0.85
3	A_g	1319	1260	0.00	36.79	0.48	0.64
4	A_g	1076	1028	0.00	14.53	0.68	0.81
5	A_g	698	666	0.00	83.36	0.30	0.46
6	A_g	194	186	0.00	4.21	0.36	0.53
7	A_u	3216	3072	0.20	0.00	0.00	0.00
8	A_u	1128	1077	3.76	0.00	0.00	0.00
9	A_u	769	734	3.82	0.00	0.00	0.00
10	A_u	104	99	4.61	0.00	0.00	0.00
11	B_g	3195	3051	0.00	90.52	0.75	0.86
12	B_g	1303	1244	0.00	5.95	0.75	0.86
13	B_g	960	917	0.00	4.35	0.75	0.86
14	B_u	3139	2997	6.49	0.00	0.00	0.00
15	B_u	1493	1426	8.67	0.00	0.00	0.00
16	B_u	1240	1184	63.08	0.00	0.00	0.00
17	B_u	622	594	67.02	0.00	0.00	0.00
18	B_u	186	177	6.75	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12635.3 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 12066.7 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 wB97X-D/TZVP

A	B	C
0.95494	0.01965	0.01940

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.573	0.000
C2	-0.490	-0.573	0.000
Br3	-0.490	2.267	0.000
Br4	0.490	-2.267	0.000
H5	1.113	0.576	0.889
H6	1.113	0.576	-0.889
H7	-1.113	-0.576	0.889
H8	-1.113	-0.576	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5076	1.9577	2.8396	1.0857	1.0857	2.1634	2.1634
C2	1.5076		2.8396	1.9577	2.1634	2.1634	1.0857	1.0857
Br3	1.9577	2.8396		4.6389	2.4941	2.4941	3.0433	3.0433
Br4	2.8396	1.9577	4.6389		3.0433	3.0433	2.4941	2.4941
H5	1.0857	2.1634	2.4941	3.0433		1.7789	2.5062	3.0734
H6	1.0857	2.1634	2.4941	3.0433	1.7789		3.0734	2.5062
H7	2.1634	1.0857	3.0433	2.4941	2.5062	3.0734		1.7789
H8	2.1634	1.0857	3.0433	2.4941	3.0734	2.5062	1.7789

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	109.372	C1	C2	H7	112.047
C1	C2	H8	112.047	C2	C1	Br3	109.372
C2	C1	H5	112.047	C2	C1	H6	112.047
Br3	C1	H5	106.527	Br3	C1	H6	106.527
Br4	C2	H7	106.527	Br4	C2	H8	106.527
H5	C1	H6	110.018	H7	C2	H8	110.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.209
3	Br	-0.131
4	Br	-0.131
5	H	0.170
6	H	0.170
7	H	0.170
8	H	0.170

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	-48.840	1.296	0.000
y	1.296	-56.030	0.000
z	0.000	0.000	-49.505

Traceless
	x	y	z
x	3.928	1.296	0.000
y	1.296	-6.858	0.000
z	0.000	0.000	2.930

Polar
3z²-r²	5.860
x²-y²	7.190
xy	1.296
xz	0.000
yz	0.000

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

	x	y	z
x	7.190	-2.129	0.000
y	-2.129	12.912	0.000
z	0.000	0.000	6.044

<r²> (average value of r²) Å²

<r²>	424.989
(<r²>)^1/2	20.615

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-5227.051960
Energy at 298.15K
HF Energy	-5227.051960
Nuclear repulsion energy	449.965557

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 wB97X-D/TZVP

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	3180	3037	0.03	99.39	0.75	0.86
2	A	3118	2978	14.30	244.63	0.02	0.04
3	A	1479	1412	1.27	5.11	0.69	0.82
4	A	1333	1273	23.10	5.08	0.59	0.74
5	A	1217	1162	1.79	12.04	0.75	0.86
6	A	1050	1003	0.73	2.47	0.63	0.78
7	A	922	881	7.76	5.91	0.33	0.50
8	A	575	549	8.53	16.26	0.09	0.17
9	A	233	223	1.11	1.65	0.49	0.66
10	A	79	76	0.27	1.50	0.72	0.83
11	B	3192	3048	0.77	28.37	0.75	0.86
12	B	3110	2970	2.37	43.44	0.75	0.86
13	B	1473	1407	13.21	14.04	0.75	0.86
14	B	1304	1246	72.36	1.63	0.75	0.86
15	B	1144	1092	2.83	4.28	0.75	0.86
16	B	861	822	19.98	1.65	0.75	0.86
17	B	611	583	14.66	12.51	0.75	0.86
18	B	364	348	6.32	2.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12621.8 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 12053.8 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 wB97X-D/TZVP

A	B	C
0.25689	0.03029	0.02787

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.688	1.173
C2	-0.309	-0.688	1.173
Br3	-0.309	1.815	-0.292
Br4	0.309	-1.815	-0.292
H5	0.028	1.208	2.087
H6	1.392	0.645	1.098
H7	-0.028	-1.208	2.087
H8	-1.392	-0.645	1.098

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5078	1.9495	2.9001	1.0886	1.0864	2.1310	2.1626
C2	1.5078		2.9001	1.9495	2.1310	2.1626	1.0886	1.0864
Br3	1.9495	2.9001		3.6828	2.4783	2.4890	3.8571	3.0264
Br4	2.9001	1.9495	3.6828		3.8571	3.0264	2.4783	2.4890
H5	1.0886	2.1310	2.4783	3.8571		1.7765	2.4162	2.5355
H6	1.0864	2.1626	2.4890	3.0264	1.7765		2.5355	3.0689
H7	2.1310	1.0886	3.8571	2.4783	2.4162	2.5355		1.7765
H8	2.1626	1.0864	3.0264	2.4890	2.5355	3.0689	1.7765

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	113.418	C1	C2	H7	109.258
C1	C2	H8	111.925	C2	C1	Br3	113.418
C2	C1	H5	109.258	C2	C1	H6	111.925
Br3	C1	H5	105.811	Br3	C1	H6	106.662
Br4	C2	H7	105.811	Br4	C2	H8	106.662
H5	C1	H6	109.533	H7	C2	H8	109.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	C	-0.211
3	Br	-0.116
4	Br	-0.116
5	H	0.157
6	H	0.169
7	H	0.157
8	H	0.169

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	2.725	2.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.250	0.907	0.000
y	0.907	-54.012	0.000
z	0.000	0.000	-44.949

Traceless
	x	y	z
x	0.231	0.907	0.000
y	0.907	-6.913	0.000
z	0.000	0.000	6.682

Polar
3z²-r²	13.365
x²-y²	4.762
xy	0.907
xz	0.000
yz	0.000

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

	x	y	z
x	6.477	-0.854	0.000
y	-0.854	9.727	0.000
z	0.000	0.000	8.684

<r²> (average value of r²) Å²

<r²>	316.266
(<r²>)^1/2	17.784

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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