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/cc-pVDZ

	hartrees
Energy at 0K	-5226.977038
Energy at 298.15K
HF Energy	-5226.977038
Nuclear repulsion energy	417.123828

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/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	3122	2974	0.00	169.05	0.06	0.11
2	A_g	1476	1406	0.00	13.17	0.75	0.86
3	A_g	1293	1232	0.00	29.27	0.53	0.69
4	A_g	1082	1031	0.00	10.98	0.73	0.84
5	A_g	702	668	0.00	65.41	0.28	0.43
6	A_g	196	187	0.00	4.27	0.33	0.50
7	A_u	3212	3059	0.23	0.00	0.00	0.00
8	A_u	1106	1054	3.22	0.00	0.00	0.00
9	A_u	763	727	5.02	0.00	0.00	0.00
10	A_u	103	98	4.22	0.00	0.00	0.00
11	B_g	3191	3040	0.00	99.64	0.75	0.86
12	B_g	1283	1222	0.00	5.32	0.75	0.86
13	B_g	947	902	0.00	7.28	0.75	0.86
14	B_u	3127	2979	6.50	0.00	0.06	0.00
15	B_u	1464	1394	7.79	0.00	0.00	0.00
16	B_u	1208	1151	53.82	0.00	0.00	0.00
17	B_u	628	598	64.75	0.00	0.29	0.00
18	B_u	186	177	6.03	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12544.2 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 11949.6 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 wB97X-D/cc-pVDZ

A	B	C
0.94725	0.01967	0.01941

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.576	0.000
C2	-0.490	-0.576	0.000
Br3	-0.490	2.266	0.000
Br4	0.490	-2.266	0.000
H5	1.121	0.579	0.897
H6	1.121	0.579	-0.897
H7	-1.121	-0.579	0.897
H8	-1.121	-0.579	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5123	1.9535	2.8417	1.0963	1.0963	2.1752	2.1752
C2	1.5123		2.8417	1.9535	2.1752	2.1752	1.0963	1.0963
Br3	1.9535	2.8417		4.6364	2.4987	2.4987	3.0486	3.0486
Br4	2.8417	1.9535	4.6364		3.0486	3.0486	2.4987	2.4987
H5	1.0963	2.1752	2.4987	3.0486		1.7936	2.5224	3.0951
H6	1.0963	2.1752	2.4987	3.0486	1.7936		3.0951	2.5224
H7	2.1752	1.0963	3.0486	2.4987	2.5224	3.0951		1.7936
H8	2.1752	1.0963	3.0486	2.4987	3.0951	2.5224	1.7936

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	109.498	C1	C2	H7	112.010
C1	C2	H8	112.010	C2	C1	Br3	109.498
C2	C1	H5	112.010	C2	C1	H6	112.010
Br3	C1	H5	106.630	Br3	C1	H6	106.630
Br4	C2	H7	106.630	Br4	C2	H8	106.630
H5	C1	H6	109.779	H7	C2	H8	109.779

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.112
2	C	-0.112
3	Br	-0.099
4	Br	-0.099
5	H	0.106
6	H	0.106
7	H	0.106
8	H	0.106

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	-48.309	1.146	0.000
y	1.146	-55.008	0.000
z	0.000	0.000	-49.012

Traceless
	x	y	z
x	3.701	1.146	0.000
y	1.146	-6.347	0.000
z	0.000	0.000	2.646

Polar
3z²-r²	5.293
x²-y²	6.699
xy	1.146
xz	0.000
yz	0.000

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

	x	y	z
x	6.481	-1.985	0.000
y	-1.985	11.742	0.000
z	0.000	0.000	5.306

<r²> (average value of r²) Å²

<r²>	424.332
(<r²>)^1/2	20.599

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-5226.974298
Energy at 298.15K
HF Energy	-5226.974298
Nuclear repulsion energy	450.573559

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/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	3177	3026	0.00	106.22	0.75	0.86
2	A	3109	2962	14.69	228.18	0.02	0.03
3	A	1452	1383	1.29	3.97	0.75	0.86
4	A	1313	1250	23.32	2.91	0.59	0.74
5	A	1204	1146	1.72	13.04	0.75	0.86
6	A	1051	1001	1.18	2.61	0.69	0.82
7	A	914	871	8.27	7.22	0.47	0.64
8	A	580	552	8.30	17.25	0.08	0.15
9	A	233	222	1.04	1.64	0.45	0.62
10	A	80	77	0.24	1.43	0.72	0.84
11	B	3188	3037	0.61	32.30	0.75	0.86
12	B	3100	2953	2.42	45.88	0.75	0.86
13	B	1444	1376	12.07	14.10	0.75	0.86
14	B	1277	1216	64.76	2.01	0.75	0.86
15	B	1126	1073	1.96	5.29	0.75	0.86
16	B	849	809	19.19	1.25	0.75	0.86
17	B	614	585	14.85	10.11	0.75	0.86
18	B	365	348	6.01	3.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12537.5 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 11943.2 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 wB97X-D/cc-pVDZ

A	B	C
0.25458	0.03053	0.02805

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.691	1.178
C2	-0.306	-0.691	1.178
Br3	-0.306	1.808	-0.294
Br4	0.306	-1.808	-0.294
H5	0.015	1.217	2.098
H6	1.400	0.653	1.112
H7	-0.015	-1.217	2.098
H8	-1.400	-0.653	1.112

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5123	1.9465	2.9004	1.0987	1.0967	2.1429	2.1739
C2	1.5123		2.9004	1.9465	2.1429	2.1739	1.0987	1.0967
Br3	1.9465	2.9004		3.6669	2.4846	2.4940	3.8672	3.0380
Br4	2.9004	1.9465	3.6669		3.8672	3.0380	2.4846	2.4940
H5	1.0987	2.1429	2.4846	3.8672		1.7914	2.4345	2.5450
H6	1.0967	2.1739	2.4940	3.0380	1.7914		2.5450	3.0906
H7	2.1429	1.0987	3.8672	2.4846	2.4345	2.5450		1.7914
H8	2.1739	1.0967	3.0380	2.4940	2.5450	3.0906	1.7914

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	113.383	C1	C2	H7	109.289
C1	C2	H8	111.870	C2	C1	Br3	113.383
C2	C1	H5	109.289	C2	C1	H6	111.870
Br3	C1	H5	105.981	Br3	C1	H6	106.720
Br4	C2	H7	105.981	Br4	C2	H8	106.720
H5	C1	H6	109.369	H7	C2	H8	109.369

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.115
2	C	-0.115
3	Br	-0.089
4	Br	-0.089
5	H	0.099
6	H	0.104
7	H	0.099
8	H	0.104

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	2.590	2.590
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.738	0.792	0.000
y	0.792	-53.072	0.000
z	0.000	0.000	-44.606

Traceless
	x	y	z
x	0.101	0.792	0.000
y	0.792	-6.401	0.000
z	0.000	0.000	6.299

Polar
3z²-r²	12.598
x²-y²	4.335
xy	0.792
xz	0.000
yz	0.000

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

	x	y	z
x	5.759	-0.784	0.000
y	-0.784	8.742	0.000
z	0.000	0.000	7.912

<r²> (average value of r²) Å²

<r²>	314.371
(<r²>)^1/2	17.731

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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