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 B3PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-5227.056831
Energy at 298.15K
HF Energy	-5227.056831
Nuclear repulsion energy	417.640750

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 B3PW91/aug-cc-pVTZ

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	3110	3001	0.00	161.40	0.02	0.04
2	A_g	1481	1429	0.00	5.57	0.75	0.85
3	A_g	1274	1230	0.00	50.31	0.29	0.45
4	A_g	1075	1037	0.00	8.81	0.72	0.84
5	A_g	671	647	0.00	104.74	0.25	0.40
6	A_g	189	183	0.00	4.59	0.21	0.34
7	A_u	3193	3081	0.01	0.00	0.00	0.00
8	A_u	1099	1060	2.31	0.00	0.00	0.00
9	A_u	755	729	3.72	0.00	0.00	0.00
10	A_u	100	97	4.33	0.00	0.00	0.00
11	B_g	3169	3059	0.00	69.31	0.75	0.86
12	B_g	1282	1237	0.00	1.80	0.75	0.86
13	B_g	943	910	0.00	0.84	0.75	0.86
14	B_u	3118	3009	4.26	0.00	0.00	0.00
15	B_u	1476	1424	8.12	0.00	0.00	0.00
16	B_u	1202	1160	47.10	0.00	0.00	0.00
17	B_u	602	581	71.83	0.00	0.00	0.00
18	B_u	176	170	6.90	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12457.1 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 12022.4 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 B3PW91/aug-cc-pVTZ

A	B	C
0.95342	0.01972	0.01946

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

Geometric Data calculated at B3PW91/aug-cc-pVTZ

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	2.263	0.000
Br4	0.491	-2.263	0.000
H5	1.113	0.576	0.890
H6	1.113	0.576	-0.890
H7	-1.113	-0.576	0.890
H8	-1.113	-0.576	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5018	1.9595	2.8305	1.0857	1.0857	2.1625	2.1625
C2	1.5018		2.8305	1.9595	2.1625	2.1625	1.0857	1.0857
Br3	1.9595	2.8305		4.6311	2.4922	2.4922	3.0397	3.0397
Br4	2.8305	1.9595	4.6311		3.0397	3.0397	2.4922	2.4922
H5	1.0857	2.1625	2.4922	3.0397		1.7799	2.5073	3.0748
H6	1.0857	2.1625	2.4922	3.0397	1.7799		3.0748	2.5073
H7	2.1625	1.0857	3.0397	2.4922	2.5073	3.0748		1.7799
H8	2.1625	1.0857	3.0397	2.4922	3.0748	2.5073	1.7799

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	109.009	C1	C2	H7	112.392
C1	C2	H8	112.392	C2	C1	Br3	109.009
C2	C1	H5	112.392	C2	C1	H6	112.392
Br3	C1	H5	106.280	Br3	C1	H6	106.280
Br4	C2	H7	106.280	Br4	C2	H8	106.280
H5	C1	H6	110.112	H7	C2	H8	110.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.368
3	Br	-0.110
4	Br	-0.110
5	H	0.239
6	H	0.239
7	H	0.239
8	H	0.239

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	-48.852	1.401	0.000
y	1.401	-55.783	0.000
z	0.000	0.000	-49.417

Traceless
	x	y	z
x	3.748	1.401	0.000
y	1.401	-6.649	0.000
z	0.000	0.000	2.901

Polar
3z²-r²	5.802
x²-y²	6.931
xy	1.401
xz	0.000
yz	0.000

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

	x	y	z
x	9.308	-1.624	0.000
y	-1.624	14.887	0.000
z	0.000	0.000	8.439

<r²> (average value of r²) Å²

<r²>	423.615
(<r²>)^1/2	20.582

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-5227.053216
Energy at 298.15K
HF Energy	-5227.053216
Nuclear repulsion energy	450.987264

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 B3PW91/aug-cc-pVTZ

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	3150	3040	0.02	80.72	0.75	0.86
2	A	3091	2983	12.56	260.72	0.02	0.04
3	A	1457	1406	1.00	2.83	0.75	0.85
4	A	1302	1257	16.69	5.74	0.12	0.21
5	A	1190	1148	0.90	5.43	0.75	0.86
6	A	1040	1004	1.35	1.18	0.52	0.68
7	A	905	874	7.23	4.64	0.18	0.31
8	A	564	545	6.98	22.45	0.05	0.09
9	A	225	217	1.28	1.43	0.19	0.31
10	A	76	73	0.23	0.73	0.60	0.75
11	B	3164	3053	0.30	25.95	0.75	0.86
12	B	3083	2975	2.02	39.32	0.75	0.86
13	B	1453	1402	13.42	8.49	0.75	0.86
14	B	1271	1227	62.28	3.72	0.75	0.86
15	B	1121	1082	1.19	1.06	0.75	0.86
16	B	846	816	18.96	1.04	0.75	0.86
17	B	597	576	15.10	7.47	0.75	0.86
18	B	354	342	6.16	1.66	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12444.5 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 12010.2 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 B3PW91/aug-cc-pVTZ

A	B	C
0.25650	0.03051	0.02805

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

Geometric Data calculated at B3PW91/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.685	1.175
C2	-0.309	-0.685	1.175
Br3	-0.309	1.808	-0.292
Br4	0.309	-1.808	-0.292
H5	0.029	1.212	2.086
H6	1.392	0.646	1.095
H7	-0.029	-1.212	2.086
H8	-1.392	-0.646	1.095

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5031	1.9486	2.8927	1.0893	1.0864	2.1314	2.1618
C2	1.5031		2.8927	1.9486	2.1314	2.1618	1.0893	1.0864
Br3	1.9486	2.8927		3.6692	2.4746	2.4843	3.8543	3.0200
Br4	2.8927	1.9486	3.6692		3.8543	3.0200	2.4746	2.4843
H5	1.0893	2.1314	2.4746	3.8543		1.7778	2.4251	2.5403
H6	1.0864	2.1618	2.4843	3.0200	1.7778		2.5403	3.0696
H7	2.1314	1.0893	3.8543	2.4746	2.4251	2.5403		1.7778
H8	2.1618	1.0864	3.0200	2.4843	2.5403	3.0696	1.7778

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	113.240	C1	C2	H7	109.576
C1	C2	H8	112.197	C2	C1	Br3	113.240
C2	C1	H5	109.576	C2	C1	H6	112.197
Br3	C1	H5	105.578	Br3	C1	H6	106.388
Br4	C2	H7	105.578	Br4	C2	H8	106.388
H5	C1	H6	109.592	H7	C2	H8	109.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.364
2	C	-0.364
3	Br	-0.074
4	Br	-0.074
5	H	0.196
6	H	0.242
7	H	0.196
8	H	0.242

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	2.594	2.594
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.220	0.974	0.000
y	0.974	-53.920	0.000
z	0.000	0.000	-45.047

Traceless
	x	y	z
x	0.263	0.974	0.000
y	0.974	-6.787	0.000
z	0.000	0.000	6.523

Polar
3z²-r²	13.046
x²-y²	4.700
xy	0.974
xz	0.000
yz	0.000

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

	x	y	z
x	8.712	-0.658	0.000
y	-0.658	12.049	0.000
z	0.000	0.000	10.201

<r²> (average value of r²) Å²

<r²>	314.516
(<r²>)^1/2	17.735

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

using model chemistry: B3PW91/aug-cc-pVTZ

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: B3PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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