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 PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-5226.075401
Energy at 298.15K
HF Energy	-5226.075401
Nuclear repulsion energy	413.773555

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 PBEPBEultrafine/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	3043	3008	0.00	183.12	0.04	0.08
2	A_g	1439	1423	0.00	10.97	0.75	0.86
3	A_g	1239	1224	0.00	42.32	0.50	0.67
4	A_g	1051	1039	0.00	19.69	0.64	0.78
5	A_g	631	624	0.00	132.74	0.30	0.46
6	A_g	181	179	0.00	4.39	0.37	0.54
7	A_u	3128	3092	0.15	0.00	0.00	0.00
8	A_u	1064	1052	4.18	0.00	0.00	0.00
9	A_u	744	735	4.30	0.00	0.00	0.00
10	A_u	102	100	4.07	0.00	0.00	0.00
11	B_g	3104	3069	0.00	95.21	0.75	0.86
12	B_g	1246	1232	0.00	4.29	0.75	0.86
13	B_g	911	901	0.00	4.91	0.75	0.86
14	B_u	3052	3017	4.88	0.00	0.00	0.00
15	B_u	1434	1418	7.37	0.00	0.00	0.00
16	B_u	1172	1159	54.35	0.00	0.00	0.00
17	B_u	567	560	79.40	0.00	0.00	0.00
18	B_u	171	169	8.18	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12139.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12001.3 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 PBEPBEultrafine/TZVP

A	B	C
0.93780	0.01937	0.01911

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.497	0.566	0.000
C2	-0.497	-0.566	0.000
Br3	-0.497	2.283	0.000
Br4	0.497	-2.283	0.000
H5	1.122	0.577	0.898
H6	1.122	0.577	-0.898
H7	-1.122	-0.577	0.898
H8	-1.122	-0.577	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5063	1.9843	2.8492	1.0942	1.0942	2.1754	2.1754
C2	1.5063		2.8492	1.9843	2.1754	2.1754	1.0942	1.0942
Br3	1.9843	2.8492		4.6736	2.5180	2.5180	3.0620	3.0620
Br4	2.8492	1.9843	4.6736		3.0620	3.0620	2.5180	2.5180
H5	1.0942	2.1754	2.5180	3.0620		1.7965	2.5225	3.0968
H6	1.0942	2.1754	2.5180	3.0620	1.7965		3.0968	2.5225
H7	2.1754	1.0942	3.0620	2.5180	2.5225	3.0968		1.7965
H8	2.1754	1.0942	3.0620	2.5180	3.0968	2.5225	1.7965

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	108.650	C1	C2	H7	112.587
C1	C2	H8	112.587	C2	C1	Br3	108.650
C2	C1	H5	112.587	C2	C1	H6	112.587
Br3	C1	H5	106.117	Br3	C1	H6	106.117
Br4	C2	H7	106.117	Br4	C2	H8	106.117
H5	C1	H6	110.350	H7	C2	H8	110.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.225
2	C	-0.225
3	Br	-0.123
4	Br	-0.123
5	H	0.174
6	H	0.174
7	H	0.174
8	H	0.174

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	-49.121	1.192	0.000
y	1.192	-55.881	0.000
z	0.000	0.000	-49.804

Traceless
	x	y	z
x	3.722	1.192	0.000
y	1.192	-6.419	0.000
z	0.000	0.000	2.697

Polar
3z²-r²	5.393
x²-y²	6.760
xy	1.192
xz	0.000
yz	0.000

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

	x	y	z
x	7.441	-2.209	0.000
y	-2.209	14.248	0.000
z	0.000	0.000	6.232

<r²> (average value of r²) Å²

<r²>	430.867
(<r²>)^1/2	20.757

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-5226.071558
Energy at 298.15K
HF Energy	-5226.071558
Nuclear repulsion energy	447.003515

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 PBEPBEultrafine/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	3082	3046	0.00	106.89	0.75	0.86
2	A	3020	2986	13.05	297.60	0.01	0.03
3	A	1413	1397	1.67	4.25	0.74	0.85
4	A	1267	1253	21.18	6.73	0.64	0.78
5	A	1151	1138	2.47	15.71	0.75	0.86
6	A	1013	1001	1.16	3.56	0.43	0.60
7	A	879	869	7.65	7.36	0.35	0.52
8	A	537	531	8.09	14.63	0.09	0.16
9	A	223	221	1.15	1.88	0.47	0.64
10	A	75	75	0.18	1.52	0.72	0.83
11	B	3096	3061	0.88	30.85	0.75	0.86
12	B	3012	2978	1.80	61.79	0.75	0.86
13	B	1407	1391	13.13	15.12	0.75	0.86
14	B	1235	1221	70.16	1.95	0.75	0.86
15	B	1085	1073	2.76	4.94	0.75	0.86
16	B	818	808	22.89	1.49	0.75	0.86
17	B	568	562	15.84	10.77	0.75	0.86
18	B	344	340	7.20	2.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12112.4 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 11974.3 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 PBEPBEultrafine/TZVP

A	B	C
0.25075	0.03003	0.02758

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.687	1.190
C2	-0.309	-0.687	1.190
Br3	-0.309	1.823	-0.296
Br4	0.309	-1.823	-0.296
H5	0.019	1.220	2.106
H6	1.401	0.652	1.115
H7	-0.019	-1.220	2.106
H8	-1.401	-0.652	1.115

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5077	1.9702	2.9177	1.0983	1.0951	2.1410	2.1737
C2	1.5077		2.9177	1.9702	2.1410	2.1737	1.0983	1.0951
Br3	1.9702	2.9177		3.6988	2.4982	2.5080	3.8877	3.0511
Br4	2.9177	1.9702	3.6988		3.8877	3.0511	2.4982	2.5080
H5	1.0983	2.1410	2.4982	3.8877		1.7932	2.4400	2.5497
H6	1.0951	2.1737	2.5080	3.0511	1.7932		2.5497	3.0907
H7	2.1410	1.0983	3.8877	2.4982	2.4400	2.5497		1.7932
H8	2.1737	1.0951	3.0511	2.5080	2.5497	3.0907	1.7932

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	113.386	C1	C2	H7	109.484
C1	C2	H8	112.293	C2	C1	Br3	113.386
C2	C1	H5	109.484	C2	C1	H6	112.293
Br3	C1	H5	105.448	Br3	C1	H6	106.272
Br4	C2	H7	105.448	Br4	C2	H8	106.272
H5	C1	H6	109.678	H7	C2	H8	109.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.227
2	C	-0.227
3	Br	-0.108
4	Br	-0.108
5	H	0.162
6	H	0.173
7	H	0.162
8	H	0.173

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	2.627	2.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.548	0.835	0.000
y	0.835	-54.072	0.000
z	0.000	0.000	-45.197

Traceless
	x	y	z
x	0.087	0.835	0.000
y	0.835	-6.700	0.000
z	0.000	0.000	6.613

Polar
3z²-r²	13.226
x²-y²	4.525
xy	0.835
xz	0.000
yz	0.000

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

	x	y	z
x	6.688	-0.839	0.000
y	-0.839	10.376	0.000
z	0.000	0.000	9.043

<r²> (average value of r²) Å²

<r²>	319.463
(<r²>)^1/2	17.874

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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