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 B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-5226.223801
Energy at 298.15K
HF Energy	-5225.926392
Nuclear repulsion energy	417.443212

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 B2PLYP=FULLultrafine/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	3132	2992	0.00	156.93	0.04	0.08
2	A_g	1501	1434	0.00	9.51	0.74	0.85
3	A_g	1296	1238	0.00	35.06	0.44	0.61
4	A_g	1077	1029	0.00	11.57	0.71	0.83
5	A_g	677	647	0.00	90.27	0.27	0.42
6	A_g	191	182	0.00	4.39	0.28	0.44
7	A_u	3210	3067	0.20	0.00	0.00	0.00
8	A_u	1115	1066	3.19	0.00	0.00	0.00
9	A_u	765	731	3.82	0.00	0.00	0.00
10	A_u	105	100	4.39	0.00	0.00	0.00
11	B_g	3187	3045	0.00	78.30	0.75	0.86
12	B_g	1301	1243	0.00	2.12	0.75	0.86
13	B_g	955	912	0.00	3.29	0.75	0.86
14	B_u	3141	3001	6.16	0.00	0.00	0.00
15	B_u	1499	1432	7.26	0.00	0.00	0.00
16	B_u	1222	1167	55.08	0.00	0.00	0.00
17	B_u	605	578	66.79	0.00	0.00	0.00
18	B_u	180	172	6.34	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12578.7 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 12017.7 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 B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
0.95455	0.01969	0.01944

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.568	0.000
C2	-0.492	-0.568	0.000
Br3	-0.492	2.264	0.000
Br4	0.492	-2.264	0.000
H5	1.111	0.574	0.888
H6	1.111	0.574	-0.888
H7	-1.111	-0.574	0.888
H8	-1.111	-0.574	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5035	1.9609	2.8326	1.0820	1.0820	2.1591	2.1591
C2	1.5035		2.8326	1.9609	2.1591	2.1591	1.0820	1.0820
Br3	1.9609	2.8326		4.6344	2.4931	2.4931	3.0373	3.0373
Br4	2.8326	1.9609	4.6344		3.0373	3.0373	2.4931	2.4931
H5	1.0820	2.1591	2.4931	3.0373		1.7752	2.5006	3.0666
H6	1.0820	2.1591	2.4931	3.0373	1.7752		3.0666	2.5006
H7	2.1591	1.0820	3.0373	2.4931	2.5006	3.0666		1.7752
H8	2.1591	1.0820	3.0373	2.4931	3.0666	2.5006	1.7752

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	108.981	C1	C2	H7	112.221
C1	C2	H8	112.221	C2	C1	Br3	108.981
C2	C1	H5	112.221	C2	C1	H6	112.221
Br3	C1	H5	106.421	Br3	C1	H6	106.421
Br4	C2	H7	106.421	Br4	C2	H8	106.421
H5	C1	H6	110.233	H7	C2	H8	110.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.178
3	Br	-0.124
4	Br	-0.124
5	H	0.151
6	H	0.151
7	H	0.151
8	H	0.151

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	-49.248	1.347	0.000
y	1.347	-56.227	0.000
z	0.000	0.000	-49.801

Traceless
	x	y	z
x	3.766	1.347	0.000
y	1.347	-6.702	0.000
z	0.000	0.000	2.936

Polar
3z²-r²	5.873
x²-y²	6.979
xy	1.347
xz	0.000
yz	0.000

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

	x	y	z
x	7.689	-1.942	0.000
y	-1.942	13.549	0.000
z	0.000	0.000	6.536

<r²> (average value of r²) Å²

<r²>	424.368
(<r²>)^1/2	20.600

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-5226.220251
Energy at 298.15K
HF Energy	-5225.922436
Nuclear repulsion energy	451.570078

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 B2PLYP=FULLultrafine/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	3167	3026	0.00	88.71	0.75	0.86
2	A	3113	2974	15.26	237.44	0.02	0.03
3	A	1482	1416	0.44	3.46	0.71	0.83
4	A	1321	1262	19.85	2.60	0.36	0.53
5	A	1203	1149	1.81	8.15	0.74	0.85
6	A	1046	1000	0.93	1.68	0.67	0.80
7	A	918	877	7.34	5.62	0.38	0.55
8	A	566	541	7.41	19.17	0.06	0.11
9	A	230	220	1.13	1.53	0.43	0.60
10	A	80	76	0.22	1.15	0.70	0.82
11	B	3181	3039	1.04	25.29	0.75	0.86
12	B	3105	2967	2.14	46.34	0.75	0.86
13	B	1479	1413	11.29	10.44	0.75	0.86
14	B	1292	1234	64.79	3.37	0.75	0.86
15	B	1135	1084	1.99	3.20	0.75	0.86
16	B	857	819	17.38	1.22	0.75	0.86
17	B	600	573	14.49	9.27	0.75	0.86
18	B	358	342	5.80	2.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12565.7 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 12005.2 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 B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
0.25476	0.03070	0.02820

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.685	1.180
C2	-0.311	-0.685	1.180
Br3	-0.311	1.802	-0.293
Br4	0.311	-1.802	-0.293
H5	0.031	1.213	2.086
H6	1.390	0.642	1.100
H7	-0.031	-1.213	2.086
H8	-1.390	-0.642	1.100

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5050	1.9503	2.8909	1.0855	1.0828	2.1310	2.1587
C2	1.5050		2.8909	1.9503	2.1310	2.1587	1.0855	1.0828
Br3	1.9503	2.8909		3.6572	2.4752	2.4854	3.8510	3.0130
Br4	2.8909	1.9503	3.6572		3.8510	3.0130	2.4752	2.4854
H5	1.0855	2.1310	2.4752	3.8510		1.7739	2.4264	2.5360
H6	1.0828	2.1587	2.4854	3.0130	1.7739		2.5360	3.0617
H7	2.1310	1.0855	3.8510	2.4752	2.4264	2.5360		1.7739
H8	2.1587	1.0828	3.0130	2.4854	2.5360	3.0617	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	112.948	C1	C2	H7	109.633
C1	C2	H8	112.027	C2	C1	Br3	112.948
C2	C1	H5	109.633	C2	C1	H6	112.027
Br3	C1	H5	105.685	Br3	C1	H6	106.521
Br4	C2	H7	105.685	Br4	C2	H8	106.521
H5	C1	H6	109.787	H7	C2	H8	109.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.186
2	C	-0.186
3	Br	-0.105
4	Br	-0.105
5	H	0.145
6	H	0.146
7	H	0.145
8	H	0.146

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	2.600	2.600
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.595	0.909	0.000
y	0.909	-54.201	0.000
z	0.000	0.000	-45.470

Traceless
	x	y	z
x	0.241	0.909	0.000
y	0.909	-6.669	0.000
z	0.000	0.000	6.428

Polar
3z²-r²	12.856
x²-y²	4.606
xy	0.909
xz	0.000
yz	0.000

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

	x	y	z
x	6.975	-0.764	0.000
y	-0.764	10.349	0.000
z	0.000	0.000	9.001

<r²> (average value of r²) Å²

<r²>	313.427
(<r²>)^1/2	17.704

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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