CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C2H

¹A_g

¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-5200.720699
Energy at 298.15K
HF Energy	-5200.631438
Nuclear repulsion energy	409.669284

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/3-21G

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	3166	3166	0.00	146.71	0.08	0.16
2	A_g	1553	1553	0.00	25.30	0.75	0.86
3	A_g	1340	1340	0.00	45.06	0.46	0.63
4	A_g	1055	1055	0.00	31.52	0.62	0.77
5	A_g	675	675	0.00	87.42	0.32	0.48
6	A_g	188	188	0.00	5.98	0.40	0.57
7	A_u	3251	3251	2.47	0.00	0.00	0.00
8	A_u	1158	1158	2.25	0.00	0.00	0.00
9	A_u	782	782	8.06	0.00	0.00	0.00
10	A_u	105	105	3.99	0.00	0.00	0.00
11	B_g	3227	3227	0.00	97.24	0.75	0.86
12	B_g	1356	1356	0.00	11.58	0.75	0.86
13	B_g	948	948	0.00	16.98	0.75	0.86
14	B_u	3175	3175	6.80	0.00	0.00	0.00
15	B_u	1555	1555	15.01	0.00	0.00	0.00
16	B_u	1272	1272	52.60	0.00	0.00	0.00
17	B_u	604	604	60.69	0.00	0.00	0.00
18	B_u	180	180	6.28	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12794.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12794.4 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 B2PLYP=FULLultrafine/3-21G

A	B	C
0.93832	0.01893	0.01869

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.500	0.567	0.000
C2	-0.500	-0.567	0.000
Br3	-0.500	2.310	0.000
Br4	0.500	-2.310	0.000
H5	1.118	0.567	0.893
H6	1.118	0.567	-0.893
H7	-1.118	-0.567	0.893
H8	-1.118	-0.567	-0.893

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5124	2.0101	2.8775	1.0859	1.0859	2.1683	2.1683
C2	1.5124		2.8775	2.0101	2.1683	2.1683	1.0859	1.0859
Br3	2.0101	2.8775		4.7280	2.5409	2.5409	3.0753	3.0753
Br4	2.8775	2.0101	4.7280		3.0753	3.0753	2.5409	2.5409
H5	1.0859	2.1683	2.5409	3.0753		1.7864	2.5065	3.0780
H6	1.0859	2.1683	2.5409	3.0753	1.7864		3.0780	2.5065
H7	2.1683	1.0859	3.0753	2.5409	2.5065	3.0780		1.7864
H8	2.1683	1.0859	3.0753	2.5409	3.0780	2.5065	1.7864

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	108.731	C1	C2	H7	112.085
C1	C2	H8	112.085	C2	C1	Br3	108.731
C2	C1	H5	112.085	C2	C1	H6	112.085
Br3	C1	H5	106.457	Br3	C1	H6	106.457
Br4	C2	H7	106.457	Br4	C2	H8	106.457
H5	C1	H6	110.686	H7	C2	H8	110.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-5200.716669
Energy at 298.15K
HF Energy	-5200.627186
Nuclear repulsion energy	443.651772

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/3-21G

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	3208	3208	0.04	104.39	0.75	0.86
2	A	3146	3146	12.30	196.31	0.02	0.04
3	A	1534	1534	0.35	9.26	0.71	0.83
4	A	1369	1369	21.91	5.64	0.63	0.77
5	A	1231	1231	2.53	27.76	0.74	0.85
6	A	1042	1042	2.63	4.13	0.68	0.81
7	A	917	917	10.41	15.73	0.55	0.71
8	A	551	551	7.26	17.51	0.13	0.23
9	A	230	230	1.22	2.11	0.44	0.61
10	A	79	79	0.25	2.22	0.74	0.85
11	B	3223	3223	2.50	25.97	0.75	0.86
12	B	3138	3138	2.11	58.96	0.75	0.86
13	B	1537	1537	16.87	24.87	0.75	0.86
14	B	1341	1341	60.55	1.80	0.75	0.86
15	B	1180	1180	1.95	11.10	0.75	0.86
16	B	859	859	23.08	1.58	0.75	0.86
17	B	593	593	13.21	15.52	0.75	0.86
18	B	358	358	5.56	4.51	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12768.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12768.0 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/3-21G

A	B	C
0.24348	0.02973	0.02726

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.688	1.212
C2	-0.318	-0.688	1.212
Br3	-0.318	1.832	-0.300
Br4	0.318	-1.832	-0.300
H5	0.039	1.224	2.118
H6	1.399	0.634	1.125
H7	-0.039	-1.224	2.118
H8	-1.399	-0.634	1.125

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5151	1.9996	2.9383	1.0896	1.0865	2.1456	2.1686
C2	1.5151		2.9383	1.9996	2.1456	2.1686	1.0896	1.0865
Br3	1.9996	2.9383		3.7178	2.5192	2.5324	3.9070	3.0468
Br4	2.9383	1.9996	3.7178		3.9070	3.0468	2.5192	2.5324
H5	1.0896	2.1456	2.5192	3.9070		1.7849	2.4492	2.5509
H6	1.0865	2.1686	2.5324	3.0468	1.7849		2.5509	3.0727
H7	2.1456	1.0896	3.9070	2.5192	2.4492	2.5509		1.7849
H8	2.1686	1.0865	3.0468	2.5324	2.5509	3.0727	1.7849

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	112.718	C1	C2	H7	109.844
C1	C2	H8	111.883	C2	C1	Br3	112.718
C2	C1	H5	109.844	C2	C1	H6	111.883
Br3	C1	H5	105.448	Br3	C1	H6	106.499
Br4	C2	H7	105.448	Br4	C2	H8	106.499
H5	C1	H6	110.213	H7	C2	H8	110.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.581
2	C	-0.581
3	Br	0.059
4	Br	0.059
5	H	0.258
6	H	0.264
7	H	0.258
8	H	0.264

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	2.570	2.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.067	0.841	0.000
y	0.841	-53.301	0.000
z	0.000	0.000	-45.324

Traceless
	x	y	z
x	0.246	0.841	0.000
y	0.841	-6.105	0.000
z	0.000	0.000	5.860

Polar
3z²-r²	11.719
x²-y²	4.234
xy	0.841
xz	0.000
yz	0.000

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

	x	y	z
x	4.140	-1.106	0.000
y	-1.106	7.187	0.000
z	0.000	0.000	6.844

<r²> (average value of r²) Å²

<r²>	322.688
(<r²>)^1/2	17.964

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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