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 PBE1PBE/6-31G**

	hartrees
Energy at 0K	-5221.277227
Energy at 298.15K
HF Energy	-5221.277227
Nuclear repulsion energy	418.513900

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 PBE1PBE/6-31G**

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	3152	3004	0.00	138.72	0.07	0.12
2	A_g	1514	1443	0.00	14.65	0.74	0.85
3	A_g	1306	1245	0.00	30.60	0.46	0.63
4	A_g	1096	1045	0.00	10.93	0.70	0.82
5	A_g	687	654	0.00	79.74	0.28	0.44
6	A_g	194	185	0.00	4.04	0.30	0.46
7	A_u	3240	3088	0.31	0.00	0.00	0.00
8	A_u	1115	1063	3.37	0.00	0.00	0.00
9	A_u	762	726	5.04	0.00	0.00	0.00
10	A_u	105	100	4.47	0.00	0.00	0.00
11	B_g	3218	3067	0.00	89.69	0.75	0.86
12	B_g	1305	1244	0.00	7.38	0.75	0.86
13	B_g	949	905	0.00	7.25	0.75	0.86
14	B_u	3159	3011	5.44	0.00	0.07	0.00
15	B_u	1506	1435	8.19	0.00	0.00	0.00
16	B_u	1225	1168	54.08	0.00	0.00	0.00
17	B_u	618	589	71.59	0.00	0.00	0.00
18	B_u	181	173	7.29	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12665.2 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 12071.2 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 PBE1PBE/6-31G**

A	B	C
0.94664	0.01984	0.01957

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.569	0.000
C2	-0.493	-0.569	0.000
Br3	-0.493	2.255	0.000
Br4	0.493	-2.255	0.000
H5	1.117	0.571	0.893
H6	1.117	0.571	-0.893
H7	-1.117	-0.571	0.893
H8	-1.117	-0.571	-0.893

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5059	1.9537	2.8244	1.0895	1.0895	2.1657	2.1657
C2	1.5059		2.8244	1.9537	2.1657	2.1657	1.0895	1.0895
Br3	1.9537	2.8244		4.6174	2.4960	2.4960	3.0288	3.0288
Br4	2.8244	1.9537	4.6174		3.0288	3.0288	2.4960	2.4960
H5	1.0895	2.1657	2.4960	3.0288		1.7858	2.5095	3.0801
H6	1.0895	2.1657	2.4960	3.0288	1.7858		3.0801	2.5095
H7	2.1657	1.0895	3.0288	2.4960	2.5095	3.0801		1.7858
H8	2.1657	1.0895	3.0288	2.4960	3.0801	2.5095	1.7858

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	108.763	C1	C2	H7	112.116
C1	C2	H8	112.116	C2	C1	Br3	108.763
C2	C1	H5	112.116	C2	C1	H6	112.116
Br3	C1	H5	106.735	Br3	C1	H6	106.735
Br4	C2	H7	106.735	Br4	C2	H8	106.735
H5	C1	H6	110.075	H7	C2	H8	110.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.359
2	C	-0.359
3	Br	-0.120
4	Br	-0.120
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	-48.095	1.213	0.000
y	1.213	-54.962	0.000
z	0.000	0.000	-48.850

Traceless
	x	y	z
x	3.811	1.213	0.000
y	1.213	-6.489	0.000
z	0.000	0.000	2.678

Polar
3z²-r²	5.356
x²-y²	6.867
xy	1.213
xz	0.000
yz	0.000

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

	x	y	z
x	6.768	-1.798	0.000
y	-1.798	11.981	0.000
z	0.000	0.000	5.888

<r²> (average value of r²) Å²

<r²>	421.026
(<r²>)^1/2	20.519

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-5221.274824
Energy at 298.15K
HF Energy	-5221.274824
Nuclear repulsion energy	457.271169

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 PBE1PBE/6-31G**

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	3199	3049	0.02	97.37	0.75	0.86
2	A	3133	2986	13.78	201.79	0.02	0.04
3	A	1494	1424	0.44	5.76	0.69	0.82
4	A	1331	1269	24.43	4.18	0.63	0.78
5	A	1213	1156	2.04	16.22	0.75	0.86
6	A	1052	1003	0.57	3.72	0.69	0.81
7	A	924	881	7.49	6.54	0.46	0.63
8	A	579	551	9.20	17.10	0.08	0.15
9	A	230	219	1.07	0.93	0.30	0.46
10	A	88	84	0.18	0.77	0.72	0.84
11	B	3212	3062	0.98	30.61	0.75	0.86
12	B	3126	2979	1.73	54.30	0.75	0.86
13	B	1484	1415	12.33	17.25	0.75	0.86
14	B	1296	1235	56.75	0.56	0.75	0.86
15	B	1138	1085	2.29	5.54	0.75	0.86
16	B	854	814	18.71	0.95	0.75	0.86
17	B	610	581	11.96	8.89	0.75	0.86
18	B	362	345	6.97	2.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12662.9 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 12069.0 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 PBE1PBE/6-31G**

A	B	C
0.24537	0.03235	0.02943

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	0.690	1.209
C2	-0.303	-0.690	1.209
Br3	-0.303	1.753	-0.300
Br4	0.303	-1.753	-0.300
H5	-0.001	1.232	2.107
H6	1.391	0.655	1.149
H7	0.001	-1.232	2.107
H8	-1.391	-0.655	1.149

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5066	1.9432	2.8714	1.0928	1.0901	2.1431	2.1634
C2	1.5066		2.8714	1.9432	2.1431	2.1634	1.0928	1.0901
Br3	1.9432	2.8714		3.5585	2.4818	2.4851	3.8474	3.0133
Br4	2.8714	1.9432	3.5585		3.8474	3.0133	2.4818	2.4851
H5	1.0928	2.1431	2.4818	3.8474		1.7861	2.4647	2.5323
H6	1.0901	2.1634	2.4851	3.0133	1.7861		2.5323	3.0746
H7	2.1431	1.0928	3.8474	2.4818	2.4647	2.5323		1.7861
H8	2.1634	1.0901	3.0133	2.4851	2.5323	3.0746	1.7861

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	112.060	C1	C2	H7	110.047
C1	C2	H8	111.844	C2	C1	Br3	112.060
C2	C1	H5	110.047	C2	C1	H6	111.844
Br3	C1	H5	106.259	Br3	C1	H6	106.615
Br4	C2	H7	106.259	Br4	C2	H8	106.615
H5	C1	H6	109.812	H7	C2	H8	109.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.362
3	Br	-0.105
4	Br	-0.105
5	H	0.228
6	H	0.239
7	H	0.228
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	2.675	2.675
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.575	0.857	0.000
y	0.857	-52.912	0.000
z	0.000	0.000	-44.069

Traceless
	x	y	z
x	-0.085	0.857	0.000
y	0.857	-6.590	0.000
z	0.000	0.000	6.674

Polar
3z²-r²	13.349
x²-y²	4.337
xy	0.857
xz	0.000
yz	0.000

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

	x	y	z
x	6.172	-0.715	0.000
y	-0.715	9.025	0.000
z	0.000	0.000	8.110

<r²> (average value of r²) Å²

<r²>	301.847
(<r²>)^1/2	17.374

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

using model chemistry: PBE1PBE/6-31G**

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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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