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 HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5222.845958
Energy at 298.15K
HF Energy	-5222.845958
Nuclear repulsion energy	417.748280

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 HF/6-311+G(3df,2p)

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	3262	2964	0.00	133.74	0.04	0.08
2	A_g	1616	1468	0.00	7.02	0.64	0.78
3	A_g	1418	1288	0.00	51.57	0.29	0.45
4	A_g	1126	1023	0.00	6.62	0.74	0.85
5	A_g	726	659	0.00	94.28	0.26	0.41
6	A_g	203	185	0.00	6.74	0.23	0.37
7	A_u	3345	3039	0.22	0.00	0.00	0.00
8	A_u	1204	1094	1.98	0.00	0.00	0.00
9	A_u	810	736	2.83	0.00	0.44	0.00
10	A_u	109	99	5.89	0.00	0.56	0.72
11	B_g	3321	3017	0.00	68.13	0.75	0.86
12	B_g	1397	1269	0.00	2.28	0.75	0.86
13	B_g	1035	940	0.00	0.98	0.75	0.86
14	B_u	3267	2969	10.81	0.00	0.00	0.00
15	B_u	1608	1461	9.40	0.00	0.00	0.00
16	B_u	1327	1206	85.84	0.00	0.00	0.00
17	B_u	637	579	100.46	0.00	0.00	0.00
18	B_u	196	178	6.92	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13302.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 12086.7 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 HF/6-311+G(3df,2p)

A	B	C
0.96218	0.01968	0.01943

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.574	0.000
C2	-0.490	-0.574	0.000
Br3	-0.490	2.265	0.000
Br4	0.490	-2.265	0.000
H5	1.105	0.581	0.882
H6	1.105	0.581	-0.882
H7	-1.105	-0.581	0.882
H8	-1.105	-0.581	-0.882

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5084	1.9548	2.8389	1.0750	1.0750	2.1571	2.1571
C2	1.5084		2.8389	1.9548	2.1571	2.1571	1.0750	1.0750
Br3	1.9548	2.8389		4.6352	2.4810	2.4810	3.0428	3.0428
Br4	2.8389	1.9548	4.6352		3.0428	3.0428	2.4810	2.4810
H5	1.0750	2.1571	2.4810	3.0428		1.7635	2.4964	3.0565
H6	1.0750	2.1571	2.4810	3.0428	1.7635		3.0565	2.4964
H7	2.1571	1.0750	3.0428	2.4810	2.4964	3.0565		1.7635
H8	2.1571	1.0750	3.0428	2.4810	3.0565	2.4964	1.7635

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	109.437	C1	C2	H7	112.140
C1	C2	H8	112.140	C2	C1	Br3	109.437
C2	C1	H5	112.140	C2	C1	H6	112.140
Br3	C1	H5	106.283	Br3	C1	H6	106.283
Br4	C2	H7	106.283	Br4	C2	H8	106.283
H5	C1	H6	110.218	H7	C2	H8	110.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.210
2	C	-0.210
3	Br	-0.135
4	Br	-0.135
5	H	0.172
6	H	0.172
7	H	0.172
8	H	0.172

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	-49.365	1.857	0.000
y	1.857	-57.760	0.000
z	0.000	0.000	-49.981

Traceless
	x	y	z
x	4.506	1.857	0.000
y	1.857	-8.087	0.000
z	0.000	0.000	3.581

Polar
3z²-r²	7.163
x²-y²	8.395
xy	1.857
xz	0.000
yz	0.000

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

	x	y	z
x	8.664	-1.752	0.000
y	-1.752	13.714	0.000
z	0.000	0.000	7.826

<r²> (average value of r²) Å²

<r²>	424.871
(<r²>)^1/2	20.612

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-5222.841900
Energy at 298.15K
HF Energy	-5222.841900
Nuclear repulsion energy	449.682541

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 HF/6-311+G(3df,2p)

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	3302	3000	0.03	76.79	0.75	0.86
2	A	3243	2947	21.95	203.18	0.03	0.06
3	A	1598	1452	0.23	4.18	0.61	0.75
4	A	1432	1301	27.32	5.54	0.10	0.18
5	A	1303	1184	0.70	4.09	0.71	0.83
6	A	1107	1006	0.75	1.54	0.68	0.81
7	A	984	894	8.85	4.17	0.20	0.33
8	A	595	540	13.65	30.45	0.06	0.11
9	A	243	221	1.55	1.39	0.20	0.33
10	A	83	76	0.39	0.96	0.61	0.76
11	B	3315	3012	1.51	20.36	0.75	0.86
12	B	3231	2936	3.41	31.10	0.75	0.86
13	B	1592	1446	11.64	7.69	0.75	0.86
14	B	1400	1272	92.73	5.42	0.75	0.86
15	B	1222	1111	1.36	0.94	0.75	0.86
16	B	927	842	17.34	1.13	0.75	0.86
17	B	632	574	25.62	13.59	0.75	0.86
18	B	382	347	8.11	2.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13294.5 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 12079.4 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 HF/6-311+G(3df,2p)

A	B	C
0.26277	0.02995	0.02766

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.315	0.686	1.157
C2	-0.315	-0.686	1.157
Br3	-0.315	1.825	-0.288
Br4	0.315	-1.825	-0.288
H5	0.049	1.200	2.066
H6	1.386	0.640	1.066
H7	-0.049	-1.200	2.066
H8	-1.386	-0.640	1.066

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5101	1.9446	2.8971	1.0784	1.0757	2.1256	2.1589
C2	1.5101		2.8971	1.9446	2.1256	2.1589	1.0784	1.0757
Br3	1.9446	2.8971		3.7047	2.4628	2.4763	3.8428	3.0093
Br4	2.8971	1.9446	3.7047		3.8428	3.0093	2.4628	2.4763
H5	1.0784	2.1256	2.4628	3.8428		1.7616	2.4024	2.5389
H6	1.0757	2.1589	2.4763	3.0093	1.7616		2.5389	3.0533
H7	2.1256	1.0784	3.8428	2.4628	2.4024	2.5389		1.7616
H8	2.1589	1.0757	3.0093	2.4763	2.5389	3.0533	1.7616

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	113.388	C1	C2	H7	109.271
C1	C2	H8	112.126	C2	C1	Br3	113.388
C2	C1	H5	109.271	C2	C1	H6	112.126
Br3	C1	H5	105.500	Br3	C1	H6	106.575
Br4	C2	H7	105.500	Br4	C2	H8	106.575
H5	C1	H6	109.727	H7	C2	H8	109.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	-0.177
3	Br	-0.140
4	Br	-0.140
5	H	0.155
6	H	0.162
7	H	0.155
8	H	0.162

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	2.906	2.906
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.730	1.238	0.000
y	1.238	-55.266	0.000
z	0.000	0.000	-45.505

Traceless
	x	y	z
x	0.655	1.238	0.000
y	1.238	-7.648	0.000
z	0.000	0.000	6.993

Polar
3z²-r²	13.987
x²-y²	5.536
xy	1.238
xz	0.000
yz	0.000

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

	x	y	z
x	8.124	-0.759	0.000
y	-0.759	11.151	0.000
z	0.000	0.000	9.605

<r²> (average value of r²) Å²

<r²>	318.564
(<r²>)^1/2	17.848

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

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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