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 TPSSh/STO-3G

	hartrees
Energy at 0K	-5169.675282
Energy at 298.15K
HF Energy	-5169.675282
Nuclear repulsion energy	413.953832

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 TPSSh/STO-3G

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	3336	3336	0.00	77.70	0.10	0.19
2	A_g	1645	1645	0.00	25.07	0.75	0.86
3	A_g	1427	1427	0.00	14.77	0.31	0.48
4	A_g	1094	1094	0.00	11.39	0.74	0.85
5	A_g	792	792	0.00	35.83	0.31	0.47
6	A_g	202	202	0.00	3.56	0.40	0.57
7	A_u	3462	3462	1.06	0.00	0.00	0.00
8	A_u	1215	1215	0.22	0.00	0.00	0.00
9	A_u	787	787	2.93	0.00	0.00	0.00
10	A_u	88	88	3.19	0.00	0.00	0.00
11	B_g	3447	3447	0.00	57.92	0.75	0.86
12	B_g	1395	1395	0.00	18.30	0.75	0.86
13	B_g	1018	1018	0.00	9.25	0.75	0.86
14	B_u	3343	3343	2.32	0.00	0.00	0.00
15	B_u	1656	1656	1.55	0.00	0.00	0.00
16	B_u	1328	1328	44.79	0.00	0.00	0.00
17	B_u	733	733	31.47	0.00	0.00	0.00
18	B_u	177	177	5.07	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13572.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13572.4 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 TPSSh/STO-3G

A	B	C
0.93707	0.01929	0.01904

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

Geometric Data calculated at TPSSh/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.488	0.608	0.000
C2	-0.488	-0.608	0.000
Br3	-0.488	2.288	0.000
Br4	0.488	-2.288	0.000
H5	1.134	0.576	0.897
H6	1.134	0.576	-0.897
H7	-1.134	-0.576	0.897
H8	-1.134	-0.576	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5582	1.9435	2.8959	1.1056	1.1056	2.1989	2.1989
C2	1.5582		2.8959	1.9435	2.1989	2.1989	1.1056	1.1056
Br3	1.9435	2.8959		4.6797	2.5232	2.5232	3.0703	3.0703
Br4	2.8959	1.9435	4.6797		3.0703	3.0703	2.5232	2.5232
H5	1.1056	2.1989	2.5232	3.0703		1.7930	2.5440	3.1124
H6	1.1056	2.1989	2.5232	3.0703	1.7930		3.1124	2.5440
H7	2.1989	1.1056	3.0703	2.5232	2.5440	3.1124		1.7930
H8	2.1989	1.1056	3.0703	2.5232	3.1124	2.5440	1.7930

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	111.107	C1	C2	H7	110.108
C1	C2	H8	110.108	C2	C1	Br3	111.107
C2	C1	H5	110.108	C2	C1	H6	110.108
Br3	C1	H5	108.545	Br3	C1	H6	108.545
Br4	C2	H7	108.545	Br4	C2	H8	108.545
H5	C1	H6	108.359	H7	C2	H8	108.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.167
2	C	-0.167
3	Br	-0.021
4	Br	-0.021
5	H	0.094
6	H	0.094
7	H	0.094
8	H	0.094

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

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

	x	y	z
x	2.601	-1.756	0.000
y	-1.756	5.971	0.000
z	0.000	0.000	1.732

<r²> (average value of r²) Å²

<r²>	429.534
(<r²>)^1/2	20.725

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/STO-3G

	hartrees
Energy at 0K	-5169.673029
Energy at 298.15K
HF Energy	-5169.673029
Nuclear repulsion energy	449.367237

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 TPSSh/STO-3G

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	3438	3438	0.07	57.36	0.74	0.85
2	A	3327	3327	0.67	91.76	0.04	0.07
3	A	1643	1643	0.65	8.05	0.72	0.84
4	A	1435	1435	14.57	7.88	0.61	0.76
5	A	1291	1291	0.02	17.60	0.75	0.85
6	A	1089	1089	1.26	3.82	0.75	0.85
7	A	993	993	4.29	5.97	0.58	0.73
8	A	656	656	3.74	13.31	0.11	0.20
9	A	214	214	0.66	1.15	0.44	0.61
10	A	71	71	0.32	1.04	0.74	0.85
11	B	3446	3446	0.91	20.79	0.75	0.86
12	B	3326	3326	0.68	20.54	0.75	0.86
13	B	1634	1634	1.83	22.84	0.75	0.86
14	B	1415	1415	58.11	1.12	0.75	0.86
15	B	1229	1229	0.44	7.25	0.75	0.86
16	B	915	915	7.68	1.04	0.75	0.86
17	B	701	701	5.05	9.51	0.75	0.86
18	B	373	373	3.80	2.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13597.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13597.6 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 TPSSh/STO-3G

A	B	C
0.24698	0.03065	0.02803

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

Geometric Data calculated at TPSSh/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.723	1.197
C2	-0.295	-0.723	1.197
Br3	-0.295	1.804	-0.300
Br4	0.295	-1.804	-0.300
H5	-0.021	1.225	2.133
H6	1.400	0.679	1.187
H7	0.021	-1.225	2.133
H8	-1.400	-0.679	1.187

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5615	1.9387	2.9374	1.1072	1.1058	2.1777	2.1994
C2	1.5615		2.9374	1.9387	2.1777	2.1994	1.1072	1.1058
Br3	1.9387	2.9374		3.6562	2.5157	2.5194	3.8975	3.0982
Br4	2.9374	1.9387	3.6562		3.8975	3.0982	2.5157	2.5194
H5	1.1072	2.1777	2.5157	3.8975		1.7916	2.4494	2.5337
H6	1.1058	2.1994	2.5194	3.0982	1.7916		2.5337	3.1116
H7	2.1777	1.1072	3.8975	2.5157	2.4494	2.5337		1.7916
H8	2.1994	1.1058	3.0982	2.5194	2.5337	3.1116	1.7916

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	113.677	C1	C2	H7	108.167
C1	C2	H8	109.920	C2	C1	Br3	113.677
C2	C1	H5	108.167	C2	C1	H6	109.920
Br3	C1	H5	108.243	Br3	C1	H6	108.573
Br4	C2	H7	108.243	Br4	C2	H8	108.573
H5	C1	H6	108.110	H7	C2	H8	108.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	-0.169
3	Br	-0.016
4	Br	-0.016
5	H	0.092
6	H	0.094
7	H	0.092
8	H	0.094

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	2.172	2.172
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	2.044	-0.683	0.000
y	-0.683	3.683	0.000
z	0.000	0.000	3.921

<r²> (average value of r²) Å²

<r²>	312.769
(<r²>)^1/2	17.685

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

using model chemistry: TPSSh/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: TPSSh/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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