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/6-311G**

	hartrees
Energy at 0K	-5222.828329
Energy at 298.15K	-5222.838670
HF Energy	-5222.828329
Nuclear repulsion energy	416.997794

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3272	2973	0.00
2	A_g	1616	1468	0.00
3	A_g	1426	1295	0.00
4	A_g	1129	1025	0.00
5	A_g	725	659	0.00
6	A_g	203	185	0.00
7	A_u	3356	3049	2.23
8	A_u	1211	1101	4.18
9	A_u	814	739	3.97
10	A_u	111	100	5.96
11	B_g	3334	3029	0.00
12	B_g	1400	1272	0.00
13	B_g	1039	944	0.00
14	B_u	3277	2977	13.87
15	B_u	1605	1458	8.16
16	B_u	1335	1213	102.03
17	B_u	634	576	105.23
18	B_u	197	179	7.46

Unscaled Zero Point Vibrational Energy (zpe) 13341.0 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12120.3 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/6-311G**

A	B	C
0.95911	0.01961	0.01936

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.574	0.000
C2	-0.491	-0.574	0.000
Br3	-0.491	2.269	0.000
Br4	0.491	-2.269	0.000
H5	1.106	0.582	0.884
H6	1.106	0.582	-0.884
H7	-1.106	-0.582	0.884
H8	-1.106	-0.582	-0.884

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5109	1.9585	2.8439	1.0768	1.0768	2.1605	2.1605
C2	1.5109		2.8439	1.9585	2.1605	2.1605	1.0768	1.0768
Br3	1.9585	2.8439		4.6437	2.4852	2.4852	3.0481	3.0481
Br4	2.8439	1.9585	4.6437		3.0481	3.0481	2.4852	2.4852
H5	1.0768	2.1605	2.4852	3.0481		1.7671	2.4997	3.0613
H6	1.0768	2.1605	2.4852	3.0481	1.7671		3.0613	2.4997
H7	2.1605	1.0768	3.0481	2.4852	2.4997	3.0613		1.7671
H8	2.1605	1.0768	3.0481	2.4852	3.0613	2.4997	1.7671

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	112.125
C1	C2	H8	112.125	C2	C1	Br3	109.437
C2	C1	H5	112.125	C2	C1	H6	112.125
Br3	C1	H5	106.266	Br3	C1	H6	106.266
Br4	C2	H7	106.266	Br4	C2	H8	106.266
H5	C1	H6	110.281	H7	C2	H8	110.281

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	-0.229
3	Br	-0.106
4	Br	-0.106
5	H	0.168
6	H	0.168
7	H	0.168
8	H	0.168

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	-49.324	1.729	0.000
y	1.729	-57.867	0.000
z	0.000	0.000	-49.979

Traceless
	x	y	z
x	4.599	1.729	0.000
y	1.729	-8.215	0.000
z	0.000	0.000	3.616

Polar
3z²-r²	7.232
x²-y²	8.542
xy	1.729
xz	0.000
yz	0.000

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

	x	y	z
x	6.514	-2.205	0.000
y	-2.205	12.050	0.000
z	0.000	0.000	5.242

<r²> (average value of r²) Å²

<r²>	426.307
(<r²>)^1/2	20.647

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-5222.824139
Energy at 298.15K
HF Energy	-5222.824139
Nuclear repulsion energy	448.697562

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/6-311G**

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	3315	3012	0.20	100.01	0.75	0.86
2	A	3254	2957	26.55	205.27	0.03	0.06
3	A	1598	1452	0.15	5.67	0.55	0.71
4	A	1439	1307	36.38	3.37	0.39	0.56
5	A	1309	1189	2.57	10.95	0.75	0.86
6	A	1109	1007	0.33	2.75	0.72	0.84
7	A	986	895	10.16	7.73	0.43	0.60
8	A	592	538	16.34	26.22	0.09	0.16
9	A	243	221	1.40	1.78	0.45	0.62
10	A	84	76	0.39	1.71	0.72	0.84
11	B	3327	3023	3.47	24.52	0.75	0.86
12	B	3243	2946	3.85	44.99	0.75	0.86
13	B	1589	1444	9.38	12.97	0.75	0.86
14	B	1407	1278	102.40	4.03	0.75	0.86
15	B	1227	1115	3.73	4.74	0.75	0.86
16	B	927	842	20.31	1.89	0.75	0.86
17	B	629	572	28.45	18.84	0.75	0.86
18	B	382	347	8.42	3.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13329.2 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12109.6 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 HF/6-311G**

A	B	C
0.26154	0.02982	0.02753

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

Geometric Data calculated at HF/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.315	0.688	1.160
C2	-0.315	-0.688	1.160
Br3	-0.315	1.830	-0.289
Br4	0.315	-1.830	-0.289
H5	0.046	1.201	2.071
H6	1.387	0.642	1.071
H7	-0.046	-1.201	2.071
H8	-1.387	-0.642	1.071

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5125	1.9488	2.9042	1.0802	1.0774	2.1282	2.1616
C2	1.5125		2.9042	1.9488	2.1282	2.1616	1.0802	1.0774
Br3	1.9488	2.9042		3.7129	2.4684	2.4811	3.8507	3.0177
Br4	2.9042	1.9488	3.7129		3.8507	3.0177	2.4684	2.4811
H5	1.0802	2.1282	2.4684	3.8507		1.7646	2.4047	2.5402
H6	1.0774	2.1616	2.4811	3.0177	1.7646		2.5402	3.0573
H7	2.1282	1.0802	3.8507	2.4684	2.4047	2.5402		1.7646
H8	2.1616	1.0774	3.0177	2.4811	2.5402	3.0573	1.7646

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	113.479	C1	C2	H7	109.202
C1	C2	H8	112.062	C2	C1	Br3	113.479
C2	C1	H5	109.202	C2	C1	H6	112.062
Br3	C1	H5	105.543	Br3	C1	H6	106.563
Br4	C2	H7	105.543	Br4	C2	H8	106.563
H5	C1	H6	109.746	H7	C2	H8	109.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.231
2	C	-0.231
3	Br	-0.090
4	Br	-0.090
5	H	0.154
6	H	0.167
7	H	0.154
8	H	0.167

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	2.995	2.995
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.695	1.108	0.000
y	1.108	-55.167	0.000
z	0.000	0.000	-45.424

Traceless
	x	y	z
x	0.601	1.108	0.000
y	1.108	-7.608	0.000
z	0.000	0.000	7.007

Polar
3z²-r²	14.014
x²-y²	5.472
xy	1.108
xz	0.000
yz	0.000

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

	x	y	z
x	5.757	-0.922	0.000
y	-0.922	8.903	0.000
z	0.000	0.000	7.944

<r²> (average value of r²) Å²

<r²>	319.806
(<r²>)^1/2	17.883

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

using model chemistry: HF/6-311G**

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: HF/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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