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 B1B95/6-31+G**

	hartrees
Energy at 0K	-5222.669814
Energy at 298.15K	-5222.680028
HF Energy	-5222.669814
Nuclear repulsion energy	419.727807

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3009	0.00
2	A_g	1496	1431	0.00
3	A_g	1309	1252	0.00
4	A_g	1093	1045	0.00
5	A_g	688	658	0.00
6	A_g	194	185	0.00
7	A_u	3233	3093	0.00
8	A_u	1126	1077	4.14
9	A_u	767	733	4.14
10	A_u	130	124	4.64
11	B_g	3211	3072	0.00
12	B_g	1298	1241	0.00
13	B_g	964	922	0.00
14	B_u	3153	3016	5.08
15	B_u	1490	1425	8.37
16	B_u	1227	1174	59.72
17	B_u	618	591	71.88
18	B_u	171	163	7.30

Unscaled Zero Point Vibrational Energy (zpe) 12654.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12105.5 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 B1B95/6-31+G**

A	B	C
0.95770	0.01992	0.01966

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.488	0.571	0.000
C2	-0.488	-0.571	0.000
Br3	-0.488	2.251	0.000
Br4	0.488	-2.251	0.000
H5	1.113	0.574	0.889
H6	1.113	0.574	-0.889
H7	-1.113	-0.574	0.889
H8	-1.113	-0.574	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5030	1.9433	2.8223	1.0870	1.0870	2.1606	2.1606
C2	1.5030		2.8223	1.9433	2.1606	2.1606	1.0870	1.0870
Br3	1.9433	2.8223		4.6070	2.4839	2.4839	3.0270	3.0270
Br4	2.8223	1.9433	4.6070		3.0270	3.0270	2.4839	2.4839
H5	1.0870	2.1606	2.4839	3.0270		1.7787	2.5053	3.0725
H6	1.0870	2.1606	2.4839	3.0270	1.7787		3.0725	2.5053
H7	2.1606	1.0870	3.0270	2.4839	2.5053	3.0725		1.7787
H8	2.1606	1.0870	3.0270	2.4839	3.0725	2.5053	1.7787

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	109.296	C1	C2	H7	112.062
C1	C2	H8	112.062	C2	C1	Br3	109.296
C2	C1	H5	112.062	C2	C1	H6	112.062
Br3	C1	H5	106.667	Br3	C1	H6	106.667
Br4	C2	H7	106.667	Br4	C2	H8	106.667
H5	C1	H6	109.800	H7	C2	H8	109.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.298
2	C	-0.298
3	Br	-0.128
4	Br	-0.128
5	H	0.213
6	H	0.213
7	H	0.213
8	H	0.213

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	-48.951	1.313	0.000
y	1.313	-55.968	0.000
z	0.000	0.000	-49.701

Traceless
	x	y	z
x	3.884	1.313	0.000
y	1.313	-6.642	0.000
z	0.000	0.000	2.758

Polar
3z²-r²	5.516
x²-y²	7.017
xy	1.313
xz	0.000
yz	0.000

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

	x	y	z
x	7.949	-1.744	0.000
y	-1.744	13.231	0.000
z	0.000	0.000	7.147

<r²> (average value of r²) Å²

<r²>	419.839
(<r²>)^1/2	20.490

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-5222.667170
Energy at 298.15K
HF Energy	-5222.667170
Nuclear repulsion energy	454.590952

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 B1B95/6-31+G**

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	3194	3055	0.00	94.33	0.75	0.86
2	A	3126	2991	13.29	226.89	0.02	0.04
3	A	1479	1415	0.78	4.50	0.75	0.85
4	A	1329	1271	23.38	5.99	0.40	0.57
5	A	1214	1161	1.75	11.33	0.74	0.85
6	A	1062	1016	0.22	2.82	0.65	0.79
7	A	926	885	7.87	6.97	0.23	0.37
8	A	575	550	8.77	20.60	0.06	0.12
9	A	241	230	1.10	1.41	0.18	0.31
10	A	71	68	0.21	0.65	0.72	0.84
11	B	3206	3067	0.20	29.21	0.75	0.86
12	B	3119	2983	2.06	45.90	0.75	0.86
13	B	1472	1408	15.29	13.34	0.75	0.86
14	B	1292	1236	68.37	1.19	0.75	0.86
15	B	1141	1091	2.73	2.82	0.75	0.86
16	B	863	826	19.51	1.01	0.75	0.86
17	B	606	580	16.30	9.28	0.75	0.86
18	B	369	353	6.41	2.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12641.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12092.5 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 B1B95/6-31+G**

A	B	C
0.25565	0.03127	0.02871

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.316	0.681	1.175
C2	-0.316	-0.681	1.175
Br3	-0.316	1.783	-0.292
Br4	0.316	-1.783	-0.292
H5	0.045	1.213	2.086
H6	1.399	0.628	1.089
H7	-0.045	-1.213	2.086
H8	-1.399	-0.628	1.089

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5027	1.9405	2.8681	1.0900	1.0875	2.1337	2.1601
C2	1.5027		2.8681	1.9405	2.1337	2.1601	1.0900	1.0875
Br3	1.9405	2.8681		3.6224	2.4725	2.4869	3.8355	2.9821
Br4	2.8681	1.9405	3.6224		3.8355	2.9821	2.4725	2.4869
H5	1.0900	2.1337	2.4725	3.8355		1.7811	2.4282	2.5441
H6	1.0875	2.1601	2.4869	2.9821	1.7811		2.5441	3.0675
H7	2.1337	1.0900	3.8355	2.4725	2.4282	2.5441		1.7811
H8	2.1601	1.0875	2.9821	2.4869	2.5441	3.0675	1.7811

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	112.187	C1	C2	H7	109.734
C1	C2	H8	112.011	C2	C1	Br3	112.187
C2	C1	H5	109.734	C2	C1	H6	112.011
Br3	C1	H5	105.907	Br3	C1	H6	107.032
Br4	C2	H7	105.907	Br4	C2	H8	107.032
H5	C1	H6	109.754	H7	C2	H8	109.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.290
2	C	-0.290
3	Br	-0.123
4	Br	-0.123
5	H	0.199
6	H	0.213
7	H	0.199
8	H	0.213

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	2.721	2.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.387	0.970	0.000
y	0.970	-54.205	0.000
z	0.000	0.000	-44.949

Traceless
	x	y	z
x	0.190	0.970	0.000
y	0.970	-7.037	0.000
z	0.000	0.000	6.847

Polar
3z²-r²	13.694
x²-y²	4.818
xy	0.970
xz	0.000
yz	0.000

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

	x	y	z
x	7.518	-0.744	0.000
y	-0.744	10.438	0.000
z	0.000	0.000	9.044

<r²> (average value of r²) Å²

<r²>	308.591
(<r²>)^1/2	17.567

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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