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 PBEPBE/STO-3G

	hartrees
Energy at 0K	-5168.705704
Energy at 298.15K	-5168.715723
HF Energy	-5168.705704
Nuclear repulsion energy	413.360533

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	2982	0.00
2	A_g	1599	1460	0.00
3	A_g	1387	1267	0.00
4	A_g	1072	980	0.00
5	A_g	769	703	0.00
6	A_g	198	181	0.00
7	A_u	3390	3097	1.32
8	A_u	1188	1085	0.12
9	A_u	777	710	4.27
10	A_u	92	84	3.07
11	B_g	3374	3082	0.00
12	B_g	1360	1243	0.00
13	B_g	996	910	0.00
14	B_u	3273	2990	2.94
15	B_u	1610	1471	2.80
16	B_u	1295	1183	34.58
17	B_u	708	647	34.14
18	B_u	176	161	5.24

Unscaled Zero Point Vibrational Energy (zpe) 13262.9 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 12117.0 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 PBEPBE/STO-3G

A	B	C
0.93325	0.01925	0.01900

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

Geometric Data calculated at PBEPBE/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	2.291	0.000
Br4	0.488	-2.291	0.000
H5	1.139	0.574	0.900
H6	1.139	0.574	-0.900
H7	-1.139	-0.574	0.900
H8	-1.139	-0.574	-0.900

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5595	1.9459	2.8994	1.1107	1.1107	2.2031	2.2031
C2	1.5595		2.8994	1.9459	2.2031	2.2031	1.1107	1.1107
Br3	1.9459	2.8994		4.6855	2.5307	2.5307	3.0731	3.0731
Br4	2.8994	1.9459	4.6855		3.0731	3.0731	2.5307	2.5307
H5	1.1107	2.2031	2.5307	3.0731		1.7990	2.5507	3.1213
H6	1.1107	2.2031	2.5307	3.0731	1.7990		3.1213	2.5507
H7	2.2031	1.1107	3.0731	2.5307	2.5507	3.1213		1.7990
H8	2.2031	1.1107	3.0731	2.5307	3.1213	2.5507	1.7990

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	111.134	C1	C2	H7	110.056
C1	C2	H8	110.056	C2	C1	Br3	111.134
C2	C1	H5	110.056	C2	C1	H6	110.056
Br3	C1	H5	108.679	Br3	C1	H6	108.679
Br4	C2	H7	108.679	Br4	C2	H8	108.679
H5	C1	H6	108.166	H7	C2	H8	108.166

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.190
2	C	-0.190
3	Br	-0.016
4	Br	-0.016
5	H	0.103
6	H	0.103
7	H	0.103
8	H	0.103

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	-44.538	1.512	0.000
y	1.512	-50.935	0.000
z	0.000	0.000	-44.737

Traceless
	x	y	z
x	3.298	1.512	0.000
y	1.512	-6.297	0.000
z	0.000	0.000	2.999

Polar
3z²-r²	5.999
x²-y²	6.397
xy	1.512
xz	0.000
yz	0.000

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

	x	y	z
x	2.590	-1.752	0.000
y	-1.752	6.067	0.000
z	0.000	0.000	1.716

<r²> (average value of r²) Å²

<r²>	430.430
(<r²>)^1/2	20.747

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-5168.703493
Energy at 298.15K
HF Energy	-5168.703493
Nuclear repulsion energy	448.859793

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 PBEPBE/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	3363	3072	0.08	56.27	0.74	0.85
2	A	3254	2972	1.25	94.12	0.03	0.06
3	A	1594	1456	0.09	7.72	0.71	0.83
4	A	1397	1277	12.95	8.57	0.62	0.77
5	A	1261	1152	0.01	17.46	0.74	0.85
6	A	1066	974	1.75	3.04	0.75	0.86
7	A	973	889	5.40	5.71	0.57	0.73
8	A	644	588	3.32	11.83	0.11	0.20
9	A	212	194	0.73	1.17	0.43	0.60
10	A	71	65	0.30	1.00	0.74	0.85
11	B	3372	3080	1.10	20.74	0.75	0.86
12	B	3253	2972	0.90	20.57	0.75	0.86
13	B	1587	1450	3.44	22.03	0.75	0.86
14	B	1377	1258	48.21	1.34	0.75	0.86
15	B	1203	1100	0.30	7.05	0.75	0.86
16	B	897	820	9.95	0.90	0.75	0.86
17	B	686	627	5.21	8.35	0.75	0.86
18	B	369	338	3.86	2.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13289.5 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 12141.3 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 PBEPBE/STO-3G

A	B	C
0.24563	0.03063	0.02800

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.724	1.200
C2	-0.295	-0.724	1.200
Br3	-0.295	1.805	-0.301
Br4	0.295	-1.805	-0.301
H5	-0.022	1.227	2.140
H6	1.404	0.679	1.192
H7	0.022	-1.227	2.140
H8	-1.404	-0.679	1.192

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5624	1.9417	2.9404	1.1123	1.1108	2.1823	2.2034
C2	1.5624		2.9404	1.9417	2.1823	2.2034	1.1123	1.1108
Br3	1.9417	2.9404		3.6573	2.5236	2.5264	3.9053	3.1033
Br4	2.9404	1.9417	3.6573		3.9053	3.1033	2.5236	2.5264
H5	1.1123	2.1823	2.5236	3.9053		1.7985	2.4544	2.5386
H6	1.1108	2.2034	2.5264	3.1033	1.7985		2.5386	3.1202
H7	2.1823	1.1123	3.9053	2.5236	2.4544	2.5386		1.7985
H8	2.2034	1.1108	3.1033	2.5264	2.5386	3.1202	1.7985

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	113.657	C1	C2	H7	108.171
C1	C2	H8	109.870	C2	C1	Br3	113.657
C2	C1	H5	108.171	C2	C1	H6	109.870
Br3	C1	H5	108.362	Br3	C1	H6	108.635
Br4	C2	H7	108.362	Br4	C2	H8	108.635
H5	C1	H6	107.992	H7	C2	H8	107.992

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.191
2	C	-0.191
3	Br	-0.013
4	Br	-0.013
5	H	0.101
6	H	0.103
7	H	0.101
8	H	0.103

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	2.148	2.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.668	0.826	0.000
y	0.826	-48.359	0.000
z	0.000	0.000	-42.148

Traceless
	x	y	z
x	0.586	0.826	0.000
y	0.826	-4.951	0.000
z	0.000	0.000	4.365

Polar
3z²-r²	8.730
x²-y²	3.691
xy	0.826
xz	0.000
yz	0.000

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

	x	y	z
x	2.027	-0.671	0.000
y	-0.671	3.699	0.000
z	0.000	0.000	3.904

<r²> (average value of r²) Å²

<r²>	313.053
(<r²>)^1/2	17.693

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

using model chemistry: PBEPBE/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: PBEPBE/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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