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

	hartrees
Energy at 0K	-5226.018216
Energy at 298.15K
HF Energy	-5226.018216
Nuclear repulsion energy	415.112447

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/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	3032	3007	0.00	159.70	0.02	0.04
2	A_g	1435	1423	0.00	5.73	0.74	0.85
3	A_g	1222	1212	0.00	52.07	0.29	0.45
4	A_g	1048	1040	0.00	10.62	0.68	0.81
5	A_g	637	632	0.00	131.58	0.26	0.41
6	A_g	183	181	0.00	4.41	0.21	0.34
7	A_u	3115	3090	0.00	0.00	0.00	0.00
8	A_u	1056	1048	2.55	0.00	0.00	0.00
9	A_u	735	729	3.77	0.00	0.00	0.00
10	A_u	99	99	4.03	0.00	0.00	0.00
11	B_g	3090	3065	0.00	74.54	0.75	0.86
12	B_g	1239	1229	0.00	1.75	0.75	0.86
13	B_g	908	901	0.00	0.87	0.75	0.86
14	B_u	3041	3016	3.42	0.00	0.00	0.00
15	B_u	1431	1419	7.61	0.00	0.00	0.00
16	B_u	1157	1147	41.77	0.00	0.00	0.00
17	B_u	575	570	75.60	0.00	0.00	0.00
18	B_u	171	169	7.27	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12087.0 cm^-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 11987.9 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/6-311+G(3df,2p)

A	B	C
0.93948	0.01950	0.01925

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.567	0.000
C2	-0.496	-0.567	0.000
Br3	-0.496	2.275	0.000
Br4	0.496	-2.275	0.000
H5	1.121	0.578	0.897
H6	1.121	0.578	-0.897
H7	-1.121	-0.578	0.897
H8	-1.121	-0.578	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5064	1.9754	2.8421	1.0935	1.0935	2.1749	2.1749
C2	1.5064		2.8421	1.9754	2.1749	2.1749	1.0935	1.0935
Br3	1.9754	2.8421		4.6573	2.5099	2.5099	3.0556	3.0556
Br4	2.8421	1.9754	4.6573		3.0556	3.0556	2.5099	2.5099
H5	1.0935	2.1749	2.5099	3.0556		1.7944	2.5224	3.0955
H6	1.0935	2.1749	2.5099	3.0556	1.7944		3.0955	2.5224
H7	2.1749	1.0935	3.0556	2.5099	2.5224	3.0955		1.7944
H8	2.1749	1.0935	3.0556	2.5099	3.0955	2.5224	1.7944

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	108.680	C1	C2	H7	112.583
C1	C2	H8	112.583	C2	C1	Br3	108.680
C2	C1	H5	112.583	C2	C1	H6	112.583
Br3	C1	H5	106.150	Br3	C1	H6	106.150
Br4	C2	H7	106.150	Br4	C2	H8	106.150
H5	C1	H6	110.269	H7	C2	H8	110.269

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.262
2	C	-0.262
3	Br	-0.096
4	Br	-0.096
5	H	0.179
6	H	0.179
7	H	0.179
8	H	0.179

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	-49.265	1.333	0.000
y	1.333	-55.934	0.000
z	0.000	0.000	-49.914

Traceless
	x	y	z
x	3.659	1.333	0.000
y	1.333	-6.344	0.000
z	0.000	0.000	2.685

Polar
3z²-r²	5.371
x²-y²	6.668
xy	1.333
xz	0.000
yz	0.000

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

	x	y	z
x	9.408	-1.733	0.000
y	-1.733	15.663	0.000
z	0.000	0.000	8.549

<r²> (average value of r²) Å²

<r²>	428.270
(<r²>)^1/2	20.695

Conformer 2 (C2)

Jump to S1C1

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

	hartrees
Energy at 0K	-5226.014687
Energy at 298.15K
HF Energy	-5226.014687
Nuclear repulsion energy	448.537484

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/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	3069	3044	0.01	85.75	0.75	0.86
2	A	3011	2986	11.70	274.10	0.02	0.04
3	A	1409	1397	1.41	2.91	0.74	0.85
4	A	1254	1244	15.29	6.25	0.17	0.29
5	A	1144	1135	1.23	6.80	0.75	0.86
6	A	1009	1001	1.72	2.05	0.34	0.51
7	A	874	867	7.19	5.53	0.19	0.32
8	A	543	539	6.37	21.19	0.04	0.09
9	A	221	219	1.31	1.62	0.17	0.29
10	A	75	74	0.19	0.70	0.61	0.76
11	B	3084	3059	0.39	28.32	0.75	0.86
12	B	3002	2978	1.67	47.22	0.75	0.86
13	B	1406	1395	13.57	9.59	0.75	0.86
14	B	1221	1211	59.45	3.53	0.75	0.86
15	B	1081	1072	1.23	1.21	0.75	0.86
16	B	815	809	20.26	0.88	0.75	0.86
17	B	574	569	15.51	6.62	0.75	0.86
18	B	344	341	6.29	1.79	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12068.1 cm^-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 11969.1 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/6-311+G(3df,2p)

A	B	C
0.25220	0.03026	0.02779

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.687	1.186
C2	-0.310	-0.687	1.186
Br3	-0.310	1.816	-0.295
Br4	0.310	-1.816	-0.295
H5	0.023	1.221	2.101
H6	1.401	0.651	1.107
H7	-0.023	-1.221	2.101
H8	-1.401	-0.651	1.107

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5078	1.9625	2.9084	1.0974	1.0943	2.1421	2.1738
C2	1.5078		2.9084	1.9625	2.1421	2.1738	1.0974	1.0943
Br3	1.9625	2.9084		3.6844	2.4906	2.4999	3.8788	3.0405
Br4	2.9084	1.9625	3.6844		3.8788	3.0405	2.4906	2.4999
H5	1.0974	2.1421	2.4906	3.8788		1.7919	2.4426	2.5533
H6	1.0943	2.1738	2.4999	3.0405	1.7919		2.5533	3.0899
H7	2.1421	1.0974	3.8788	2.4906	2.4426	2.5533		1.7919
H8	2.1738	1.0943	3.0405	2.4999	2.5533	3.0899	1.7919

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	113.225	C1	C2	H7	109.619
C1	C2	H8	112.346	C2	C1	Br3	113.225
C2	C1	H5	109.619	C2	C1	H6	112.346
Br3	C1	H5	105.448	Br3	C1	H6	106.232
Br4	C2	H7	105.448	Br4	C2	H8	106.232
H5	C1	H6	109.685	H7	C2	H8	109.685

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.230
2	C	-0.230
3	Br	-0.099
4	Br	-0.099
5	H	0.160
6	H	0.168
7	H	0.160
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	2.542	2.542
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.682	0.952	0.000
y	0.952	-54.227	0.000
z	0.000	0.000	-45.461

Traceless
	x	y	z
x	0.162	0.952	0.000
y	0.952	-6.656	0.000
z	0.000	0.000	6.494

Polar
3z²-r²	12.987
x²-y²	4.545
xy	0.952
xz	0.000
yz	0.000

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

	x	y	z
x	8.849	-0.684	0.000
y	-0.684	12.462	0.000
z	0.000	0.000	10.387

<r²> (average value of r²) Å²

<r²>	317.480
(<r²>)^1/2	17.818

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

using model chemistry: PBEPBE/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: PBEPBE/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-)