CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-3097.263193
Energy at 298.15K
HF Energy	-3097.263193
Nuclear repulsion energy	281.872791

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 PBEPBEultrafine/3-21G

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'	3079	3051	5.27	1.20	0.24	0.39
2	A'	3069	3041	0.08	155.86	0.07	0.13
3	A'	1486	1473	5.13	13.28	0.73	0.84
4	A'	1483	1470	10.56	9.12	0.74	0.85
5	A'	1273	1261	0.08	35.18	0.54	0.70
6	A'	1213	1202	30.60	0.09	0.26	0.42
7	A'	1047	1037	1.19	23.68	0.65	0.79
8	A'	654	648	6.62	108.44	0.31	0.47
9	A'	617	611	91.52	0.90	0.44	0.61
10	A'	234	232	1.05	6.43	0.41	0.59
11	A'	185	183	10.20	0.04	0.70	0.82
12	A"	3162	3134	1.41	1.44	0.75	0.86
13	A"	3135	3107	0.01	97.38	0.75	0.86
14	A"	1290	1278	0.02	10.07	0.75	0.86
15	A"	1104	1094	1.64	0.03	0.75	0.86
16	A"	927	918	0.09	16.26	0.75	0.86
17	A"	765	758	8.49	0.09	0.75	0.86
18	A"	109	108	6.28	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12415.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12302.2 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 PBEPBEultrafine/3-21G

A	B	C
0.91952	0.03119	0.03053

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.652	0.000
C2	1.221	-0.240	0.000
Br3	-1.615	-0.540	0.000
Cl4	2.746	0.916	0.000
H5	-0.059	1.270	0.905
H6	-0.059	1.270	-0.905
H7	1.310	-0.848	0.909
H8	1.310	-0.848	-0.909

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5127	2.0070	2.7589	1.0972	1.0972	2.1895	2.1895
C2	1.5127		2.8517	1.9138	2.1768	2.1768	1.0969	1.0969
Br3	2.0070	2.8517		4.5975	2.5526	2.5526	3.0787	3.0787
Cl4	2.7589	1.9138	4.5975		2.9684	2.9684	2.4491	2.4491
H5	1.0972	2.1768	2.5526	2.9684		1.8096	2.5219	3.1064
H6	1.0972	2.1768	2.5526	2.9684	1.8096		3.1064	2.5219
H7	2.1895	1.0969	3.0787	2.4491	2.5219	3.1064		1.8181
H8	2.1895	1.0969	3.0787	2.4491	3.1064	2.5219	1.8181

picture of 1-bromo-2-chloroethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	106.669	C1	C2	H7	113.108
C1	C2	H8	113.108	C2	C1	Br3	107.403
C2	C1	Cl4	41.647	C2	C1	H6	112.050
Br3	C1	H5	106.949	Br3	C1	H6	106.949
Cl4	C2	H7	105.641	Cl4	C2	H8	105.641
H5	C1	H6	111.098	H7	C2	H8	111.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.625
2	C	-0.547
3	Br	0.069
4	Cl	-0.039
5	H	0.287
6	H	0.287
7	H	0.284
8	H	0.284

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.741	-0.408	0.000	0.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.836	-3.306	0.000
y	-3.306	-43.578	0.000
z	0.000	0.000	-43.358

Traceless
	x	y	z
x	-8.368	-3.306	0.000
y	-3.306	4.019	0.000
z	0.000	0.000	4.349

Polar
3z²-r²	8.698
x²-y²	-8.258
xy	-3.306
xz	0.000
yz	0.000

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

	x	y	z
x	10.111	2.858	0.000
y	2.858	5.443	0.000
z	0.000	0.000	3.626

<r²> (average value of r²) Å²

<r²>	296.064
(<r²>)^1/2	17.207

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-3097.259217
Energy at 298.15K
HF Energy	-3097.259217
Nuclear repulsion energy	298.805010

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 PBEPBEultrafine/3-21G

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	3130	3102	1.52	33.02	0.75	0.85
2	A	3111	3083	0.09	99.37	0.74	0.85
3	A	3046	3018	8.37	207.10	0.03	0.06
4	A	3035	3008	2.15	79.92	0.48	0.64
5	A	1465	1452	13.31	17.47	0.72	0.84
6	A	1458	1445	9.31	14.20	0.71	0.83
7	A	1308	1296	16.62	7.12	0.70	0.83
8	A	1278	1266	40.00	1.23	0.75	0.86
9	A	1184	1173	1.57	31.32	0.75	0.86
10	A	1133	1123	1.58	11.27	0.75	0.86
11	A	1023	1014	4.30	5.34	0.57	0.73
12	A	898	890	10.66	14.10	0.53	0.70
13	A	834	826	29.41	2.73	0.60	0.75
14	A	607	601	24.83	14.53	0.53	0.69
15	A	565	560	9.63	13.88	0.18	0.30
16	A	372	369	8.74	4.17	0.75	0.86
17	A	240	238	1.59	1.97	0.42	0.60
18	A	93	93	0.67	2.40	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12390.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12278.0 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 PBEPBEultrafine/3-21G

A	B	C
0.27178	0.04833	0.04290

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.138	-0.404
C2	1.269	0.974	0.418
Br3	-1.367	-0.236	0.037
Cl4	2.198	-0.603	-0.085
H5	-0.454	2.112	-0.180
H6	0.214	1.052	-1.479
H7	1.978	1.793	0.220
H8	1.068	0.870	1.491

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5122	1.9944	2.8137	1.1020	1.0981	2.1659	2.1868
C2	1.5122		2.9252	1.8977	2.1494	2.1722	1.1010	1.0975
Br3	1.9944	2.9252		3.5853	2.5286	2.5414	3.9163	3.0435
Cl4	2.8137	1.8977	3.5853		3.7959	2.9359	2.4253	2.4349
H5	1.1020	2.1494	2.5286	3.7959		1.8049	2.4849	2.5790
H6	1.0981	2.1722	2.5414	2.9359	1.8049		2.5591	3.0965
H7	2.1659	1.1010	3.9163	2.4253	2.4849	2.5591		1.8159
H8	2.1868	1.0975	3.0435	2.4349	2.5790	3.0965	1.8159

picture of 1-bromo-2-chloroethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	110.701	C1	C2	H7	110.983
C1	C2	H8	112.887	C2	C1	Br3	112.340
C2	C1	Cl4	39.118	C2	C1	H6	111.660
Br3	C1	H5	105.870	Br3	C1	H6	106.926
Cl4	C2	H7	104.815	Cl4	C2	H8	105.640
H5	C1	H6	110.249	H7	C2	H8	111.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.636
2	C	-0.555
3	Br	0.084
4	Cl	-0.020
5	H	0.278
6	H	0.288
7	H	0.278
8	H	0.284

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.135	3.051	0.195	3.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.061	3.380	0.573
y	3.380	-40.527	-0.102
z	0.573	-0.102	-42.932

Traceless
	x	y	z
x	-6.331	3.380	0.573
y	3.380	4.970	-0.102
z	0.573	-0.102	1.361

Polar
3z²-r²	2.723
x²-y²	-7.534
xy	3.380
xz	0.573
yz	-0.102

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

	x	y	z
x	7.208	0.288	-0.461
y	0.288	6.504	0.046
z	-0.461	0.046	3.929

<r²> (average value of r²) Å²

<r²>	227.649
(<r²>)^1/2	15.088

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)