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 B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-3097.998369
Energy at 298.15K
HF Energy	-3097.998369
Nuclear repulsion energy	281.584324

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 B3LYPultrafine/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'	3158	3047	4.56	5.34	0.12	0.21
2	A'	3148	3038	0.24	146.03	0.08	0.14
3	A'	1537	1483	8.00	8.49	0.74	0.85
4	A'	1534	1480	7.11	13.82	0.75	0.86
5	A'	1318	1272	0.10	38.45	0.50	0.66
6	A'	1257	1213	39.11	0.18	0.29	0.45
7	A'	1055	1018	1.21	25.14	0.66	0.79
8	A'	669	645	6.31	96.20	0.31	0.48
9	A'	618	596	91.52	0.63	0.46	0.63
10	A'	236	228	1.06	8.44	0.40	0.57
11	A'	189	183	9.59	0.08	0.54	0.70
12	A"	3239	3125	1.18	2.66	0.75	0.86
13	A"	3212	3099	0.03	94.25	0.75	0.86
14	A"	1330	1283	0.02	10.81	0.75	0.86
15	A"	1140	1100	1.26	0.04	0.75	0.86
16	A"	955	921	0.10	16.43	0.75	0.86
17	A"	786	758	7.19	0.09	0.75	0.86
18	A"	108	104	6.91	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12743.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12296.4 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 B3LYPultrafine/3-21G

A	B	C
0.93308	0.03101	0.03037

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.646	0.000
C2	1.226	-0.233	0.000
Br3	-1.619	-0.545	0.000
Cl4	2.751	0.926	0.000
H5	-0.065	1.259	0.896
H6	-0.065	1.259	-0.896
H7	1.323	-0.834	0.900
H8	1.323	-0.834	-0.900

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5093	2.0097	2.7656	1.0872	1.0872	2.1800	2.1800
C2	1.5093		2.8619	1.9159	2.1670	2.1670	1.0867	1.0867
Br3	2.0097	2.8619		4.6109	2.5436	2.5436	3.0894	3.0894
Cl4	2.7656	1.9159	4.6109		2.9739	2.9739	2.4396	2.4396
H5	1.0872	2.1670	2.5436	2.9739		1.7923	2.5108	3.0874
H6	1.0872	2.1670	2.5436	2.9739	1.7923		3.0874	2.5108
H7	2.1800	1.0867	3.0894	2.4396	2.5108	3.0874		1.8009
H8	2.1800	1.0867	3.0894	2.4396	3.0874	2.5108	1.8009

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	107.094	C1	C2	H7	113.217
C1	C2	H8	113.217	C2	C1	Br3	107.987
C2	C1	Cl4	41.463	C2	C1	H6	112.120
Br3	C1	H5	106.610	Br3	C1	H6	106.610
Cl4	C2	H7	105.317	Cl4	C2	H8	105.317
H5	C1	H6	111.033	H7	C2	H8	111.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.586
2	C	-0.503
3	Br	0.055
4	Cl	-0.059
5	H	0.274
6	H	0.274
7	H	0.272
8	H	0.272

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

	x	y	z	Total
	-0.761	-0.439	0.000	0.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.372	-3.598	0.000
y	-3.598	-43.707	0.000
z	0.000	0.000	-43.350

Traceless
	x	y	z
x	-8.844	-3.598	0.000
y	-3.598	4.154	0.000
z	0.000	0.000	4.690

Polar
3z²-r²	9.379
x²-y²	-8.666
xy	-3.598
xz	0.000
yz	0.000

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

	x	y	z
x	9.773	2.929	0.000
y	2.929	5.399	0.000
z	0.000	0.000	3.543

<r²> (average value of r²) Å²

<r²>	297.534
(<r²>)^1/2	17.249

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-3097.994222
Energy at 298.15K
HF Energy	-3097.994222
Nuclear repulsion energy	298.104885

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 B3LYPultrafine/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	3208	3095	1.14	33.22	0.75	0.86
2	A	3189	3077	0.14	93.18	0.74	0.85
3	A	3127	3017	7.99	182.48	0.04	0.08
4	A	3115	3005	2.77	81.36	0.39	0.56
5	A	1518	1465	12.73	18.46	0.74	0.85
6	A	1511	1458	6.56	13.10	0.72	0.84
7	A	1349	1301	18.91	5.92	0.65	0.79
8	A	1323	1276	48.57	1.57	0.74	0.85
9	A	1220	1178	1.46	28.49	0.75	0.86
10	A	1166	1126	1.29	10.82	0.75	0.86
11	A	1037	1001	3.61	4.56	0.68	0.81
12	A	922	889	10.23	13.59	0.53	0.69
13	A	861	831	26.73	2.99	0.61	0.76
14	A	610	589	27.66	17.37	0.56	0.72
15	A	566	547	10.82	17.07	0.17	0.30
16	A	378	365	9.15	4.45	0.75	0.86
17	A	243	235	1.64	2.01	0.41	0.58
18	A	92	89	0.83	2.63	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12717.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12270.7 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 B3LYPultrafine/3-21G

A	B	C
0.27541	0.04761	0.04242

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	1.128	-0.407
C2	1.267	0.969	0.421
Br3	-1.377	-0.235	0.037
Cl4	2.218	-0.596	-0.084
H5	-0.446	2.096	-0.196
H6	0.218	1.033	-1.471
H7	1.966	1.786	0.235
H8	1.064	0.856	1.483

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5100	1.9972	2.8177	1.0917	1.0880	2.1573	2.1789
C2	1.5100		2.9303	1.9005	2.1408	2.1639	1.0906	1.0873
Br3	1.9972	2.9303		3.6155	2.5202	2.5348	3.9109	3.0393
Cl4	2.8177	1.9005	3.6155		3.7895	2.9291	2.4167	2.4282
H5	1.0917	2.1408	2.5202	3.7895		1.7883	2.4695	2.5760
H6	1.0880	2.1639	2.5348	2.9291	1.7883		2.5556	3.0777
H7	2.1573	1.0906	3.9109	2.4167	2.4695	2.5556		1.7988
H8	2.1789	1.0873	3.0393	2.4282	2.5760	3.0777	1.7988

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	110.902	C1	C2	H7	111.073
C1	C2	H8	113.040	C2	C1	Br3	112.597
C2	C1	Cl4	39.056	C2	C1	H6	111.767
Br3	C1	H5	105.572	Br3	C1	H6	106.751
Cl4	C2	H7	104.521	Cl4	C2	H8	105.469
H5	C1	H6	110.249	H7	C2	H8	111.362

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.598
2	C	-0.512
3	Br	0.072
4	Cl	-0.040
5	H	0.264
6	H	0.276
7	H	0.265
8	H	0.272

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

	x	y	z	Total
	-0.164	3.130	0.209	3.142
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.433	3.476	0.631
y	3.476	-40.620	-0.096
z	0.631	-0.096	-42.912

Traceless
	x	y	z
x	-6.667	3.476	0.631
y	3.476	5.052	-0.096
z	0.631	-0.096	1.614

Polar
3z²-r²	3.229
x²-y²	-7.813
xy	3.476
xz	0.631
yz	-0.096

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

	x	y	z
x	7.094	0.285	-0.534
y	0.285	6.424	0.054
z	-0.534	0.054	3.840

<r²> (average value of r²) Å²

<r²>	229.683
(<r²>)^1/2	15.155

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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