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 M06-2X/3-21G*

	hartrees
Energy at 0K	-3098.306596
Energy at 298.15K
HF Energy	-3098.306596
Nuclear repulsion energy	288.138387

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 M06-2X/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'	3154	2988	3.65	8.40	0.08	0.14
2	A'	3143	2977	0.34	124.17	0.08	0.14
3	A'	1543	1461	10.42	7.06	0.75	0.86
4	A'	1537	1456	4.19	15.87	0.75	0.86
5	A'	1357	1286	2.07	11.27	0.53	0.69
6	A'	1280	1212	29.49	1.59	0.44	0.61
7	A'	1052	996	1.47	8.37	0.75	0.86
8	A'	757	717	22.01	50.36	0.30	0.46
9	A'	689	653	53.80	4.11	0.28	0.44
10	A'	260	246	1.06	5.29	0.34	0.51
11	A'	198	187	6.38	0.17	0.38	0.55
12	A"	3226	3055	0.03	3.78	0.75	0.86
13	A"	3201	3032	0.05	83.18	0.75	0.86
14	A"	1338	1268	0.09	12.92	0.75	0.86
15	A"	1174	1112	2.56	0.12	0.75	0.86
16	A"	992	940	0.09	10.00	0.75	0.86
17	A"	789	747	6.37	0.03	0.75	0.86
18	A"	108	103	5.71	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12899.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 12217.9 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 M06-2X/3-21G*

A	B	C
0.94001	0.03267	0.03196

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	1.218	-0.254	0.000
Br3	-1.598	-0.462	0.000
Cl4	2.719	0.758	0.000
H5	-0.031	1.283	0.895
H6	-0.031	1.283	-0.895
H7	1.238	-0.877	0.893
H8	1.238	-0.877	-0.893

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5252	1.9555	2.7206	1.0889	1.0889	2.1695	2.1695
C2	1.5252		2.8238	1.8107	2.1736	2.1736	1.0890	1.0890
Br3	1.9555	2.8238		4.4866	2.5109	2.5109	3.0025	3.0025
Cl4	2.7206	1.8107	4.4866		2.9395	2.9395	2.3801	2.3801
H5	1.0889	2.1736	2.5109	2.9395		1.7908	2.5058	3.0784
H6	1.0889	2.1736	2.5109	2.9395	1.7908		3.0784	2.5058
H7	2.1695	1.0890	3.0025	2.3801	2.5058	3.0784		1.7857
H8	2.1695	1.0890	3.0025	2.3801	3.0784	2.5058	1.7857

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	108.985	C1	C2	H7	111.074
C1	C2	H8	111.074	C2	C1	Br3	107.797
C2	C1	Cl4	39.001	C2	C1	H6	111.411
Br3	C1	H5	107.701	Br3	C1	H6	107.701
Cl4	C2	H7	107.720	Cl4	C2	H8	107.720
H5	C1	H6	110.633	H7	C2	H8	110.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.462
2	C	-0.496
3	Br	-0.055
4	Cl	-0.057
5	H	0.266
6	H	0.266
7	H	0.269
8	H	0.269

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

	x	y	z	Total
	-0.456	-0.168	0.000	0.486
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.564	-2.053	0.000
y	-2.053	-43.072	0.000
z	0.000	0.000	-43.493

Traceless
	x	y	z
x	-7.282	-2.053	0.000
y	-2.053	3.956	0.000
z	0.000	0.000	3.325

Polar
3z²-r²	6.650
x²-y²	-7.492
xy	-2.053
xz	0.000
yz	0.000

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

	x	y	z
x	9.405	1.965	0.000
y	1.965	5.798	0.000
z	0.000	0.000	4.662

<r²> (average value of r²) Å²

<r²>	283.930
(<r²>)^1/2	16.850

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-3098.304566
Energy at 298.15K
HF Energy	-3098.304566
Nuclear repulsion energy	306.954122

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 M06-2X/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	3204	3035	0.17	31.61	0.75	0.85
2	A	3187	3019	0.19	83.29	0.75	0.86
3	A	3136	2970	6.03	128.48	0.05	0.09
4	A	3124	2959	4.15	83.06	0.25	0.40
5	A	1530	1449	14.52	17.37	0.74	0.85
6	A	1520	1440	5.43	10.86	0.74	0.85
7	A	1373	1301	17.54	3.80	0.75	0.86
8	A	1346	1275	27.75	2.61	0.70	0.82
9	A	1246	1180	2.29	18.99	0.75	0.85
10	A	1194	1131	1.57	7.52	0.74	0.85
11	A	1036	981	1.82	3.64	0.73	0.84
12	A	957	906	10.71	6.52	0.53	0.69
13	A	888	841	22.07	1.40	0.71	0.83
14	A	678	642	18.37	11.64	0.44	0.61
15	A	609	577	8.52	15.65	0.18	0.31
16	A	399	378	6.64	3.00	0.73	0.85
17	A	245	232	1.10	0.92	0.39	0.56
18	A	104	98	0.54	1.31	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12888.2 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 12207.7 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 M06-2X/3-21G*

A	B	C
0.28040	0.05185	0.04579

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	1.143	-0.387
C2	1.282	0.926	0.407
Br3	-1.321	-0.230	0.037
Cl4	2.104	-0.598	-0.090
H5	-0.446	2.104	-0.122
H6	0.184	1.095	-1.459
H7	1.980	1.743	0.216
H8	1.072	0.854	1.473

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5248	1.9506	2.7485	1.0911	1.0895	2.1574	2.1674
C2	1.5248		2.8718	1.8011	2.1564	2.1711	1.0918	1.0896
Br3	1.9506	2.8718		3.4472	2.4977	2.5021	3.8503	2.9941
Cl4	2.7485	1.8011	3.4472		3.7149	2.9025	2.3640	2.3700
H5	1.0911	2.1564	2.4977	3.7149		1.7903	2.4758	2.5314
H6	1.0895	2.1711	2.5021	2.9025	1.7903		2.5404	3.0734
H7	2.1574	1.0918	3.8503	2.3640	2.4758	2.5404		1.7875
H8	2.1674	1.0896	2.9941	2.3700	2.5314	3.0734	1.7875

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	111.189	C1	C2	H7	109.974
C1	C2	H8	110.903	C2	C1	Br3	110.855
C2	C1	Cl4	37.662	C2	C1	H6	111.206
Br3	C1	H5	106.984	Br3	C1	H6	107.368
Cl4	C2	H7	107.041	Cl4	C2	H8	107.578
H5	C1	H6	110.377	H7	C2	H8	110.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.467
2	C	-0.498
3	Br	-0.044
4	Cl	-0.043
5	H	0.258
6	H	0.266
7	H	0.260
8	H	0.269

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

	x	y	z	Total
	0.133	2.747	0.161	2.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.294	3.061	0.421
y	3.061	-40.317	-0.127
z	0.421	-0.127	-43.086

Traceless
	x	y	z
x	-5.593	3.061	0.421
y	3.061	4.873	-0.127
z	0.421	-0.127	0.720

Polar
3z²-r²	1.439
x²-y²	-6.978
xy	3.061
xz	0.421
yz	-0.127

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

	x	y	z
x	7.345	0.241	-0.349
y	0.241	6.832	0.074
z	-0.349	0.074	4.846

<r²> (average value of r²) Å²

<r²>	215.456
(<r²>)^1/2	14.678

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

using model chemistry: M06-2X/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: M06-2X/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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