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 HSEh1PBE/3-21G

	hartrees
Energy at 0K	-3097.424050
Energy at 298.15K
HF Energy	-3097.424050
Nuclear repulsion energy	284.121633

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 HSEh1PBE/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'	3169	3053	3.48	2.49	0.15	0.27
2	A'	3160	3044	0.09	148.00	0.08	0.14
3	A'	1532	1475	4.52	15.27	0.74	0.85
4	A'	1528	1472	15.67	6.44	0.75	0.86
5	A'	1329	1280	0.12	35.00	0.51	0.68
6	A'	1268	1221	31.76	0.20	0.33	0.50
7	A'	1084	1044	1.29	22.32	0.66	0.80
8	A'	694	669	8.15	88.40	0.31	0.48
9	A'	647	624	85.35	0.30	0.68	0.81
10	A'	244	235	1.09	7.04	0.40	0.57
11	A'	193	185	9.52	0.07	0.58	0.73
12	A"	3254	3135	0.25	1.76	0.75	0.86
13	A"	3228	3109	0.00	94.70	0.75	0.86
14	A"	1337	1288	0.02	11.19	0.75	0.86
15	A"	1154	1112	1.47	0.04	0.75	0.86
16	A"	965	929	0.11	15.89	0.75	0.86
17	A"	788	759	8.71	0.08	0.75	0.86
18	A"	113	108	6.93	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12842.2 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 12370.9 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 HSEh1PBE/3-21G

A	B	C
0.93801	0.03166	0.03099

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.218	-0.239	0.000
Br3	-1.605	-0.530	0.000
Cl4	2.728	0.900	0.000
H5	-0.056	1.259	0.896
H6	-0.056	1.259	-0.896
H7	1.303	-0.844	0.900
H8	1.303	-0.844	-0.900

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5039	1.9885	2.7397	1.0886	1.0886	2.1730	2.1730
C2	1.5039		2.8378	1.8908	2.1609	2.1609	1.0882	1.0882
Br3	1.9885	2.8378		4.5625	2.5306	2.5306	3.0606	3.0606
Cl4	2.7397	1.8908	4.5625		2.9466	2.9466	2.4246	2.4246
H5	1.0886	2.1609	2.5306	2.9466		1.7926	2.5039	3.0819
H6	1.0886	2.1609	2.5306	2.9466	1.7926		3.0819	2.5039
H7	2.1730	1.0882	3.0606	2.4246	2.5039	3.0819		1.8009
H8	2.1730	1.0882	3.0606	2.4246	3.0819	2.5039	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	107.063	C1	C2	H7	112.945
C1	C2	H8	112.945	C2	C1	Br3	107.890
C2	C1	Cl4	41.284	C2	C1	H6	111.926
Br3	C1	H5	106.981	Br3	C1	H6	106.981
Cl4	C2	H7	105.779	Cl4	C2	H8	105.779
H5	C1	H6	110.839	H7	C2	H8	111.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.660
2	C	-0.576
3	Br	0.074
4	Cl	-0.034
5	H	0.301
6	H	0.301
7	H	0.298
8	H	0.298

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

	x	y	z	Total
	-0.705	-0.404	0.000	0.813
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.284	-3.461	0.000
y	-3.461	-43.652	0.000
z	0.000	0.000	-43.365

Traceless
	x	y	z
x	-8.775	-3.461	0.000
y	-3.461	4.172	0.000
z	0.000	0.000	4.603

Polar
3z²-r²	9.206
x²-y²	-8.631
xy	-3.461
xz	0.000
yz	0.000

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

	x	y	z
x	9.495	2.784	0.000
y	2.784	5.325	0.000
z	0.000	0.000	3.544

<r²> (average value of r²) Å²

<r²>	292.196
(<r²>)^1/2	17.094

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-3097.420321
Energy at 298.15K
HF Energy	-3097.420321
Nuclear repulsion energy	301.433838

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 HSEh1PBE/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	3224	3106	0.44	33.36	0.75	0.85
2	A	3206	3088	0.05	95.06	0.75	0.86
3	A	3141	3025	6.82	183.60	0.03	0.06
4	A	3131	3016	2.14	70.73	0.45	0.62
5	A	1514	1458	16.32	17.34	0.74	0.85
6	A	1506	1451	9.67	12.87	0.73	0.84
7	A	1358	1308	16.62	5.90	0.67	0.80
8	A	1330	1281	37.74	1.49	0.74	0.85
9	A	1234	1188	1.12	28.11	0.75	0.86
10	A	1179	1136	1.42	10.70	0.75	0.86
11	A	1062	1023	3.88	4.25	0.65	0.79
12	A	934	900	10.72	12.98	0.53	0.69
13	A	868	836	29.08	2.77	0.64	0.78
14	A	634	611	25.24	16.44	0.54	0.70
15	A	589	567	10.00	16.34	0.18	0.31
16	A	388	373	8.50	4.15	0.75	0.86
17	A	249	239	1.55	1.77	0.45	0.62
18	A	97	94	0.77	2.43	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12820.9 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 12350.4 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 HSEh1PBE/3-21G

A	B	C
0.27624	0.04924	0.04369

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.130	-0.401
C2	1.262	0.964	0.415
Br3	-1.354	-0.234	0.037
Cl4	2.176	-0.598	-0.085
H5	-0.449	2.097	-0.179
H6	0.212	1.046	-1.468
H7	1.965	1.777	0.222
H8	1.061	0.862	1.480

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5034	1.9780	2.7887	1.0927	1.0895	2.1510	2.1710
C2	1.5034		2.9021	1.8774	2.1364	2.1572	1.0917	1.0888
Br3	1.9780	2.9021		3.5509	2.5092	2.5214	3.8849	3.0194
Cl4	2.7887	1.8774	3.5509		3.7631	2.9109	2.4039	2.4133
H5	1.0927	2.1364	2.5092	3.7631		1.7889	2.4679	2.5609
H6	1.0895	2.1572	2.5214	2.9109	1.7889		2.5416	3.0733
H7	2.1510	1.0917	3.8849	2.4039	2.4679	2.5416		1.7991
H8	2.1710	1.0888	3.0194	2.4133	2.5609	3.0733	1.7991

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	110.663	C1	C2	H7	110.972
C1	C2	H8	112.787	C2	C1	Br3	112.225
C2	C1	Cl4	39.045	C2	C1	H6	111.612
Br3	C1	H5	105.977	Br3	C1	H6	106.976
Cl4	C2	H7	105.013	Cl4	C2	H8	105.811
H5	C1	H6	110.127	H7	C2	H8	111.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.670
2	C	-0.584
3	Br	0.089
4	Cl	-0.017
5	H	0.291
6	H	0.301
7	H	0.291
8	H	0.298

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

	x	y	z	Total
	-0.102	3.149	0.204	3.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.284	3.441	0.616
y	3.441	-40.607	-0.105
z	0.616	-0.105	-42.945

Traceless
	x	y	z
x	-6.508	3.441	0.616
y	3.441	5.007	-0.105
z	0.616	-0.105	1.501

Polar
3z²-r²	3.002
x²-y²	-7.677
xy	3.441
xz	0.616
yz	-0.105

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

	x	y	z
x	6.907	0.311	-0.508
y	0.311	6.393	0.051
z	-0.508	0.051	3.837

<r²> (average value of r²) Å²

<r²>	224.121
(<r²>)^1/2	14.971

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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