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 PBE1PBE/6-311G*

	hartrees
Energy at 0K	-3112.421347
Energy at 298.15K
HF Energy	-3112.421347
Nuclear repulsion energy	289.227035

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 PBE1PBE/6-311G*

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'	3135	3005	12.04	17.57	0.07	0.12
2	A'	3125	2996	2.30	144.79	0.07	0.13
3	A'	1500	1437	0.94	13.10	0.73	0.85
4	A'	1497	1435	7.94	1.64	0.73	0.84
5	A'	1346	1290	2.86	14.30	0.65	0.79
6	A'	1254	1202	44.95	2.83	0.53	0.70
7	A'	1091	1046	1.15	8.76	0.73	0.85
8	A'	759	727	31.81	51.62	0.29	0.45
9	A'	662	634	59.09	14.22	0.25	0.40
10	A'	252	241	0.84	4.02	0.39	0.56
11	A'	194	186	7.96	0.13	0.31	0.47
12	A"	3211	3077	3.16	4.04	0.75	0.86
13	A"	3185	3053	0.57	96.72	0.75	0.86
14	A"	1314	1259	0.23	5.72	0.75	0.86
15	A"	1157	1109	4.83	0.06	0.75	0.86
16	A"	993	952	0.18	6.13	0.75	0.86
17	A"	774	742	5.77	0.03	0.75	0.86
18	A"	117	112	5.73	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12782.1 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 12251.6 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 PBE1PBE/6-311G*

A	B	C
0.96434	0.03285	0.03215

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.230	-0.228	0.000
Br3	-1.587	-0.491	0.000
Cl4	2.689	0.817	0.000
H5	-0.057	1.265	0.890
H6	-0.057	1.265	-0.890
H7	1.281	-0.854	0.889
H8	1.281	-0.854	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5061	1.9496	2.6950	1.0881	1.0881	2.1602	2.1602
C2	1.5061		2.8295	1.7948	2.1622	2.1622	1.0886	1.0886
Br3	1.9496	2.8295		4.4720	2.4936	2.4936	3.0242	3.0242
Cl4	2.6950	1.7948	4.4720		2.9208	2.9208	2.3597	2.3597
H5	1.0881	2.1622	2.4936	2.9208		1.7799	2.5056	3.0728
H6	1.0881	2.1622	2.4936	2.9208	1.7799		3.0728	2.5056
H7	2.1602	1.0886	3.0242	2.3597	2.5056	3.0728		1.7780
H8	2.1602	1.0886	3.0242	2.3597	3.0728	2.5056	1.7780

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	109.145	C1	C2	H7	111.707
C1	C2	H8	111.707	C2	C1	Br3	109.252
C2	C1	Cl4	38.987	C2	C1	H6	111.905
Br3	C1	H5	106.894	Br3	C1	H6	106.894
Cl4	C2	H7	107.297	Cl4	C2	H8	107.297
H5	C1	H6	109.739	H7	C2	H8	109.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.544
2	C	-0.520
3	Br	-0.033
4	Cl	-0.074
5	H	0.293
6	H	0.293
7	H	0.292
8	H	0.292

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

	x	y	z	Total
	-0.196	-0.060	0.000	0.205
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.835	-2.282	0.000
y	-2.282	-43.644	0.000
z	0.000	0.000	-43.809

Traceless
	x	y	z
x	-7.109	-2.282	0.000
y	-2.282	3.679	0.000
z	0.000	0.000	3.430

Polar
3z²-r²	6.860
x²-y²	-7.191
xy	-2.282
xz	0.000
yz	0.000

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

	x	y	z
x	10.487	2.179	0.000
y	2.179	6.397	0.000
z	0.000	0.000	4.856

<r²> (average value of r²) Å²

<r²>	282.657
(<r²>)^1/2	16.812

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-3112.418438
Energy at 298.15K
HF Energy	-3112.418438
Nuclear repulsion energy	304.947623

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 PBE1PBE/6-311G*

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	3187	3054	3.31	39.02	0.75	0.86
2	A	3167	3036	1.99	93.62	0.75	0.86
3	A	3116	2986	15.58	166.67	0.04	0.07
4	A	3099	2970	10.77	102.63	0.23	0.38
5	A	1481	1419	2.89	5.82	0.71	0.83
6	A	1473	1412	13.21	12.90	0.74	0.85
7	A	1361	1304	25.49	4.18	0.75	0.86
8	A	1317	1262	47.03	1.65	0.56	0.72
9	A	1238	1186	4.97	14.24	0.75	0.85
10	A	1169	1121	3.31	5.55	0.74	0.85
11	A	1064	1020	1.38	2.64	0.68	0.81
12	A	949	910	11.10	6.95	0.42	0.59
13	A	884	847	27.34	2.07	0.75	0.86
14	A	693	664	22.17	8.93	0.43	0.60
15	A	591	566	11.86	14.51	0.20	0.34
16	A	390	374	7.29	2.39	0.71	0.83
17	A	246	236	1.21	1.43	0.54	0.70
18	A	101	97	0.53	1.81	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12762.1 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 12232.5 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 PBE1PBE/6-311G*

A	B	C
0.29827	0.04926	0.04413

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.096	-0.381
C2	1.281	0.895	0.400
Br3	-1.356	-0.224	0.036
Cl4	2.172	-0.574	-0.086
H5	-0.421	2.067	-0.135
H6	0.183	1.039	-1.454
H7	1.948	1.741	0.218
H8	1.088	0.818	1.469

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5051	1.9446	2.7472	1.0907	1.0887	2.1288	2.1589
C2	1.5051		2.8880	1.7858	2.1342	2.1595	1.0922	1.0892
Br3	1.9446	2.8880		3.5471	2.4803	2.4868	3.8488	3.0190
Cl4	2.7472	1.7858	3.5471		3.7011	2.9029	2.3455	2.3523
H5	1.0907	2.1342	2.4803	3.7011		1.7785	2.4174	2.5311
H6	1.0887	2.1595	2.4868	2.9029	1.7785		2.5306	3.0680
H7	2.1288	1.0922	3.8488	2.3455	2.4174	2.5306		1.7767
H8	2.1589	1.0892	3.0190	2.3523	2.5311	3.0680	1.7767

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	112.913	C1	C2	H7	109.056
C1	C2	H8	111.641	C2	C1	Br3	113.072
C2	C1	Cl4	36.780	C2	C1	H6	111.728
Br3	C1	H5	106.163	Br3	C1	H6	106.712
Cl4	C2	H7	106.676	Cl4	C2	H8	107.314
H5	C1	H6	109.381	H7	C2	H8	109.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.546
2	C	-0.515
3	Br	-0.022
4	Cl	-0.061
5	H	0.280
6	H	0.293
7	H	0.280
8	H	0.292

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

	x	y	z	Total
	0.275	2.800	0.113	2.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.169	2.904	0.398
y	2.904	-40.731	-0.105
z	0.398	-0.105	-43.446

Traceless
	x	y	z
x	-6.080	2.904	0.398
y	2.904	5.076	-0.105
z	0.398	-0.105	1.004

Polar
3z²-r²	2.008
x²-y²	-7.438
xy	2.904
xz	0.398
yz	-0.105

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

	x	y	z
x	8.293	0.254	-0.294
y	0.254	7.304	0.075
z	-0.294	0.075	5.203

<r²> (average value of r²) Å²

<r²>	221.887
(<r²>)^1/2	14.896

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

using model chemistry: PBE1PBE/6-311G*

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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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