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 BLYP/6-31G**

	hartrees
Energy at 0K	-3110.469876
Energy at 298.15K
HF Energy	-3110.469876
Nuclear repulsion energy	283.158712

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 BLYP/6-31G**

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'	3053	3030	8.14	32.82	0.06	0.12
2	A'	3040	3016	2.98	123.79	0.07	0.13
3	A'	1466	1455	1.14	13.26	0.73	0.85
4	A'	1460	1449	2.82	4.51	0.71	0.83
5	A'	1273	1263	3.71	19.26	0.54	0.70
6	A'	1186	1177	46.32	3.33	0.43	0.60
7	A'	1027	1019	1.06	11.11	0.72	0.84
8	A'	670	665	30.68	77.40	0.30	0.46
9	A'	587	582	71.98	11.48	0.24	0.39
10	A'	233	231	1.14	6.36	0.34	0.50
11	A'	183	182	8.28	0.28	0.31	0.47
12	A"	3129	3105	3.42	11.62	0.75	0.86
13	A"	3101	3077	1.03	87.04	0.75	0.86
14	A"	1256	1247	0.05	8.13	0.75	0.86
15	A"	1084	1075	1.96	0.44	0.75	0.86
16	A"	936	929	0.07	9.05	0.75	0.86
17	A"	750	744	3.67	0.04	0.75	0.86
18	A"	106	105	5.61	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12269.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12174.5 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 BLYP/6-31G**

A	B	C
0.93387	0.03144	0.03078

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.000
C2	1.242	-0.211	0.000
Br3	-1.615	-0.524	0.000
Cl4	2.743	0.865	0.000
H5	-0.081	1.285	0.901
H6	-0.081	1.285	-0.901
H7	1.301	-0.838	0.898
H8	1.301	-0.838	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5216	2.0074	2.7498	1.0951	1.0951	2.1834	2.1834
C2	1.5216		2.8739	1.8466	2.1911	2.1911	1.0964	1.0964
Br3	2.0074	2.8739		4.5737	2.5373	2.5373	3.0673	3.0673
Cl4	2.7498	1.8466	4.5737		2.9938	2.9938	2.4047	2.4047
H5	1.0951	2.1911	2.5373	2.9938		1.8024	2.5333	3.1069
H6	1.0951	2.1911	2.5373	2.9938	1.8024		3.1069	2.5333
H7	2.1834	1.0964	3.0673	2.4047	2.5333	3.1069		1.7951
H8	2.1834	1.0964	3.0673	2.4047	3.1069	2.5333	1.7951

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	109.070	C1	C2	H7	111.996
C1	C2	H8	111.996	C2	C1	Br3	108.263
C2	C1	Cl4	39.397	C2	C1	H6	112.700
Br3	C1	H5	105.964	Br3	C1	H6	105.964
Cl4	C2	H7	106.801	Cl4	C2	H8	106.801
H5	C1	H6	110.757	H7	C2	H8	109.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.170
2	C	-0.250
3	Br	-0.131
4	Cl	-0.087
5	H	0.156
6	H	0.156
7	H	0.163
8	H	0.163

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

	x	y	z	Total
	-0.242	-0.082	0.000	0.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.131	-2.456	0.000
y	-2.456	-43.086	0.000
z	0.000	0.000	-43.277

Traceless
	x	y	z
x	-6.949	-2.456	0.000
y	-2.456	3.618	0.000
z	0.000	0.000	3.331

Polar
3z²-r²	6.662
x²-y²	-7.045
xy	-2.456
xz	0.000
yz	0.000

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

	x	y	z
x	10.889	2.216	0.000
y	2.216	6.555	0.000
z	0.000	0.000	5.245

<r²> (average value of r²) Å²

<r²>	293.453
(<r²>)^1/2	17.130

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-3110.466544
Energy at 298.15K
HF Energy	-3110.466544
Nuclear repulsion energy	299.016045

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 BLYP/6-31G**

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	3102	3078	3.17	43.63	0.74	0.85
2	A	3077	3053	2.29	84.73	0.74	0.85
3	A	3026	3002	11.36	155.53	0.05	0.10
4	A	3003	2980	10.33	131.67	0.22	0.36
5	A	1442	1431	1.26	8.27	0.65	0.79
6	A	1434	1423	6.67	17.69	0.75	0.86
7	A	1297	1287	28.56	5.51	0.74	0.85
8	A	1251	1242	58.07	1.85	0.52	0.69
9	A	1166	1157	4.48	19.99	0.75	0.86
10	A	1107	1098	1.35	6.62	0.74	0.85
11	A	1000	992	1.95	4.07	0.70	0.82
12	A	898	891	8.94	7.86	0.44	0.61
13	A	835	829	20.30	1.27	0.71	0.83
14	A	624	620	25.13	10.62	0.42	0.59
15	A	533	529	12.98	15.37	0.19	0.32
16	A	369	367	9.74	3.05	0.72	0.84
17	A	232	230	1.48	1.45	0.29	0.45
18	A	93	93	0.54	1.47	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12244.5 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12150.2 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 BLYP/6-31G**

A	B	C
0.28447	0.04749	0.04246

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	1.129	-0.388
C2	1.298	0.920	0.407
Br3	-1.382	-0.230	0.036
Cl4	2.213	-0.588	-0.087
H5	-0.429	2.098	-0.127
H6	0.181	1.066	-1.470
H7	1.982	1.765	0.228
H8	1.098	0.833	1.482

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5214	1.9970	2.8030	1.0985	1.0957	2.1535	2.1800
C2	1.5214		2.9400	1.8321	2.1576	2.1891	1.1009	1.0971
Br3	1.9970	2.9400		3.6144	2.5209	2.5280	3.9151	3.0612
Cl4	2.8030	1.8321	3.6144		3.7678	2.9626	2.3851	2.3927
H5	1.0985	2.1576	2.5209	3.7678		1.8001	2.4591	2.5536
H6	1.0957	2.1891	2.5280	2.9626	1.8001		2.5711	3.1000
H7	2.1535	1.1009	3.9151	2.3851	2.4591	2.5711		1.7952
H8	2.1800	1.0971	3.0612	2.3927	2.5536	3.1000	1.7952

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	113.081	C1	C2	H7	109.372
C1	C2	H8	111.695	C2	C1	Br3	112.663
C2	C1	Cl4	36.963	C2	C1	H6	112.526
Br3	C1	H5	105.332	Br3	C1	H6	105.950
Cl4	C2	H7	106.125	Cl4	C2	H8	106.842
H5	C1	H6	110.250	H7	C2	H8	109.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.175
2	C	-0.248
3	Br	-0.118
4	Cl	-0.073
5	H	0.145
6	H	0.157
7	H	0.149
8	H	0.163

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

	x	y	z	Total
	0.274	2.742	0.130	2.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.363	2.916	0.479
y	2.916	-40.175	-0.118
z	0.479	-0.118	-42.842

Traceless
	x	y	z
x	-5.855	2.916	0.479
y	2.916	4.927	-0.118
z	0.479	-0.118	0.927

Polar
3z²-r²	1.855
x²-y²	-7.188
xy	2.916
xz	0.479
yz	-0.118

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

	x	y	z
x	8.586	0.190	-0.283
y	0.190	7.416	0.085
z	-0.283	0.085	5.445

<r²> (average value of r²) Å²

<r²>	228.982
(<r²>)^1/2	15.132

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

using model chemistry: BLYP/6-31G**

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: BLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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