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/3-21G*

	hartrees
Energy at 0K	-3098.273803
Energy at 298.15K
HF Energy	-3098.273803
Nuclear repulsion energy	283.034945

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/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'	3058	3038	8.50	2.34	0.09	0.17
2	A'	3049	3029	0.14	140.69	0.07	0.13
3	A'	1505	1495	8.14	3.15	0.75	0.85
4	A'	1499	1489	1.11	19.50	0.74	0.85
5	A'	1289	1281	2.13	17.95	0.53	0.69
6	A'	1218	1210	33.38	2.29	0.43	0.60
7	A'	992	985	1.04	10.29	0.73	0.85
8	A'	654	649	9.02	91.54	0.30	0.46
9	A'	602	598	88.88	0.51	0.74	0.85
10	A'	237	235	1.55	6.53	0.35	0.52
11	A'	186	185	7.51	0.23	0.38	0.55
12	A"	3132	3112	3.26	1.34	0.75	0.86
13	A"	3106	3086	0.10	92.41	0.75	0.86
14	A"	1293	1285	0.05	10.70	0.75	0.86
15	A"	1116	1109	2.18	0.16	0.75	0.86
16	A"	946	940	0.05	10.91	0.75	0.86
17	A"	769	764	6.19	0.04	0.75	0.86
18	A"	107	107	5.32	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12378.9 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12298.5 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/3-21G*

A	B	C
0.92058	0.03145	0.03078

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.674	0.000
C2	1.227	-0.244	0.000
Br3	-1.622	-0.494	0.000
Cl4	2.762	0.816	0.000
H5	-0.051	1.291	0.904
H6	-0.051	1.291	-0.904
H7	1.272	-0.864	0.902
H8	1.272	-0.864	-0.902

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5322	1.9986	2.7657	1.0956	1.0956	2.1902	2.1902
C2	1.5322		2.8601	1.8651	2.1920	2.1920	1.0958	1.0958
Br3	1.9986	2.8601		4.5755	2.5438	2.5438	3.0538	3.0538
Cl4	2.7657	1.8651	4.5755		2.9925	2.9925	2.4200	2.4200
H5	1.0956	2.1920	2.5438	2.9925		1.8076	2.5286	3.1073
H6	1.0956	2.1920	2.5438	2.9925	1.8076		3.1073	2.5286
H7	2.1902	1.0958	3.0538	2.4200	2.5286	3.1073		1.8042
H8	2.1902	1.0958	3.0538	2.4200	3.1073	2.5286	1.8042

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	108.602	C1	C2	H7	111.828
C1	C2	H8	111.828	C2	C1	Br3	107.466
C2	C1	Cl4	39.727	C2	C1	H6	111.990
Br3	C1	H5	106.945	Br3	C1	H6	106.945
Cl4	C2	H7	106.734	Cl4	C2	H8	106.734
H5	C1	H6	111.170	H7	C2	H8	110.824

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.405
2	C	-0.443
3	Br	-0.056
4	Cl	-0.073
5	H	0.242
6	H	0.242
7	H	0.247
8	H	0.247

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

	x	y	z	Total
	-0.552	-0.213	0.000	0.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.248	-2.241	0.000
y	-2.241	-42.877	0.000
z	0.000	0.000	-43.222

Traceless
	x	y	z
x	-7.198	-2.241	0.000
y	-2.241	3.858	0.000
z	0.000	0.000	3.340

Polar
3z²-r²	6.680
x²-y²	-7.370
xy	-2.241
xz	0.000
yz	0.000

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

	x	y	z
x	10.421	2.211	0.000
y	2.211	5.976	0.000
z	0.000	0.000	4.711

<r²> (average value of r²) Å²

<r²>	293.452
(<r²>)^1/2	17.130

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-3098.270107
Energy at 298.15K
HF Energy	-3098.270107
Nuclear repulsion energy	300.090656

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/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	3102	3081	3.82	26.63	0.74	0.85
2	A	3083	3063	0.53	95.52	0.74	0.85
3	A	3026	3006	13.86	179.80	0.03	0.05
4	A	3014	2994	4.56	85.95	0.43	0.60
5	A	1485	1476	11.47	19.99	0.73	0.84
6	A	1479	1469	2.59	10.84	0.70	0.82
7	A	1318	1310	20.49	5.67	0.74	0.85
8	A	1290	1281	39.49	2.26	0.69	0.82
9	A	1187	1179	3.58	23.00	0.75	0.86
10	A	1144	1136	1.62	8.20	0.74	0.85
11	A	981	974	1.54	4.21	0.75	0.86
12	A	904	898	11.70	7.72	0.49	0.65
13	A	846	841	22.79	1.36	0.68	0.81
14	A	606	602	24.08	11.20	0.49	0.66
15	A	556	552	9.87	14.65	0.16	0.27
16	A	375	373	8.49	3.26	0.75	0.86
17	A	234	232	1.42	1.27	0.32	0.49
18	A	91	90	0.53	1.46	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12359.4 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12279.1 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/3-21G*

A	B	C
0.27705	0.04860	0.04321

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	1.143	-0.395
C2	1.290	0.940	0.414
Br3	-1.364	-0.234	0.037
Cl4	2.186	-0.596	-0.088
H5	-0.446	2.113	-0.139
H6	0.190	1.078	-1.474
H7	1.986	1.773	0.228
H8	1.080	0.850	1.486

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5328	1.9884	2.8067	1.0997	1.0963	2.1706	2.1869
C2	1.5328		2.9265	1.8480	2.1669	2.1891	1.1003	1.0966
Br3	1.9884	2.9265		3.5701	2.5253	2.5335	3.9092	3.0406
Cl4	2.8067	1.8480	3.5701		3.7774	2.9507	2.3983	2.4067
H5	1.0997	2.1669	2.5253	3.7774		1.8051	2.4832	2.5619
H6	1.0963	2.1891	2.5335	2.9507	1.8051		2.5698	3.0992
H7	2.1706	1.1003	3.9092	2.3983	2.4832	2.5698		1.8039
H8	2.1869	1.0966	3.0406	2.4067	2.5619	3.0992	1.8039

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	111.904	C1	C2	H7	109.962
C1	C2	H8	111.476	C2	C1	Br3	111.776
C2	C1	Cl4	37.653	C2	C1	H6	111.671
Br3	C1	H5	106.114	Br3	C1	H6	106.841
Cl4	C2	H7	106.079	Cl4	C2	H8	106.850
H5	C1	H6	110.569	H7	C2	H8	110.399

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.409
2	C	-0.447
3	Br	-0.047
4	Cl	-0.055
5	H	0.232
6	H	0.242
7	H	0.237
8	H	0.247

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

	x	y	z	Total
	0.054	2.696	0.161	2.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.123	3.039	0.426
y	3.039	-40.075	-0.115
z	0.426	-0.115	-42.788

Traceless
	x	y	z
x	-5.691	3.039	0.426
y	3.039	4.881	-0.115
z	0.426	-0.115	0.811

Polar
3z²-r²	1.621
x²-y²	-7.048
xy	3.039
xz	0.426
yz	-0.115

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

	x	y	z
x	7.872	0.181	-0.324
y	0.181	6.977	0.080
z	-0.324	0.080	4.912

<r²> (average value of r²) Å²

<r²>	225.893
(<r²>)^1/2	15.030

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

using model chemistry: BLYP/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: BLYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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