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	-3110.464346
Energy at 298.15K
HF Energy	-3110.464346
Nuclear repulsion energy	283.066532

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'	3058	3033	8.40	34.59	0.07	0.12
2	A'	3044	3019	3.37	118.10	0.07	0.14
3	A'	1479	1467	1.42	12.49	0.74	0.85
4	A'	1475	1463	2.69	5.64	0.71	0.83
5	A'	1287	1276	4.38	19.59	0.55	0.71
6	A'	1197	1187	48.11	3.79	0.43	0.61
7	A'	1030	1021	1.05	11.04	0.72	0.83
8	A'	671	666	31.25	77.29	0.30	0.46
9	A'	587	582	72.45	12.07	0.24	0.39
10	A'	233	231	1.08	6.38	0.34	0.50
11	A'	185	183	8.34	0.27	0.30	0.46
12	A"	3130	3104	4.04	12.16	0.75	0.86
13	A"	3101	3076	1.16	87.69	0.75	0.86
14	A"	1266	1256	0.06	8.66	0.75	0.86
15	A"	1094	1085	2.15	0.49	0.75	0.86
16	A"	943	935	0.09	9.35	0.75	0.86
17	A"	754	748	3.78	0.05	0.75	0.86
18	A"	107	106	5.65	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12319.7 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 12219.9 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 BLYP/6-31G*

A	B	C
0.93278	0.03143	0.03077

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	1.244	-0.210	0.000
Br3	-1.615	-0.526	0.000
Cl4	2.741	0.870	0.000
H5	-0.080	1.286	0.901
H6	-0.080	1.286	-0.901
H7	1.304	-0.838	0.898
H8	1.304	-0.838	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5223	2.0083	2.7488	1.0959	1.0959	2.1847	2.1847
C2	1.5223		2.8758	1.8464	2.1917	2.1917	1.0973	1.0973
Br3	2.0083	2.8758		4.5744	2.5399	2.5399	3.0694	3.0694
Cl4	2.7488	1.8464	4.5744		2.9913	2.9913	2.4060	2.4060
H5	1.0959	2.1917	2.5399	2.9913		1.8030	2.5348	3.1087
H6	1.0959	2.1917	2.5399	2.9913	1.8030		3.1087	2.5348
H7	2.1847	1.0973	3.0694	2.4060	2.5348	3.1087		1.7963
H8	2.1847	1.0973	3.0694	2.4060	3.1087	2.5348	1.7963

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	108.992	C1	C2	H7	111.999
C1	C2	H8	111.999	C2	C1	Br3	108.298
C2	C1	Cl4	39.430	C2	C1	H6	112.649
Br3	C1	H5	106.043	Br3	C1	H6	106.043
Cl4	C2	H7	106.861	Cl4	C2	H8	106.861
H5	C1	H6	110.688	H7	C2	H8	109.862

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.252
2	C	-0.325
3	Br	-0.124
4	Cl	-0.084
5	H	0.194
6	H	0.194
7	H	0.199
8	H	0.199

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

	x	y	z	Total
	-0.237	-0.083	0.000	0.251
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.147	-2.461	0.000
y	-2.461	-43.106	0.000
z	0.000	0.000	-43.265

Traceless
	x	y	z
x	-6.961	-2.461	0.000
y	-2.461	3.600	0.000
z	0.000	0.000	3.361

Polar
3z²-r²	6.722
x²-y²	-7.041
xy	-2.461
xz	0.000
yz	0.000

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

	x	y	z
x	10.834	2.223	0.000
y	2.223	6.522	0.000
z	0.000	0.000	5.210

<r²> (average value of r²) Å²

<r²>	293.577
(<r²>)^1/2	17.134

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-3110.460952
Energy at 298.15K
HF Energy	-3110.460952
Nuclear repulsion energy	298.974572

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	3103	3078	3.82	43.11	0.74	0.85
2	A	3077	3052	2.58	85.04	0.74	0.85
3	A	3029	3005	12.29	153.03	0.06	0.11
4	A	3005	2981	10.90	131.03	0.23	0.38
5	A	1458	1446	1.30	8.62	0.65	0.79
6	A	1450	1438	6.75	17.89	0.75	0.86
7	A	1310	1299	30.43	5.82	0.75	0.85
8	A	1263	1253	58.76	1.96	0.54	0.70
9	A	1176	1166	4.91	20.69	0.75	0.86
10	A	1115	1106	1.50	6.77	0.74	0.85
11	A	1004	996	1.81	4.16	0.71	0.83
12	A	904	897	9.11	7.81	0.44	0.61
13	A	841	835	20.50	1.28	0.71	0.83
14	A	627	622	25.24	10.51	0.42	0.59
15	A	534	529	13.13	15.37	0.19	0.32
16	A	371	368	9.72	3.08	0.71	0.83
17	A	233	231	1.47	1.42	0.29	0.45
18	A	94	93	0.53	1.45	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12296.3 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 12196.7 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 BLYP/6-31G*

A	B	C
0.28405	0.04751	0.04247

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	0.019	1.130	-0.388
C2	1.300	0.921	0.407
Br3	-1.381	-0.230	0.036
Cl4	2.212	-0.589	-0.087
H5	-0.427	2.100	-0.127
H6	0.183	1.068	-1.471
H7	1.984	1.766	0.226
H8	1.100	0.836	1.483

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5224	1.9975	2.8027	1.0994	1.0965	2.1544	2.1816
C2	1.5224		2.9415	1.8317	2.1589	2.1897	1.1019	1.0981
Br3	1.9975	2.9415		3.6130	2.5233	2.5302	3.9170	3.0646
Cl4	2.8027	1.8317	3.6130		3.7682	2.9625	2.3867	2.3942
H5	1.0994	2.1589	2.5233	3.7682		1.8008	2.4595	2.5547
H6	1.0965	2.1897	2.5302	2.9625	1.8008		2.5703	3.1019
H7	2.1544	1.1019	3.9170	2.3867	2.4595	2.5703		1.7961
H8	2.1816	1.0981	3.0646	2.3942	2.5547	3.1019	1.7961

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	113.035	C1	C2	H7	109.314
C1	C2	H8	111.696	C2	C1	Br3	112.674
C2	C1	Cl4	36.973	C2	C1	H6	112.443
Br3	C1	H5	105.423	Br3	C1	H6	106.029
Cl4	C2	H7	106.212	Cl4	C2	H8	106.932
H5	C1	H6	110.185	H7	C2	H8	109.456

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.258
2	C	-0.324
3	Br	-0.111
4	Cl	-0.070
5	H	0.182
6	H	0.195
7	H	0.186
8	H	0.199

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

	x	y	z	Total
	0.278	2.750	0.130	2.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.375	2.930	0.464
y	2.930	-40.153	-0.111
z	0.464	-0.111	-42.846

Traceless
	x	y	z
x	-5.875	2.930	0.464
y	2.930	4.957	-0.111
z	0.464	-0.111	0.918

Polar
3z²-r²	1.836
x²-y²	-7.221
xy	2.930
xz	0.464
yz	-0.111

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

	x	y	z
x	8.529	0.191	-0.288
y	0.191	7.375	0.086
z	-0.288	0.086	5.407

<r²> (average value of r²) Å²

<r²>	228.963
(<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)