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 B1B95/3-21G

	hartrees
Energy at 0K	-3098.662641
Energy at 298.15K
HF Energy	-3098.662641
Nuclear repulsion energy	289.168229

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 B1B95/3-21G

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'	3156	3020	5.69	5.59	0.08	0.15
2	A'	3146	3010	0.32	133.75	0.08	0.14
3	A'	1539	1473	10.84	7.80	0.75	0.86
4	A'	1534	1468	4.86	14.93	0.75	0.86
5	A'	1346	1288	1.82	12.44	0.55	0.71
6	A'	1271	1216	27.48	1.81	0.44	0.61
7	A'	1053	1008	1.29	8.04	0.75	0.86
8	A'	730	698	15.36	61.79	0.30	0.46
9	A'	676	647	68.76	1.31	0.29	0.45
10	A'	256	244	1.26	4.90	0.35	0.52
11	A'	193	184	7.15	0.13	0.39	0.56
12	A"	3234	3094	0.51	2.78	0.75	0.86
13	A"	3208	3069	0.08	90.44	0.75	0.86
14	A"	1337	1280	0.08	12.29	0.75	0.86
15	A"	1169	1119	2.65	0.12	0.75	0.86
16	A"	988	945	0.06	9.86	0.75	0.86
17	A"	791	757	7.42	0.03	0.75	0.86
18	A"	113	108	5.65	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12869.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12312.5 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 B1B95/3-21G

A	B	C
0.94404	0.03293	0.03221

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.664	0.000
C2	1.206	-0.255	0.000
Br3	-1.592	-0.458	0.000
Cl4	2.711	0.752	0.000
H5	-0.032	1.281	0.895
H6	-0.032	1.281	-0.895
H7	1.227	-0.877	0.892
H8	1.227	-0.877	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5169	1.9480	2.7128	1.0873	1.0873	2.1624	2.1624
C2	1.5169		2.8059	1.8107	2.1668	2.1668	1.0875	1.0875
Br3	1.9480	2.8059		4.4703	2.5022	2.5022	2.9859	2.9859
Cl4	2.7128	1.8107	4.4703		2.9337	2.9337	2.3777	2.3777
H5	1.0873	2.1668	2.5022	2.9337		1.7890	2.4988	3.0716
H6	1.0873	2.1668	2.5022	2.9337	1.7890		3.0716	2.4988
H7	2.1624	1.0875	2.9859	2.3777	2.4988	3.0716		1.7837
H8	2.1624	1.0875	2.9859	2.3777	3.0716	2.4988	1.7837

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	108.909	C1	C2	H7	111.187
C1	C2	H8	111.187	C2	C1	Br3	107.505
C2	C1	Cl4	39.155	C2	C1	H6	111.555
Br3	C1	H5	107.651	Br3	C1	H6	107.651
Cl4	C2	H7	107.619	Cl4	C2	H8	107.619
H5	C1	H6	110.711	H7	C2	H8	110.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.485
2	C	-0.533
3	Br	-0.053
4	Cl	-0.050
5	H	0.278
6	H	0.278
7	H	0.282
8	H	0.282

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

	x	y	z	Total
	-0.479	-0.167	0.000	0.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.020	-2.020	0.000
y	-2.020	-42.575	0.000
z	0.000	0.000	-43.023

Traceless
	x	y	z
x	-7.221	-2.020	0.000
y	-2.020	3.947	0.000
z	0.000	0.000	3.274

Polar
3z²-r²	6.548
x²-y²	-7.445
xy	-2.020
xz	0.000
yz	0.000

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

	x	y	z
x	9.517	1.934	0.000
y	1.934	5.766	0.000
z	0.000	0.000	4.638

<r²> (average value of r²) Å²

<r²>	281.680
(<r²>)^1/2	16.783

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-3098.659998
Energy at 298.15K
HF Energy	-3098.659998
Nuclear repulsion energy	308.183763

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 B1B95/3-21G

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	3208	3069	0.92	33.45	0.75	0.86
2	A	3190	3051	0.40	90.97	0.75	0.86
3	A	3133	2997	9.00	149.15	0.04	0.07
4	A	3121	2986	4.74	81.20	0.31	0.48
5	A	1524	1458	16.92	18.63	0.74	0.85
6	A	1516	1451	4.56	10.18	0.73	0.84
7	A	1368	1309	16.27	4.66	0.75	0.86
8	A	1340	1282	27.39	2.43	0.70	0.82
9	A	1239	1186	2.63	20.04	0.75	0.85
10	A	1192	1140	1.74	7.71	0.74	0.85
11	A	1036	991	2.17	3.35	0.75	0.86
12	A	955	914	11.38	6.73	0.51	0.68
13	A	884	846	23.72	1.39	0.72	0.84
14	A	674	645	19.26	10.75	0.45	0.62
15	A	614	587	8.67	14.74	0.18	0.30
16	A	397	380	7.07	2.80	0.74	0.85
17	A	242	232	1.18	0.85	0.40	0.57
18	A	104	100	0.49	1.19	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12869.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12312.0 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 B1B95/3-21G

A	B	C
0.28120	0.05240	0.04622

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.142	-0.384
C2	1.273	0.927	0.403
Br3	-1.314	-0.231	0.037
Cl4	2.094	-0.596	-0.089
H5	-0.451	2.099	-0.115
H6	0.177	1.097	-1.456
H7	1.971	1.742	0.210
H8	1.067	0.858	1.469

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5163	1.9418	2.7417	1.0901	1.0880	2.1496	2.1594
C2	1.5163		2.8570	1.7989	2.1482	2.1639	1.0909	1.0882
Br3	1.9418	2.8570		3.4298	2.4890	2.4924	3.8355	2.9832
Cl4	2.7417	1.7989	3.4298		3.7077	2.9001	2.3609	2.3658
H5	1.0901	2.1482	2.4890	3.7077		1.7880	2.4699	2.5206
H6	1.0880	2.1639	2.4924	2.9001	1.7880		2.5315	3.0660
H7	2.1496	1.0909	3.8355	2.3609	2.4699	2.5315		1.7850
H8	2.1594	1.0882	2.9832	2.3658	2.5206	3.0660	1.7850

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	111.298	C1	C2	H7	110.004
C1	C2	H8	110.948	C2	C1	Br3	110.814
C2	C1	Cl4	37.686	C2	C1	H6	111.320
Br3	C1	H5	106.974	Br3	C1	H6	107.321
Cl4	C2	H7	107.002	Cl4	C2	H8	107.487
H5	C1	H6	110.352	H7	C2	H8	109.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.489
2	C	-0.533
3	Br	-0.043
4	Cl	-0.035
5	H	0.269
6	H	0.278
7	H	0.272
8	H	0.282

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

	x	y	z	Total
	0.126	2.753	0.159	2.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.772	3.040	0.417
y	3.040	-39.798	-0.131
z	0.417	-0.131	-42.616

Traceless
	x	y	z
x	-5.565	3.040	0.417
y	3.040	4.895	-0.131
z	0.417	-0.131	0.669

Polar
3z²-r²	1.339
x²-y²	-6.973
xy	3.040
xz	0.417
yz	-0.131

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

	x	y	z
x	7.360	0.217	-0.319
y	0.217	6.814	0.076
z	-0.319	0.076	4.827

<r²> (average value of r²) Å²

<r²>	213.462
(<r²>)^1/2	14.610

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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