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 B3LYP/STO-3G

	hartrees
Energy at 0K	-3078.859101
Energy at 298.15K
HF Energy	-3078.859101
Nuclear repulsion energy	284.064955

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 B3LYP/STO-3G

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'	3348	2987	1.35	6.45	0.16	0.28
2	A'	3340	2980	0.05	68.16	0.11	0.20
3	A'	1641	1464	2.37	7.44	0.75	0.86
4	A'	1621	1447	0.68	16.50	0.75	0.86
5	A'	1424	1271	0.31	15.11	0.32	0.48
6	A'	1328	1185	31.79	0.03	0.66	0.80
7	A'	1098	980	0.95	10.77	0.74	0.85
8	A'	838	748	20.50	32.46	0.30	0.46
9	A'	764	682	26.67	4.91	0.37	0.54
10	A'	254	227	0.76	4.58	0.41	0.58
11	A'	191	171	7.61	0.01	0.71	0.83
12	A"	3472	3098	0.02	5.82	0.75	0.86
13	A"	3453	3082	0.03	50.50	0.75	0.86
14	A"	1377	1229	0.02	17.26	0.75	0.86
15	A"	1207	1077	0.48	0.07	0.75	0.86
16	A"	1030	919	0.07	9.13	0.75	0.86
17	A"	800	714	3.01	0.02	0.75	0.86
18	A"	97	86	5.95	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13641.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 12173.5 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 B3LYP/STO-3G

A	B	C
0.93458	0.03149	0.03083

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.633	0.000
C2	1.235	-0.314	0.000
Br3	-1.643	-0.404	0.000
Cl4	2.797	0.681	0.000
H5	0.021	1.277	0.897
H6	0.021	1.277	-0.897
H7	1.258	-0.951	0.904
H8	1.258	-0.951	-0.904

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5559	1.9431	2.7974	1.1045	1.1045	2.2149	2.2149
C2	1.5559		2.8798	1.8519	2.1932	2.1932	1.1057	1.1057
Br3	1.9431	2.8798		4.5711	2.5297	2.5297	3.0876	3.0876
Cl4	2.7974	1.8519	4.5711		2.9780	2.9780	2.4181	2.4181
H5	1.1045	2.1932	2.5297	2.9780		1.7932	2.5485	3.1202
H6	1.1045	2.1932	2.5297	2.9780	1.7932		3.1202	2.5485
H7	2.2149	1.1057	3.0876	2.4181	2.5485	3.1202		1.8072
H8	2.2149	1.1057	3.0876	2.4181	3.1202	2.5485	1.8072

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	110.046	C1	C2	H7	111.524
C1	C2	H8	111.524	C2	C1	Br3	110.289
C2	C1	Cl4	38.454	C2	C1	H6	109.891
Br3	C1	H5	109.095	Br3	C1	H6	109.095
Cl4	C2	H7	106.965	Cl4	C2	H8	106.965
H5	C1	H6	108.548	H7	C2	H8	109.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	-0.096
3	Br	-0.003
4	Cl	-0.160
5	H	0.106
6	H	0.106
7	H	0.113
8	H	0.113

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

	x	y	z	Total
	-0.889	-0.415	0.000	0.981
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.931	-2.836	0.000
y	-2.836	-39.921	0.000
z	0.000	0.000	-39.779

Traceless
	x	y	z
x	-9.081	-2.836	0.000
y	-2.836	4.435	0.000
z	0.000	0.000	4.647

Polar
3z²-r²	9.293
x²-y²	-9.011
xy	-2.836
xz	0.000
yz	0.000

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

	x	y	z
x	5.380	1.676	0.000
y	1.676	2.611	0.000
z	0.000	0.000	1.704

<r²> (average value of r²) Å²

<r²>	291.523
(<r²>)^1/2	17.074

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-3078.856865
Energy at 298.15K
HF Energy	-3078.856865
Nuclear repulsion energy	300.780185

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 B3LYP/STO-3G

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	3458	3086	0.38	29.84	0.74	0.85
2	A	3438	3068	0.12	44.21	0.75	0.86
3	A	3335	2976	0.16	57.77	0.11	0.19
4	A	3323	2966	0.14	48.04	0.15	0.26
5	A	1626	1451	1.22	11.88	0.74	0.85
6	A	1609	1436	2.11	17.41	0.74	0.85
7	A	1430	1277	12.13	6.72	0.54	0.70
8	A	1411	1259	43.81	0.87	0.63	0.77
9	A	1289	1150	0.25	17.63	0.75	0.86
10	A	1223	1092	0.64	7.29	0.75	0.86
11	A	1092	975	2.13	4.03	0.75	0.86
12	A	1002	894	5.86	6.00	0.53	0.69
13	A	932	831	11.52	1.98	0.61	0.76
14	A	755	674	10.35	10.89	0.44	0.62
15	A	676	603	4.55	12.38	0.20	0.34
16	A	392	350	6.13	2.71	0.75	0.86
17	A	228	204	1.01	1.10	0.44	0.61
18	A	85	76	1.09	1.31	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 13651.8 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 12182.8 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 B3LYP/STO-3G

A	B	C
0.28091	0.04847	0.04314

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	1.116	-0.386
C2	1.297	0.948	0.399
Br3	-1.362	-0.235	0.038
Cl4	2.195	-0.591	-0.087
H5	-0.454	2.111	-0.133
H6	0.165	1.094	-1.471
H7	1.975	1.794	0.178
H8	1.122	0.890	1.489

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5580	1.9375	2.8273	1.1067	1.1046	2.1982	2.2171
C2	1.5580		2.9317	1.8467	2.1677	2.1903	1.1070	1.1058
Br3	1.9375	2.9317		3.5765	2.5207	2.5244	3.9074	3.0891
Cl4	2.8273	1.8467	3.5765		3.7837	2.9789	2.4102	2.4138
H5	1.1067	2.1677	2.5207	3.7837		1.7910	2.4686	2.5705
H6	1.1046	2.1903	2.5244	2.9789	1.7910		2.5463	3.1179
H7	2.1982	1.1070	3.9074	2.4102	2.4686	2.5463		1.8068
H8	2.2171	1.1058	3.0891	2.4138	2.5705	3.1179	1.8068

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	112.002	C1	C2	H7	109.986
C1	C2	H8	111.545	C2	C1	Br3	113.566
C2	C1	Cl4	37.272	C2	C1	H6	109.515
Br3	C1	H5	108.704	Br3	C1	H6	109.070
Cl4	C2	H7	106.678	Cl4	C2	H8	106.986
H5	C1	H6	108.173	H7	C2	H8	109.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	-0.097
3	Br	0.002
4	Cl	-0.155
5	H	0.101
6	H	0.106
7	H	0.111
8	H	0.113

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

	x	y	z	Total
	-0.289	2.753	0.226	2.777
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.682	2.913	0.694
y	2.913	-37.994	-0.016
z	0.694	-0.016	-39.512

Traceless
	x	y	z
x	-5.929	2.913	0.694
y	2.913	4.103	-0.016
z	0.694	-0.016	1.826

Polar
3z²-r²	3.653
x²-y²	-6.688
xy	2.913
xz	0.694
yz	-0.016

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

	x	y	z
x	3.650	0.227	-0.411
y	0.227	3.643	0.039
z	-0.411	0.039	1.866

<r²> (average value of r²) Å²

<r²>	224.566
(<r²>)^1/2	14.986

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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