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 PBE1PBE/6-31G*

	hartrees
Energy at 0K	-3109.934088
Energy at 298.15K
HF Energy	-3109.934088
Nuclear repulsion energy	289.351828

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 PBE1PBE/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'	3155	2998	6.72	35.45	0.07	0.13
2	A'	3141	2985	3.07	114.59	0.08	0.14
3	A'	1515	1440	1.24	15.30	0.75	0.85
4	A'	1510	1435	7.21	2.04	0.74	0.85
5	A'	1347	1280	3.00	13.63	0.59	0.74
6	A'	1248	1186	40.67	2.51	0.44	0.61
7	A'	1094	1039	1.45	7.55	0.75	0.85
8	A'	767	729	33.59	45.47	0.30	0.46
9	A'	664	631	54.72	12.41	0.25	0.40
10	A'	253	241	0.90	4.34	0.34	0.50
11	A'	195	186	7.91	0.13	0.27	0.43
12	A"	3232	3071	1.04	12.28	0.75	0.86
13	A"	3204	3045	0.59	86.19	0.75	0.86
14	A"	1312	1247	0.09	9.74	0.75	0.86
15	A"	1149	1092	2.56	0.33	0.75	0.86
16	A"	988	939	0.10	8.12	0.75	0.86
17	A"	773	735	4.49	0.03	0.75	0.86
18	A"	115	109	5.90	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12830.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 12192.5 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 PBE1PBE/6-31G*

A	B	C
0.95790	0.03291	0.03221

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.652	0.000
C2	1.223	-0.233	0.000
Br3	-1.588	-0.478	0.000
Cl4	2.697	0.788	0.000
H5	-0.054	1.274	0.893
H6	-0.054	1.274	-0.893
H7	1.257	-0.864	0.890
H8	1.257	-0.864	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5097	1.9490	2.7006	1.0898	1.0898	2.1608	2.1608
C2	1.5097		2.8222	1.7932	2.1678	2.1678	1.0911	1.0911
Br3	1.9490	2.8222		4.4686	2.4941	2.4941	3.0063	3.0063
Cl4	2.7006	1.7932	4.4686		2.9328	2.9328	2.3652	2.3652
H5	1.0898	2.1678	2.4941	2.9328		1.7862	2.5077	3.0769
H6	1.0898	2.1678	2.4941	2.9328	1.7862		3.0769	2.5077
H7	2.1608	1.0911	3.0063	2.3652	2.5077	3.0769		1.7794
H8	2.1608	1.0911	3.0063	2.3652	3.0769	2.5077	1.7794

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	109.400	C1	C2	H7	111.350
C1	C2	H8	111.350	C2	C1	Br3	108.703
C2	C1	Cl4	38.778	C2	C1	H6	112.001
Br3	C1	H5	106.894	Br3	C1	H6	106.894
Cl4	C2	H7	107.674	Cl4	C2	H8	107.674
H5	C1	H6	110.075	H7	C2	H8	109.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.355
2	C	-0.440
3	Br	-0.116
4	Cl	-0.054
5	H	0.239
6	H	0.239
7	H	0.243
8	H	0.243

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

	x	y	z	Total
	-0.198	-0.055	0.000	0.206
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.995	-2.205	0.000
y	-2.205	-42.826	0.000
z	0.000	0.000	-43.105

Traceless
	x	y	z
x	-7.029	-2.205	0.000
y	-2.205	3.724	0.000
z	0.000	0.000	3.305

Polar
3z²-r²	6.610
x²-y²	-7.169
xy	-2.205
xz	0.000
yz	0.000

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

	x	y	z
x	9.897	1.879	0.000
y	1.879	6.240	0.000
z	0.000	0.000	5.119

<r²> (average value of r²) Å²

<r²>	281.751
(<r²>)^1/2	16.785

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-3109.931457
Energy at 298.15K
HF Energy	-3109.931457
Nuclear repulsion energy	306.144064

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 PBE1PBE/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	3210	3051	1.22	45.03	0.75	0.86
2	A	3185	3027	1.45	84.01	0.75	0.86
3	A	3135	2979	9.91	138.12	0.05	0.10
4	A	3114	2959	9.47	108.80	0.20	0.34
5	A	1497	1422	2.17	7.58	0.69	0.82
6	A	1488	1414	11.78	16.26	0.75	0.86
7	A	1362	1294	25.39	4.56	0.75	0.86
8	A	1314	1249	45.60	1.51	0.54	0.70
9	A	1235	1174	3.43	17.32	0.75	0.85
10	A	1167	1109	1.70	6.10	0.73	0.85
11	A	1063	1011	1.89	3.77	0.72	0.84
12	A	952	905	9.53	6.30	0.43	0.60
13	A	883	839	22.69	1.62	0.72	0.84
14	A	700	666	18.84	9.00	0.40	0.57
15	A	594	564	11.65	14.38	0.20	0.34
16	A	393	374	7.91	2.35	0.71	0.83
17	A	245	233	1.24	0.99	0.33	0.50
18	A	103	98	0.56	1.20	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12819.9 cm^-1
Scaled (by 0.9503) 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 PBE1PBE/6-31G*

A	B	C
0.29267	0.05033	0.04485

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	1.113	-0.379
C2	1.280	0.903	0.398
Br3	-1.341	-0.227	0.036
Cl4	2.145	-0.581	-0.087
H5	-0.433	2.078	-0.116
H6	0.171	1.066	-1.455
H7	1.957	1.743	0.213
H8	1.082	0.833	1.469

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5086	1.9432	2.7454	1.0922	1.0902	2.1358	2.1577
C2	1.5086		2.8772	1.7846	2.1402	2.1656	1.0944	1.0916
Br3	1.9432	2.8772		3.5058	2.4821	2.4862	3.8456	3.0079
Cl4	2.7454	1.7846	3.5058		3.7039	2.9117	2.3506	2.3555
H5	1.0922	2.1402	2.4821	3.7039		1.7851	2.4360	2.5215
H6	1.0902	2.1656	2.4862	2.9117	1.7851		2.5358	3.0717
H7	2.1358	1.0944	3.8456	2.3506	2.4360	2.5358		1.7810
H8	2.1577	1.0916	3.0079	2.3555	2.5215	3.0717	1.7810

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	112.682	C1	C2	H7	109.240
C1	C2	H8	111.146	C2	C1	Br3	112.315
C2	C1	Cl4	36.853	C2	C1	H6	111.869
Br3	C1	H5	106.304	Br3	C1	H6	106.686
Cl4	C2	H7	107.012	Cl4	C2	H8	107.503
H5	C1	H6	109.759	H7	C2	H8	109.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.360
2	C	-0.436
3	Br	-0.103
4	Cl	-0.043
5	H	0.229
6	H	0.240
7	H	0.231
8	H	0.243

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

	x	y	z	Total
	0.305	2.777	0.123	2.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.152	2.890	0.445
y	2.890	-39.993	-0.125
z	0.445	-0.125	-42.713

Traceless
	x	y	z
x	-5.800	2.890	0.445
y	2.890	4.940	-0.125
z	0.445	-0.125	0.860

Polar
3z²-r²	1.720
x²-y²	-7.160
xy	2.890
xz	0.445
yz	-0.125

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

	x	y	z
x	7.993	0.192	-0.286
y	0.192	7.137	0.082
z	-0.286	0.082	5.301

<r²> (average value of r²) Å²

<r²>	218.593
(<r²>)^1/2	14.785

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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