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/3-21G*

	hartrees
Energy at 0K	-3097.763034
Energy at 298.15K
HF Energy	-3097.763034
Nuclear repulsion energy	288.748115

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/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'	3146	3019	5.67	3.67	0.09	0.16
2	A'	3136	3010	0.22	135.51	0.08	0.14
3	A'	1535	1474	11.38	7.95	0.75	0.86
4	A'	1531	1469	5.31	14.65	0.75	0.86
5	A'	1347	1293	1.65	12.33	0.55	0.71
6	A'	1273	1222	26.01	1.75	0.44	0.61
7	A'	1056	1014	1.28	7.89	0.75	0.86
8	A'	737	707	14.45	61.10	0.30	0.46
9	A'	681	653	67.32	1.13	0.29	0.45
10	A'	258	248	1.32	4.77	0.35	0.52
11	A'	197	189	7.01	0.14	0.38	0.55
12	A"	3224	3094	0.34	2.13	0.75	0.86
13	A"	3198	3069	0.06	90.89	0.75	0.86
14	A"	1339	1285	0.07	12.28	0.75	0.86
15	A"	1173	1126	2.60	0.11	0.75	0.86
16	A"	989	949	0.06	9.68	0.75	0.86
17	A"	791	759	7.86	0.03	0.75	0.86
18	A"	114	110	5.65	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12861.3 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 12344.3 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/3-21G*

A	B	C
0.94287	0.03282	0.03211

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.662	0.000
C2	1.211	-0.255	0.000
Br3	-1.595	-0.459	0.000
Cl4	2.715	0.754	0.000
H5	-0.032	1.282	0.897
H6	-0.032	1.282	-0.897
H7	1.233	-0.879	0.894
H8	1.233	-0.879	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5190	1.9494	2.7163	1.0905	1.0905	2.1669	2.1669
C2	1.5190		2.8129	1.8114	2.1707	2.1707	1.0907	1.0907
Br3	1.9494	2.8129		4.4771	2.5050	2.5050	2.9953	2.9953
Cl4	2.7163	1.8114	4.4771		2.9377	2.9377	2.3800	2.3800
H5	1.0905	2.1707	2.5050	2.9377		1.7936	2.5042	3.0788
H6	1.0905	2.1707	2.5050	2.9377	1.7936		3.0788	2.5042
H7	2.1669	1.0907	2.9953	2.3800	2.5042	3.0788		1.7886
H8	2.1669	1.0907	2.9953	2.3800	3.0788	2.5042	1.7886

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	108.985	C1	C2	H7	111.201
C1	C2	H8	111.201	C2	C1	Br3	107.747
C2	C1	Cl4	39.092	C2	C1	H6	111.521
Br3	C1	H5	107.603	Br3	C1	H6	107.603
Cl4	C2	H7	107.580	Cl4	C2	H8	107.580
H5	C1	H6	110.641	H7	C2	H8	110.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.500
2	C	-0.551
3	Br	-0.050
4	Cl	-0.045
5	H	0.284
6	H	0.284
7	H	0.289
8	H	0.289

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

	x	y	z	Total
	-0.463	-0.164	0.000	0.491
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.219	-2.041	0.000
y	-2.041	-42.750	0.000
z	0.000	0.000	-43.190

Traceless
	x	y	z
x	-7.250	-2.041	0.000
y	-2.041	3.955	0.000
z	0.000	0.000	3.295

Polar
3z²-r²	6.590
x²-y²	-7.470
xy	-2.041
xz	0.000
yz	0.000

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

	x	y	z
x	9.523	1.931	0.000
y	1.931	5.770	0.000
z	0.000	0.000	4.645

<r²> (average value of r²) Å²

<r²>	282.595
(<r²>)^1/2	16.811

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-3097.760226
Energy at 298.15K
HF Energy	-3097.760226
Nuclear repulsion energy	307.051932

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/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	3198	3070	0.70	31.65	0.75	0.86
2	A	3180	3052	0.30	91.72	0.75	0.86
3	A	3122	2997	9.11	153.16	0.03	0.06
4	A	3111	2986	4.34	76.69	0.34	0.51
5	A	1520	1459	18.28	18.69	0.74	0.85
6	A	1513	1452	4.85	9.99	0.72	0.84
7	A	1368	1313	15.89	4.69	0.75	0.86
8	A	1341	1287	27.06	2.40	0.70	0.82
9	A	1242	1192	2.69	19.92	0.74	0.85
10	A	1195	1146	1.81	7.61	0.74	0.85
11	A	1040	998	2.24	3.15	0.75	0.86
12	A	955	917	11.63	6.90	0.50	0.67
13	A	887	851	24.78	1.49	0.72	0.84
14	A	675	648	18.74	10.50	0.47	0.64
15	A	616	591	8.23	14.26	0.18	0.30
16	A	400	384	6.99	2.72	0.75	0.85
17	A	246	236	1.26	0.91	0.37	0.54
18	A	101	97	0.52	1.23	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12855.1 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 12338.3 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/3-21G*

A	B	C
0.28348	0.05159	0.04566

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.134	-0.385
C2	1.274	0.922	0.404
Br3	-1.324	-0.230	0.037
Cl4	2.114	-0.592	-0.089
H5	-0.449	2.097	-0.121
H6	0.180	1.085	-1.460
H7	1.968	1.747	0.215
H8	1.066	0.849	1.473

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5180	1.9434	2.7488	1.0934	1.0911	2.1514	2.1635
C2	1.5180		2.8657	1.8004	2.1505	2.1676	1.0941	1.0913
Br3	1.9434	2.8657		3.4589	2.4912	2.4958	3.8438	2.9894
Cl4	2.7488	1.8004	3.4589		3.7150	2.9042	2.3635	2.3691
H5	1.0934	2.1505	2.4912	3.7150		1.7924	2.4648	2.5282
H6	1.0911	2.1676	2.4958	2.9042	1.7924		2.5377	3.0726
H7	2.1514	1.0941	3.8438	2.3635	2.4648	2.5377		1.7896
H8	2.1635	1.0913	2.9894	2.3691	2.5282	3.0726	1.7896

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	111.579	C1	C2	H7	109.834
C1	C2	H8	110.964	C2	C1	Br3	111.173
C2	C1	Cl4	37.521	C2	C1	H6	111.301
Br3	C1	H5	106.869	Br3	C1	H6	107.306
Cl4	C2	H7	106.936	Cl4	C2	H8	107.479
H5	C1	H6	110.266	H7	C2	H8	109.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.505
2	C	-0.552
3	Br	-0.040
4	Cl	-0.030
5	H	0.275
6	H	0.284
7	H	0.278
8	H	0.289

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

	x	y	z	Total
	0.125	2.754	0.157	2.762
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.031	3.029	0.415
y	3.029	-39.991	-0.131
z	0.415	-0.131	-42.773

Traceless
	x	y	z
x	-5.649	3.029	0.415
y	3.029	4.911	-0.131
z	0.415	-0.131	0.738

Polar
3z²-r²	1.476
x²-y²	-7.040
xy	3.029
xz	0.415
yz	-0.131

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

	x	y	z
x	7.398	0.206	-0.322
y	0.206	6.796	0.077
z	-0.322	0.077	4.834

<r²> (average value of r²) Å²

<r²>	215.688
(<r²>)^1/2	14.686

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

using model chemistry: PBE1PBE/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: PBE1PBE/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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