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 mPW1PW91/6-31G**

	hartrees
Energy at 0K	-3110.679530
Energy at 298.15K
HF Energy	-3110.679530
Nuclear repulsion energy	289.153491

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 mPW1PW91/6-31G**

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'	3152	2999	6.82	34.75	0.07	0.13
2	A'	3138	2986	2.87	119.47	0.07	0.13
3	A'	1506	1433	1.18	14.85	0.75	0.85
4	A'	1499	1426	7.05	1.91	0.73	0.85
5	A'	1336	1271	2.56	13.97	0.58	0.74
6	A'	1240	1180	40.13	2.31	0.43	0.60
7	A'	1088	1035	1.42	7.74	0.75	0.86
8	A'	761	724	33.05	47.11	0.30	0.46
9	A'	659	628	56.20	11.98	0.25	0.40
10	A'	252	240	0.97	4.49	0.34	0.50
11	A'	193	184	7.97	0.15	0.29	0.44
12	A"	3232	3075	0.96	12.37	0.75	0.86
13	A"	3205	3049	0.59	85.52	0.75	0.86
14	A"	1304	1241	0.08	9.09	0.75	0.86
15	A"	1142	1086	2.32	0.31	0.75	0.86
16	A"	983	935	0.08	7.83	0.75	0.86
17	A"	770	733	4.40	0.03	0.75	0.86
18	A"	113	108	5.95	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12786.5 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 12166.3 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 mPW1PW91/6-31G**

A	B	C
0.95878	0.03285	0.03215

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.653	0.000
C2	1.222	-0.232	0.000
Br3	-1.590	-0.479	0.000
Cl4	2.700	0.788	0.000
H5	-0.057	1.273	0.892
H6	-0.057	1.273	-0.892
H7	1.257	-0.861	0.889
H8	1.257	-0.861	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5092	1.9515	2.7037	1.0878	1.0878	2.1593	2.1593
C2	1.5092		2.8228	1.7959	2.1673	2.1673	1.0891	1.0891
Br3	1.9515	2.8228		4.4732	2.4930	2.4930	3.0067	3.0067
Cl4	2.7037	1.7959	4.4732		2.9380	2.9380	2.3646	2.3646
H5	1.0878	2.1673	2.4930	2.9380		1.7843	2.5060	3.0742
H6	1.0878	2.1673	2.4930	2.9380	1.7843		3.0742	2.5060
H7	2.1593	1.0891	3.0067	2.3646	2.5060	3.0742		1.7770
H8	2.1593	1.0891	3.0067	2.3646	3.0742	2.5060	1.7770

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	109.473	C1	C2	H7	111.383
C1	C2	H8	111.383	C2	C1	Br3	108.637
C2	C1	Cl4	38.773	C2	C1	H6	112.110
Br3	C1	H5	106.745	Br3	C1	H6	106.745
Cl4	C2	H7	107.556	Cl4	C2	H8	107.556
H5	C1	H6	110.191	H7	C2	H8	109.339

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	-0.360
3	Br	-0.125
4	Cl	-0.060
5	H	0.201
6	H	0.201
7	H	0.206
8	H	0.206

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

	x	y	z	Total
	-0.198	-0.051	0.000	0.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.965	-2.246	0.000
y	-2.246	-42.728	0.000
z	0.000	0.000	-43.024

Traceless
	x	y	z
x	-7.090	-2.246	0.000
y	-2.246	3.767	0.000
z	0.000	0.000	3.323

Polar
3z²-r²	6.646
x²-y²	-7.238
xy	-2.246
xz	0.000
yz	0.000

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

	x	y	z
x	9.972	1.896	0.000
y	1.896	6.278	0.000
z	0.000	0.000	5.144

<r²> (average value of r²) Å²

<r²>	282.157
(<r²>)^1/2	16.798

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-3110.676841
Energy at 298.15K
HF Energy	-3110.676841
Nuclear repulsion energy	305.823098

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 mPW1PW91/6-31G**

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	3055	1.08	45.62	0.75	0.86
2	A	3186	3031	1.38	83.73	0.75	0.86
3	A	3132	2980	9.77	140.38	0.05	0.10
4	A	3112	2961	9.55	111.51	0.19	0.32
5	A	1485	1413	2.16	7.31	0.69	0.82
6	A	1476	1405	11.40	15.92	0.75	0.86
7	A	1353	1287	24.30	4.12	0.75	0.86
8	A	1305	1242	45.97	1.44	0.52	0.68
9	A	1228	1168	3.11	16.69	0.75	0.85
10	A	1160	1104	1.53	5.90	0.73	0.85
11	A	1058	1007	1.94	3.64	0.73	0.84
12	A	946	900	9.56	6.28	0.43	0.60
13	A	878	836	22.42	1.63	0.72	0.84
14	A	695	661	19.41	9.36	0.40	0.58
15	A	590	561	11.86	14.68	0.20	0.34
16	A	391	372	8.12	2.38	0.72	0.83
17	A	243	231	1.28	1.03	0.33	0.50
18	A	101	97	0.57	1.23	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12774.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 12155.1 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 mPW1PW91/6-31G**

A	B	C
0.29304	0.05012	0.04470

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.112	-0.380
C2	1.279	0.903	0.399
Br3	-1.344	-0.227	0.036
Cl4	2.150	-0.580	-0.087
H5	-0.433	2.076	-0.117
H6	0.171	1.063	-1.454
H7	1.955	1.741	0.217
H8	1.080	0.828	1.467

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5080	1.9455	2.7483	1.0903	1.0883	2.1345	2.1560
C2	1.5080		2.8789	1.7871	2.1385	2.1653	1.0924	1.0896
Br3	1.9455	2.8789		3.5140	2.4806	2.4854	3.8458	3.0058
Cl4	2.7483	1.7871	3.5140		3.7050	2.9134	2.3496	2.3546
H5	1.0903	2.1385	2.4806	3.7050		1.7830	2.4346	2.5209
H6	1.0883	2.1653	2.4854	2.9134	1.7830		2.5376	3.0688
H7	2.1345	1.0924	3.8458	2.3496	2.4346	2.5376		1.7787
H8	2.1560	1.0896	3.0058	2.3546	2.5209	3.0688	1.7787

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	112.760	C1	C2	H7	109.297
C1	C2	H8	111.173	C2	C1	Br3	112.323
C2	C1	Cl4	36.843	C2	C1	H6	112.004
Br3	C1	H5	106.146	Br3	C1	H6	106.571
Cl4	C2	H7	106.878	Cl4	C2	H8	107.378
H5	C1	H6	109.850	H7	C2	H8	109.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.274
2	C	-0.354
3	Br	-0.112
4	Cl	-0.049
5	H	0.190
6	H	0.201
7	H	0.193
8	H	0.205

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

	x	y	z	Total
	0.307	2.789	0.124	2.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.101	2.889	0.467
y	2.889	-39.917	-0.132
z	0.467	-0.132	-42.610

Traceless
	x	y	z
x	-5.837	2.889	0.467
y	2.889	4.939	-0.132
z	0.467	-0.132	0.898

Polar
3z²-r²	1.797
x²-y²	-7.184
xy	2.889
xz	0.467
yz	-0.132

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

	x	y	z
x	8.052	0.194	-0.286
y	0.194	7.176	0.082
z	-0.286	0.082	5.331

<r²> (average value of r²) Å²

<r²>	219.129
(<r²>)^1/2	14.803

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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