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/cc-pVDZ

	hartrees
Energy at 0K	-3113.318255
Energy at 298.15K
HF Energy	-3113.318255
Nuclear repulsion energy	289.258313

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/cc-pVDZ

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'	3138	3016	6.62	42.73	0.06	0.10
2	A'	3127	3006	2.96	140.06	0.06	0.11
3	A'	1469	1412	0.39	13.31	0.74	0.85
4	A'	1460	1403	6.19	0.94	0.74	0.85
5	A'	1297	1247	1.09	15.49	0.65	0.79
6	A'	1204	1157	40.71	1.80	0.50	0.67
7	A'	1094	1051	1.17	7.47	0.75	0.86
8	A'	756	727	30.38	39.93	0.29	0.45
9	A'	659	633	55.89	12.68	0.26	0.41
10	A'	250	240	0.77	4.55	0.36	0.53
11	A'	190	183	7.25	0.15	0.40	0.57
12	A"	3219	3094	0.86	8.36	0.75	0.86
13	A"	3194	3070	0.49	98.60	0.75	0.86
14	A"	1277	1227	0.02	5.95	0.75	0.86
15	A"	1109	1066	2.32	0.11	0.75	0.86
16	A"	962	924	0.23	7.60	0.75	0.86
17	A"	765	736	4.31	0.03	0.75	0.86
18	A"	112	107	5.24	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12640.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12149.5 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/cc-pVDZ

A	B	C
0.96134	0.03288	0.03219

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.640	0.000
C2	1.230	-0.230	0.000
Br3	-1.587	-0.489	0.000
Cl4	2.689	0.815	0.000
H5	-0.058	1.266	0.895
H6	-0.058	1.266	-0.895
H7	1.279	-0.860	0.893
H8	1.279	-0.860	-0.893

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5061	1.9474	2.6944	1.0938	1.0938	2.1642	2.1642
C2	1.5061		2.8282	1.7942	2.1668	2.1668	1.0945	1.0945
Br3	1.9474	2.8282		4.4697	2.4940	2.4940	3.0244	3.0244
Cl4	2.6944	1.7942	4.4697		2.9236	2.9236	2.3643	2.3643
H5	1.0938	2.1668	2.4940	2.9236		1.7900	2.5113	3.0830
H6	1.0938	2.1668	2.4940	2.9236	1.7900		3.0830	2.5113
H7	2.1642	1.0945	3.0244	2.3643	2.5113	3.0830		1.7868
H8	2.1642	1.0945	3.0244	2.3643	3.0830	2.5113	1.7868

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	109.146	C1	C2	H7	111.672
C1	C2	H8	111.672	C2	C1	Br3	109.293
C2	C1	Cl4	38.981	C2	C1	H6	111.930
Br3	C1	H5	106.802	Br3	C1	H6	106.802
Cl4	C2	H7	107.372	Cl4	C2	H8	107.372
H5	C1	H6	109.821	H7	C2	H8	109.419

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	C	-0.067
3	Br	-0.095
4	Cl	-0.124
5	H	0.099
6	H	0.099
7	H	0.097
8	H	0.097

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

	x	y	z	Total
	-0.109	-0.048	0.000	0.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.297	-2.051	0.000
y	-2.051	-42.794	0.000
z	0.000	0.000	-43.011

Traceless
	x	y	z
x	-6.395	-2.051	0.000
y	-2.051	3.360	0.000
z	0.000	0.000	3.035

Polar
3z²-r²	6.069
x²-y²	-6.503
xy	-2.051
xz	0.000
yz	0.000

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

	x	y	z
x	9.947	2.007	0.000
y	2.007	6.235	0.000
z	0.000	0.000	4.823

<r²> (average value of r²) Å²

<r²>	281.796
(<r²>)^1/2	16.787

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-3113.315869
Energy at 298.15K
HF Energy	-3113.315869
Nuclear repulsion energy	305.873640

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/cc-pVDZ

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	3197	3073	1.04	47.22	0.75	0.86
2	A	3176	3053	1.14	95.14	0.75	0.86
3	A	3120	2999	11.47	175.41	0.03	0.06
4	A	3102	2982	8.34	107.99	0.20	0.34
5	A	1445	1389	2.26	5.33	0.74	0.85
6	A	1435	1379	10.19	13.09	0.75	0.86
7	A	1319	1268	21.41	2.93	0.75	0.86
8	A	1274	1225	49.34	1.68	0.57	0.72
9	A	1206	1159	2.80	13.40	0.74	0.85
10	A	1133	1089	1.30	5.54	0.74	0.85
11	A	1055	1014	2.34	3.22	0.72	0.84
12	A	932	896	9.06	6.15	0.48	0.65
13	A	863	830	22.02	1.52	0.74	0.85
14	A	692	665	19.68	8.86	0.38	0.55
15	A	590	568	12.14	14.44	0.20	0.33
16	A	387	372	7.44	2.82	0.73	0.84
17	A	242	233	1.09	1.39	0.50	0.67
18	A	101	97	0.48	1.68	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12635.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12144.9 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/cc-pVDZ

A	B	C
0.29390	0.05011	0.04469

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	1.107	-0.377
C2	1.282	0.903	0.395
Br3	-1.345	-0.226	0.036
Cl4	2.149	-0.581	-0.086
H5	-0.433	2.077	-0.118
H6	0.174	1.057	-1.457
H7	1.960	1.744	0.199
H8	1.095	0.837	1.472

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5048	1.9420	2.7432	1.0961	1.0944	2.1343	2.1625
C2	1.5048		2.8815	1.7853	2.1405	2.1637	1.0977	1.0951
Br3	1.9420	2.8815		3.5139	2.4815	2.4859	3.8508	3.0238
Cl4	2.7432	1.7853	3.5139		3.7060	2.9092	2.3502	2.3556
H5	1.0961	2.1405	2.4815	3.7060		1.7897	2.4369	2.5302
H6	1.0944	2.1637	2.4859	2.9092	1.7897		2.5311	3.0784
H7	2.1343	1.0977	3.8508	2.3502	2.4369	2.5311		1.7866
H8	2.1625	1.0951	3.0238	2.3556	2.5302	3.0784	1.7866

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	112.701	C1	C2	H7	109.190
C1	C2	H8	111.591	C2	C1	Br3	112.829
C2	C1	Cl4	36.898	C2	C1	H6	111.733
Br3	C1	H5	106.163	Br3	C1	H6	106.552
Cl4	C2	H7	106.777	Cl4	C2	H8	107.291
H5	C1	H6	109.579	H7	C2	H8	109.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.068
3	Br	-0.086
4	Cl	-0.113
5	H	0.091
6	H	0.099
7	H	0.090
8	H	0.097

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

	x	y	z	Total
	0.328	2.624	0.109	2.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.766	2.688	0.371
y	2.688	-40.036	-0.097
z	0.371	-0.097	-42.664

Traceless
	x	y	z
x	-5.417	2.688	0.371
y	2.688	4.679	-0.097
z	0.371	-0.097	0.738

Polar
3z²-r²	1.475
x²-y²	-6.731
xy	2.688
xz	0.371
yz	-0.097

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

	x	y	z
x	7.948	0.326	-0.264
y	0.326	7.124	0.045
z	-0.264	0.045	5.130

<r²> (average value of r²) Å²

<r²>	219.124
(<r²>)^1/2	14.803

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

using model chemistry: B1B95/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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