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 HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-3109.938223
Energy at 298.15K
HF Energy	-3109.938223
Nuclear repulsion energy	289.235288

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 HSEh1PBE/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'	3144	3000	6.83	34.85	0.07	0.12
2	A'	3130	2987	2.91	120.41	0.07	0.13
3	A'	1500	1431	1.26	14.90	0.74	0.85
4	A'	1493	1425	6.90	2.14	0.73	0.85
5	A'	1331	1270	2.56	13.98	0.59	0.74
6	A'	1235	1179	39.63	2.29	0.43	0.60
7	A'	1090	1040	1.45	7.69	0.75	0.85
8	A'	761	726	33.46	47.28	0.30	0.46
9	A'	659	629	55.67	12.15	0.25	0.40
10	A'	253	241	0.97	4.45	0.34	0.50
11	A'	194	185	7.89	0.14	0.28	0.44
12	A"	3224	3077	0.99	12.43	0.75	0.86
13	A"	3196	3050	0.60	85.93	0.75	0.86
14	A"	1300	1241	0.08	9.07	0.75	0.86
15	A"	1137	1085	2.42	0.32	0.75	0.86
16	A"	980	935	0.09	7.94	0.75	0.86
17	A"	769	734	4.33	0.03	0.75	0.86
18	A"	114	108	5.87	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12753.9 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12171.0 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 HSEh1PBE/6-31G**

A	B	C
0.95806	0.03288	0.03218

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

Geometric Data calculated at HSEh1PBE/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	-0.231	0.000
Br3	-1.589	-0.479	0.000
Cl4	2.699	0.789	0.000
H5	-0.056	1.274	0.893
H6	-0.056	1.274	-0.893
H7	1.256	-0.862	0.889
H8	1.256	-0.862	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5087	1.9511	2.7020	1.0892	1.0892	2.1595	2.1595
C2	1.5087		2.8216	1.7948	2.1675	2.1675	1.0905	1.0905
Br3	1.9511	2.8216		4.4709	2.4945	2.4945	3.0050	3.0050
Cl4	2.7020	1.7948	4.4709		2.9360	2.9360	2.3656	2.3656
H5	1.0892	2.1675	2.4945	2.9360		1.7861	2.5066	3.0758
H6	1.0892	2.1675	2.4945	2.9360	1.7861		3.0758	2.5066
H7	2.1595	1.0905	3.0050	2.3656	2.5066	3.0758		1.7787
H8	2.1595	1.0905	3.0050	2.3656	3.0758	2.5066	1.7787

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	109.448	C1	C2	H7	111.355
C1	C2	H8	111.355	C2	C1	Br3	108.611
C2	C1	Cl4	38.783	C2	C1	H6	112.082
Br3	C1	H5	106.813	Br3	C1	H6	106.813
Cl4	C2	H7	107.626	Cl4	C2	H8	107.626
H5	C1	H6	110.148	H7	C2	H8	109.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.263
2	C	-0.355
3	Br	-0.124
4	Cl	-0.059
5	H	0.198
6	H	0.198
7	H	0.203
8	H	0.203

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

	x	y	z	Total
	-0.202	-0.053	0.000	0.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.982	-2.215	0.000
y	-2.215	-42.825	0.000
z	0.000	0.000	-43.122

Traceless
	x	y	z
x	-7.009	-2.215	0.000
y	-2.215	3.728	0.000
z	0.000	0.000	3.281

Polar
3z²-r²	6.563
x²-y²	-7.158
xy	-2.215
xz	0.000
yz	0.000

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

	x	y	z
x	10.000	1.894	0.000
y	1.894	6.297	0.000
z	0.000	0.000	5.164

<r²> (average value of r²) Å²

<r²>	281.974
(<r²>)^1/2	16.792

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-3109.935618
Energy at 298.15K
HF Energy	-3109.935618
Nuclear repulsion energy	306.048356

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 HSEh1PBE/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	3202	3056	1.11	46.11	0.75	0.86
2	A	3177	3032	1.43	84.12	0.75	0.86
3	A	3124	2982	9.59	140.71	0.05	0.10
4	A	3104	2962	9.65	113.58	0.19	0.32
5	A	1479	1411	2.10	7.26	0.69	0.82
6	A	1470	1403	11.63	16.25	0.75	0.86
7	A	1348	1287	24.22	4.33	0.75	0.86
8	A	1300	1241	45.35	1.44	0.52	0.69
9	A	1224	1168	3.20	16.95	0.75	0.85
10	A	1157	1104	1.57	6.03	0.73	0.85
11	A	1057	1009	1.94	3.78	0.72	0.84
12	A	945	901	9.32	6.36	0.43	0.60
13	A	876	836	22.30	1.62	0.72	0.84
14	A	695	664	19.16	9.18	0.40	0.57
15	A	590	563	11.65	14.52	0.20	0.34
16	A	392	374	8.11	2.36	0.71	0.83
17	A	244	233	1.28	1.01	0.33	0.50
18	A	102	98	0.56	1.22	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12743.2 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12160.8 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 HSEh1PBE/6-31G**

A	B	C
0.29238	0.05030	0.04482

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	1.114	-0.379
C2	1.279	0.903	0.398
Br3	-1.342	-0.227	0.036
Cl4	2.145	-0.581	-0.087
H5	-0.433	2.078	-0.115
H6	0.171	1.066	-1.455
H7	1.957	1.742	0.215
H8	1.079	0.830	1.468

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5074	1.9453	2.7461	1.0916	1.0897	2.1353	2.1560
C2	1.5074		2.8770	1.7861	2.1393	2.1654	1.0937	1.0910
Br3	1.9453	2.8770		3.5070	2.4822	2.4865	3.8459	3.0050
Cl4	2.7461	1.7861	3.5070		3.7046	2.9123	2.3504	2.3552
H5	1.0916	2.1393	2.4822	3.7046		1.7851	2.4369	2.5207
H6	1.0897	2.1654	2.4865	2.9123	1.7851		2.5375	3.0703
H7	2.1353	1.0937	3.8459	2.3504	2.4369	2.5375		1.7808
H8	2.1560	1.0910	3.0050	2.3552	2.5207	3.0703	1.7808

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	112.703	C1	C2	H7	109.320
C1	C2	H8	111.131	C2	C1	Br3	112.253
C2	C1	Cl4	36.872	C2	C1	H6	111.967
Br3	C1	H5	106.209	Br3	C1	H6	106.602
Cl4	C2	H7	106.934	Cl4	C2	H8	107.412
H5	C1	H6	109.842	H7	C2	H8	109.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	-0.350
3	Br	-0.111
4	Cl	-0.047
5	H	0.187
6	H	0.198
7	H	0.190
8	H	0.202

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

	x	y	z	Total
	0.305	2.771	0.124	2.790
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.138	2.881	0.458
y	2.881	-40.015	-0.131
z	0.458	-0.131	-42.716

Traceless
	x	y	z
x	-5.772	2.881	0.458
y	2.881	4.912	-0.131
z	0.458	-0.131	0.860

Polar
3z²-r²	1.720
x²-y²	-7.123
xy	2.881
xz	0.458
yz	-0.131

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

	x	y	z
x	8.071	0.197	-0.282
y	0.197	7.200	0.082
z	-0.282	0.082	5.350

<r²> (average value of r²) Å²

<r²>	218.693
(<r²>)^1/2	14.788

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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