CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-1455.919474
Energy at 298.15K
HF Energy	-1455.919474
Nuclear repulsion energy	340.514718

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3384	3040	1.92
2	A	3370	3028	0.77
3	A	3307	2971	7.78
4	A	1624	1459	5.40
5	A	1497	1345	10.07
6	A	1442	1295	26.83
7	A	1384	1243	35.76
8	A	1309	1176	4.72
9	A	1154	1037	2.06
10	A	1041	936	31.51
11	A	871	783	30.42
12	A	809	727	142.89
13	A	738	663	34.25
14	A	420	377	7.92
15	A	363	326	1.33
16	A	280	251	1.49
17	A	197	177	4.86
18	A	117	105	4.51

Unscaled Zero Point Vibrational Energy (zpe) 11652.7 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10470.0 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 HF/6-31G*

A	B	C
0.11733	0.04879	0.03566

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.678	-0.820	0.404
C2	-0.412	-0.078	-0.354
Cl3	2.302	-0.287	-0.095
H4	0.581	-0.661	1.466
H5	0.607	-1.873	0.184
Cl6	-1.968	-0.876	-0.017
Cl7	-0.484	1.637	0.080
H8	-0.255	-0.132	-1.416

Atom - Atom Distances (Å)

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5207	1.7815	1.0775	1.0777	2.6794	2.7367	2.1578
C2	1.5207		2.7343	2.1533	2.1325	1.7809	1.7709	1.0743
Cl3	1.7815	2.7343		2.3533	2.3385	4.3113	3.3900	2.8822
H4	1.0775	2.1533	2.3533		1.7639	2.9565	2.8862	3.0464
H5	1.0777	2.1325	2.3385	1.7639		2.7681	3.6765	2.5167
Cl6	2.6794	1.7809	4.3113	2.9565	2.7681		2.9200	2.3335
Cl7	2.7367	1.7709	3.3900	2.8862	3.6765	2.9200		2.3279
H8	2.1578	1.0743	2.8822	3.0464	2.5167	2.3335	2.3279

picture of 1,1,2-trichloroethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	108.234	C1	C2	Cl7	112.273
C1	C2	H8	111.349	C2	C1	Cl3	111.553
C2	C1	H4	110.794	C2	C1	H5	109.118
Cl3	C1	H4	108.272	Cl3	C1	H5	107.168
H4	C1	H5	109.860	Cl6	C2	Cl7	110.598
Cl6	C2	H8	107.009	Cl7	C2	H8	107.263

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.386
2	C	-0.328
3	Cl	-0.056
4	H	0.253
5	H	0.249
6	Cl	-0.016
7	Cl	0.002
8	H	0.282

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

	x	y	z	Total
	-0.070	-1.481	-0.131	1.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-57.054	-0.296	0.563
y	-0.296	-50.795	-0.446
z	0.563	-0.446	-48.822

Traceless
	x	y	z
x	-7.246	-0.296	0.563
y	-0.296	2.143	-0.446
z	0.563	-0.446	5.103

Polar
3z²-r²	10.206
x²-y²	-6.259
xy	-0.296
xz	0.563
yz	-0.446

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

	x	y	z
x	8.863	0.963	-0.481
y	0.963	7.355	0.056
z	-0.481	0.056	4.955

<r²> (average value of r²) Å²

<r²>	271.289
(<r²>)^1/2	16.471

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-1455.916472
Energy at 298.15K
HF Energy	-1455.916472
Nuclear repulsion energy	347.964209

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3006	5.26
2	A'	3291	2957	12.04
3	A'	1619	1455	4.59
4	A'	1485	1335	38.21
5	A'	1415	1271	8.87
6	A'	1117	1004	7.96
7	A'	857	770	26.57
8	A'	692	622	22.46
9	A'	576	518	21.71
10	A'	311	280	1.76
11	A'	179	161	0.38
12	A"	3355	3015	1.30
13	A"	1415	1272	51.61
14	A"	1339	1203	0.76
15	A"	1059	952	49.34
16	A"	798	717	99.53
17	A"	337	303	1.16
18	A"	108	97	0.97

Unscaled Zero Point Vibrational Energy (zpe) 11650.2 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10467.7 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 HF/6-31G*

A	B	C
0.09116	0.06253	0.04347

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.044	-0.831	0.000
C2	-0.611	0.626	0.000
Cl3	0.288	-2.004	0.000
H4	-1.639	-1.015	0.881
H5	-1.639	-1.015	-0.881
Cl6	0.288	1.062	-1.464
Cl7	0.288	1.062	1.464
H8	-1.500	1.232	0.000

Atom - Atom Distances (Å)

	C1	C2	Cl3	H4	H5	Cl6	Cl7	H8
C1		1.5206	1.7747	1.0790	1.0790	2.7391	2.7391	2.1137
C2	1.5206		2.7798	2.1275	2.1275	1.7727	1.7727	1.0764
Cl3	1.7747	2.7798		2.3385	2.3385	3.3977	3.3977	3.6978
H4	1.0790	2.1275	2.3385		1.7623	3.6780	2.8923	2.4178
H5	1.0790	2.1275	2.3385	1.7623		2.8923	3.6780	2.4178
Cl6	2.7391	1.7727	3.3977	3.6780	2.8923		2.9290	2.3178
Cl7	2.7391	1.7727	3.3977	2.8923	3.6780	2.9290		2.3178
H8	2.1137	1.0764	3.6978	2.4178	2.4178	2.3178	2.3178

picture of 1,1,2-trichloroethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.328	C1	C2	Cl7	112.328
C1	C2	H8	107.733	C2	C1	Cl3	114.819
C2	C1	H4	108.660	C2	C1	H5	108.660
Cl3	C1	H4	107.554	Cl3	C1	H5	107.554
H4	C1	H5	109.508	Cl6	C2	Cl7	111.404
Cl6	C2	H8	106.301	Cl7	C2	H8	106.301

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.384
2	C	-0.331
3	Cl	-0.042
4	H	0.244
5	H	0.244
6	Cl	-0.001
7	Cl	-0.001
8	H	0.271

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

	x	y	z	Total
	-3.160	0.263	0.000	3.171
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.581	0.175	0.001
y	0.175	-53.963	-0.000
z	0.001	-0.000	-52.273

Traceless
	x	y	z
x	6.537	0.175	0.001
y	0.175	-4.536	-0.000
z	0.001	-0.000	-2.001

Polar
3z²-r²	-4.002
x²-y²	7.382
xy	0.175
xz	0.001
yz	-0.000

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

	x	y	z
x	6.302	-0.242	-0.018
y	-0.242	6.835	-0.006
z	-0.018	-0.006	7.712

<r²> (average value of r²) Å²

<r²>	243.611
(<r²>)^1/2	15.608

All results from a given calculation for CH₂ClCHCl₂ (1,1,2-trichloroethane)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	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 CH2ClCHCl2 (1,1,2-trichloroethane)

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for CH₂ClCHCl₂ (1,1,2-trichloroethane)