CCCBDB calculation results Page

using model chemistry: LSDA/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at LSDA/6-31G

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-476.467812
Energy at 298.15K
HF Energy	-476.467812
Nuclear repulsion energy	105.791944

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3042	15.96
2	A	3083	3020	4.58
3	A	3066	3003	17.57
4	A	3031	2969	10.80
5	A	2983	2922	17.53
6	A	2447	2397	41.87
7	A	1481	1451	8.70
8	A	1470	1440	18.92
9	A	1464	1435	5.77
10	A	1402	1374	15.92
11	A	1281	1255	14.40
12	A	1255	1229	4.08
13	A	1111	1089	5.86
14	A	1072	1050	5.78
15	A	1007	987	13.36
16	A	841	824	16.78
17	A	734	719	4.47
18	A	631	619	5.69
19	A	323	316	3.96
20	A	268	262	0.88
21	A	210	205	31.64

Unscaled Zero Point Vibrational Energy (zpe) 16131.2 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 15803.7 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 LSDA/6-31G

A	B	C
0.93384	0.17271	0.15779

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

Geometric Data calculated at LSDA/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.362	-0.060
C2	0.535	0.657	0.097
S3	-1.182	-0.091	-0.076
H4	2.626	0.122	-0.010
H5	1.593	-1.123	0.740
H6	1.550	-0.887	-1.027
H7	0.589	1.183	1.064
H8	0.567	1.418	-0.701
H9	-1.021	-1.033	0.937

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5055	2.8275	1.1057	1.1053	1.1031	2.1773	2.1708	2.9136
C2	1.5055		1.8809	2.1607	2.1677	2.1623	1.1026	1.1030	2.4465
S3	2.8275	1.8809		3.8141	3.0706	2.9998	2.4620	2.3924	1.3931
H4	1.1057	2.1607	3.8141		1.7833	1.7911	2.5359	2.5290	3.9413
H5	1.1053	2.1677	3.0706	1.7833		1.7832	2.5358	3.0957	2.6229
H6	1.1031	2.1623	2.9998	1.7911	1.7832		3.0955	2.5265	3.2386
H7	2.1773	1.1026	2.4620	2.5359	2.5358	3.0955		1.7810	2.7429
H8	2.1708	1.1030	2.3924	2.5290	3.0957	2.5265	1.7810		3.3485
H9	2.9136	2.4465	1.3931	3.9413	2.6229	3.2386	2.7429	3.3485

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.754	C1	C2	H7	112.277
C1	C2	H8	111.728	C2	C1	H4	110.748
C2	C1	H5	111.336	C2	C1	H6	111.038
C2	S3	H9	95.554	S3	C2	H7	108.379
S3	C2	H8	103.510	H4	C1	H5	107.517
H4	C1	H6	108.359	H5	C1	H6	107.695
H7	C2	H8	107.704

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.488
2	C	-0.551
3	S	-0.003
4	H	0.178
5	H	0.172
6	H	0.195
7	H	0.209
8	H	0.217
9	H	0.072

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

	x	y	z	Total
	1.996	-0.070	0.963	2.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.579	1.464	-1.038
y	1.464	-26.680	-1.737
z	-1.038	-1.737	-27.337

Traceless
	x	y	z
x	-2.570	1.464	-1.038
y	1.464	1.778	-1.737
z	-1.038	-1.737	0.792

Polar
3z²-r²	1.584
x²-y²	-2.899
xy	1.464
xz	-1.038
yz	-1.737

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

	x	y	z
x	6.875	0.516	0.095
y	0.516	5.167	-0.518
z	0.095	-0.518	4.867

<r²> (average value of r²) Å²

<r²>	85.329
(<r²>)^1/2	9.237

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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: LSDA/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)