All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at TPSSh/STO-3G

	hartrees
Energy at 0K	-472.701964
Energy at 298.15K
HF Energy	-472.701964
Nuclear repulsion energy	106.171797

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 TPSSh/STO-3G

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'	3482	3482	1.55
2	A'	3319	3319	3.24
3	A'	3310	3310	5.58
4	A'	2981	2981	28.08
5	A'	1704	1704	0.63
6	A'	1682	1682	2.78
7	A'	1582	1582	0.04
8	A'	1446	1446	28.85
9	A'	1220	1220	1.13
10	A'	1093	1093	1.27
11	A'	999	999	4.98
12	A'	794	794	0.10
13	A'	312	312	1.24
14	A"	3487	3487	3.00
15	A"	3415	3415	7.84
16	A"	1694	1694	2.39
17	A"	1384	1384	0.17
18	A"	1137	1137	0.68
19	A"	845	845	2.66
20	A"	233	233	0.11
21	A"	158	158	10.95

Unscaled Zero Point Vibrational Energy (zpe) 18137.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18137.5 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 TPSSh/STO-3G

A	B	C
0.94323	0.17668	0.15774

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

Geometric Data calculated at TPSSh/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.549	0.691	0.000
C2	0.000	0.820	0.000
S3	-0.777	-0.843	0.000
H4	2.014	1.690	0.000
H5	1.896	0.147	0.893
H6	1.896	0.147	-0.893
H7	-0.314	1.396	0.891
H8	-0.314	1.396	-0.891
H9	-2.045	-0.351	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5544	2.7860	1.1023	1.1019	1.1019	2.1824	2.1824	3.7418
C2	1.5544		1.8356	2.1941	2.2015	2.2015	1.1064	1.1064	2.3564
S3	2.7860	1.8356		3.7691	2.9872	2.9872	2.4538	2.4538	1.3604
H4	1.1023	2.1941	3.7691		1.7868	1.7868	2.5104	2.5104	4.5433
H5	1.1019	2.2015	2.9872	1.7868		1.7866	2.5389	3.1032	4.0717
H6	1.1019	2.2015	2.9872	1.7868	1.7866		3.1032	2.5389	4.0717
H7	2.1824	1.1064	2.4538	2.5104	2.5389	3.1032		1.7818	2.6154
H8	2.1824	1.1064	2.4538	2.5104	3.1032	2.5389	1.7818		2.6154
H9	3.7418	2.3564	1.3604	4.5433	4.0717	4.0717	2.6154	2.6154

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	110.263		C1	C2	H7	109.045
C1	C2	H8	109.045		C2	C1	H4	110.194
C2	C1	H5	110.800		C2	C1	H6	110.800
C2	S3	H9	93.820		S3	C2	H7	110.577
S3	C2	H8	110.577		H4	C1	H5	108.318
H4	C1	H6	108.318		H5	C1	H6	108.326
H7	C2	H8	107.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.202
2	C	-0.198
3	S	0.086
4	H	0.070
5	H	0.070
6	H	0.070
7	H	0.066
8	H	0.066
9	H	-0.028

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

	x	y	z	Total
	-0.229	0.898	0.000	0.927
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	3.355	0.451	0.000
y	0.451	2.895	0.000
z	0.000	0.000	1.712

<r²> (average value of r²) Ų

<r2>	83.475
(<r2>)1/2	9.136

Energy calculated at TPSSh/STO-3G

	hartrees
Energy at 0K	-472.703298
Energy at 298.15K
HF Energy	-472.703298
Nuclear repulsion energy	105.981120

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 TPSSh/STO-3G

Rotational Constants (cm^-1) from geometry optimized at TPSSh/STO-3G

A	B	C
0.94642	0.17143	0.15743

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

Geometric Data calculated at TPSSh/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.664	-0.352	-0.055
C2	0.481	0.652	0.088
S3	-1.178	-0.105	-0.081
H4	2.627	0.180	0.023
H5	1.628	-1.115	0.740
H6	1.626	-0.865	-1.029
H7	0.571	1.181	1.056
H8	0.558	1.415	-0.706
H9	-1.027	-0.908	1.007

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5583	2.8524	1.1030	1.1023	1.1018	2.1856	2.1838	2.9457
C2	1.5583		1.8313	2.1983	2.2057	2.2053	1.1063	1.1039	2.3561
S3	2.8524	1.8313		3.8167	3.0933	3.0562	2.4507	2.3910	1.3603
H4	1.1030	2.1983	3.8167		1.7859	1.7885	2.5090	2.5168	3.9375
H5	1.1023	2.2057	3.0933	1.7859		1.7864	2.5475	3.1045	2.6770
H6	1.1018	2.2053	3.0562	1.7885	1.7864		3.1059	2.5389	3.3450
H7	2.1856	1.1063	2.4507	2.5090	2.5475	3.1059		1.7771	2.6305
H8	2.1838	1.1039	2.3910	2.5168	3.1045	2.5389	1.7771		3.2930
H9	2.9457	2.3561	1.3603	3.9375	2.6770	3.3450	2.6305	3.2930

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	114.363		C1	C2	H7	109.039
C1	C2	H8	109.032		C2	C1	H4	110.213
C2	C1	H5	110.833		C2	C1	H6	110.835
C2	S3	H9	94.000		S3	C2	H7	110.644
S3	C2	H8	106.445		H4	C1	H5	108.157
H4	C1	H6	108.425		H5	C1	H6	108.290
H7	C2	H8	107.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.203
2	C	-0.200
3	S	0.089
4	H	0.069
5	H	0.065
6	H	0.070
7	H	0.066
8	H	0.072
9	H	-0.027

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

	x	y	z	Total
	0.739	-0.064	0.548	0.922
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	3.355	0.451	0.000
y	0.451	2.895	0.000
z	0.000	0.000	1.712

<r²> (average value of r²) Ų

<r2>	83.789
(<r2>)1/2	9.154