All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-478.035128
Energy at 298.15K	-478.041267
HF Energy	-478.035128
Nuclear repulsion energy	107.094686

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/6-31G(2df,p)

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'	3112	3003	25.57
2	A'	3061	2954	20.84
3	A'	3038	2932	21.82
4	A'	2692	2598	7.37
5	A'	1516	1463	1.22
6	A'	1497	1444	2.67
7	A'	1418	1368	1.05
8	A'	1294	1249	42.08
9	A'	1112	1073	1.41
10	A'	990	956	3.31
11	A'	851	822	1.21
12	A'	670	647	1.98
13	A'	290	279	2.30
14	A"	3129	3019	31.25
15	A"	3104	2995	0.09
16	A"	1505	1453	5.91
17	A"	1270	1226	0.39
18	A"	1039	1002	0.27
19	A"	783	755	2.97
20	A"	246	238	0.49
21	A"	144	139	17.62

Unscaled Zero Point Vibrational Energy (zpe) 16379.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15806.4 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/6-31G(2df,p)

A	B	C
0.95101	0.18073	0.16109

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.687	0.000
C2	0.000	0.832	0.000
S3	-0.759	-0.837	0.000
H4	1.987	1.678	0.000
H5	1.867	0.147	0.887
H6	1.867	0.147	-0.887
H7	-0.334	1.373	0.889
H8	-0.334	1.373	-0.889
H9	-2.041	-0.432	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5290	2.7435	1.0946	1.0942	1.0942	2.1691	2.1691	3.7345
C2	1.5290		1.8334	2.1595	2.1775	2.1775	1.0928	1.0928	2.4005
S3	2.7435	1.8334		3.7236	2.9412	2.9412	2.4201	2.4201	1.3440
H4	1.0946	2.1595	3.7236		1.7736	1.7736	2.5035	2.5035	4.5469
H5	1.0942	2.1775	2.9412	1.7736		1.7736	2.5196	3.0822	4.0487
H6	1.0942	2.1775	2.9412	1.7736	1.7736		3.0822	2.5196	4.0487
H7	2.1691	1.0928	2.4201	2.5035	2.5196	3.0822		1.7771	2.6389
H8	2.1691	1.0928	2.4201	2.5035	3.0822	2.5196	1.7771		2.6389
H9	3.7345	2.4005	1.3440	4.5469	4.0487	4.0487	2.6389	2.6389

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	109.019		C1	C2	H7	110.548
C1	C2	H8	110.548		C2	C1	H4	109.683
C2	C1	H5	111.136		C2	C1	H6	111.136
C2	S3	H9	96.930		S3	C2	H7	108.946
S3	C2	H8	108.946		H4	C1	H5	108.253
H4	C1	H6	108.253		H5	C1	H6	108.286
H7	C2	H8	108.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.433
2	C	-0.232
3	S	-0.262
4	H	0.144
5	H	0.157
6	H	0.157
7	H	0.154
8	H	0.154
9	H	0.161

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

	x	y	z	Total
	0.079	1.769	0.000	1.771
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	6.661	0.860	0.000
y	0.860	6.291	0.000
z	0.000	0.000	5.039

<r²> (average value of r²) Ų

<r2>	83.522
(<r2>)1/2	9.139

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-478.035995
Energy at 298.15K
HF Energy	-478.035995
Nuclear repulsion energy	106.823474

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31G(2df,p)

A	B	C
0.96137	0.17440	0.15992

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.644	-0.351	-0.054
C2	0.499	0.647	0.091
S3	-1.168	-0.100	-0.079
H4	2.609	0.166	0.016
H5	1.610	-1.106	0.739
H6	1.593	-0.868	-1.016
H7	0.548	1.181	1.043
H8	0.530	1.396	-0.705
H9	-1.069	-0.942	0.964

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5265	2.8233	1.0965	1.0947	1.0933	2.1803	2.1724	2.9574
C2	1.5265		1.8341	2.1653	2.1740	2.1721	1.0929	1.0938	2.3968
S3	2.8233	1.8341		3.7868	3.0648	3.0149	2.4177	2.3479	1.3444
H4	1.0965	2.1653	3.7868		1.7718	1.7788	2.5163	2.5204	3.9561
H5	1.0947	2.1740	3.0648	1.7718		1.7706	2.5398	3.0838	2.6928
H6	1.0933	2.1721	3.0149	1.7788	1.7706		3.0872	2.5202	3.3185
H7	2.1803	1.0929	2.4177	2.5163	2.5398	3.0872		1.7619	2.6700
H8	2.1724	1.0938	2.3479	2.5204	3.0838	2.5202	1.7619		3.2880
H9	2.9574	2.3968	1.3444	3.9561	2.6928	3.3185	2.6700	3.2880

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	113.998		C1	C2	H7	111.613
C1	C2	H8	110.931		C2	C1	H4	110.202
C2	C1	H5	110.999		C2	C1	H6	110.937
C2	S3	H9	96.678		S3	C2	H7	108.723
S3	C2	H8	103.737		H4	C1	H5	107.912
H4	C1	H6	108.644		H5	C1	H6	108.049
H7	C2	H8	107.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.422
2	C	-0.235
3	S	-0.261
4	H	0.140
5	H	0.142
6	H	0.157
7	H	0.157
8	H	0.160
9	H	0.162

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

	x	y	z	Total
	1.648	0.123	0.719	1.802
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	6.661	0.860	0.000
y	0.860	6.291	0.000
z	0.000	0.000	5.039

<r²> (average value of r²) Ų

<r2>	84.176
(<r2>)1/2	9.175