All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at TPSSh/6-311+G(3df,2p)

	hartrees
Energy at 0K	-478.082247
Energy at 298.15K
HF Energy	-478.082247
Nuclear repulsion energy	107.355935

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/6-311+G(3df,2p)

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'	3093	3093	27.45
2	A'	3048	3048	19.23
3	A'	3026	3026	22.33
4	A'	2679	2679	3.62
5	A'	1514	1514	2.39
6	A'	1496	1496	2.72
7	A'	1418	1418	2.14
8	A'	1293	1293	32.56
9	A'	1110	1110	1.06
10	A'	988	988	3.51
11	A'	851	851	0.77
12	A'	668	668	1.73
13	A'	290	290	2.09
14	A"	3109	3109	28.23
15	A"	3084	3084	0.91
16	A"	1504	1504	8.55
17	A"	1269	1269	0.27
18	A"	1040	1040	0.45
19	A"	782	782	2.75
20	A"	243	243	0.44
21	A"	138	138	14.18

Unscaled Zero Point Vibrational Energy (zpe) 16320.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16320.5 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/6-311+G(3df,2p)

A	B	C
0.95397	0.18180	0.16198

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

Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.686	0.000
C2	0.000	0.833	0.000
S3	-0.757	-0.836	0.000
H4	1.988	1.672	0.000
H5	1.860	0.146	0.885
H6	1.860	0.146	-0.885
H7	-0.335	1.371	0.887
H8	-0.335	1.371	-0.887
H9	-2.039	-0.441	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5249	2.7367	1.0922	1.0916	1.0916	2.1652	2.1652	3.7315
C2	1.5249		1.8329	2.1574	2.1716	2.1716	1.0900	1.0900	2.4048
S3	2.7367	1.8329		3.7177	2.9316	2.9316	2.4159	2.4159	1.3423
H4	1.0922	2.1574	3.7177		1.7687	1.7687	2.5042	2.5042	4.5478
H5	1.0916	2.1716	2.9316	1.7687		1.7691	2.5139	3.0754	4.0415
H6	1.0916	2.1716	2.9316	1.7687	1.7691		3.0754	2.5139	4.0415
H7	2.1652	1.0900	2.4159	2.5042	2.5139	3.0754		1.7738	2.6413
H8	2.1652	1.0900	2.4159	2.5042	3.0754	2.5139	1.7738		2.6413
H9	3.7315	2.4048	1.3423	4.5478	4.0415	4.0415	2.6413	2.6413

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	108.837		C1	C2	H7	110.695
C1	C2	H8	110.695		C2	C1	H4	109.939
C2	C1	H5	111.104		C2	C1	H6	111.104
C2	S3	H9	97.261		S3	C2	H7	108.826
S3	C2	H8	108.826		H4	C1	H5	108.170
H4	C1	H6	108.170		H5	C1	H6	108.251
H7	C2	H8	108.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.248
2	C	-0.126
3	S	-0.331
4	H	0.098
5	H	0.121
6	H	0.121
7	H	0.112
8	H	0.112
9	H	0.141

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

	x	y	z	Total
	0.128	1.696	0.000	1.701
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	7.746	0.948	0.000
y	0.948	7.390	0.000
z	0.000	0.000	6.341

<r²> (average value of r²) Ų

<r2>	83.487
(<r2>)1/2	9.137

Energy calculated at TPSSh/6-311+G(3df,2p)

	hartrees
Energy at 0K	-478.083142
Energy at 298.15K
HF Energy	-478.083142
Nuclear repulsion energy	107.070352

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/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-311+G(3df,2p)

A	B	C
0.96618	0.17514	0.16072

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

Geometric Data calculated at TPSSh/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.351	-0.053
C2	0.497	0.645	0.091
S3	-1.164	-0.101	-0.080
H4	2.603	0.166	0.016
H5	1.606	-1.103	0.738
H6	1.592	-0.866	-1.012
H7	0.546	1.177	1.041
H8	0.530	1.392	-0.704
H9	-1.083	-0.920	0.980

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5234	2.8166	1.0941	1.0919	1.0907	2.1750	2.1676	2.9683
C2	1.5234		1.8287	2.1614	2.1689	2.1676	1.0903	1.0914	2.3950
S3	2.8166	1.8287		3.7780	3.0573	3.0082	2.4110	2.3422	1.3427
H4	1.0941	2.1614	3.7780		1.7679	1.7739	2.5115	2.5149	3.9617
H5	1.0919	2.1689	3.0573	1.7679		1.7661	2.5332	3.0766	2.7057
H6	1.0907	2.1676	3.0082	1.7739	1.7661		3.0801	2.5152	3.3355
H7	2.1750	1.0903	2.4110	2.5115	2.5332	3.0801		1.7579	2.6560
H8	2.1676	1.0914	2.3422	2.5149	3.0766	2.5152	1.7579		3.2837
H9	2.9683	2.3950	1.3427	3.9617	2.7057	3.3355	2.6560	3.2837

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	114.025		C1	C2	H7	111.569
C1	C2	H8	110.910		C2	C1	H4	110.258
C2	C1	H5	110.979		C2	C1	H6	110.955
C2	S3	H9	96.891		S3	C2	H7	108.722
S3	C2	H8	103.780		H4	C1	H5	107.943
H4	C1	H6	108.578		H5	C1	H6	108.027
H7	C2	H8	107.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.166
2	C	-0.184
3	S	-0.304
4	H	0.095
5	H	0.105
6	H	0.115
7	H	0.109
8	H	0.104
9	H	0.125

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

	x	y	z	Total
	1.585	0.177	0.659	1.726
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	7.746	0.948	0.000
y	0.948	7.390	0.000
z	0.000	0.000	6.341

<r²> (average value of r²) Ų

<r2>	84.179
(<r2>)1/2	9.175