All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at TPSSh/Def2TZVPP

	hartrees
Energy at 0K	-478.084731
Energy at 298.15K
HF Energy	-478.084731
Nuclear repulsion energy	107.372503

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/Def2TZVPP

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'	3097	3097	27.31
2	A'	3051	3051	21.55
3	A'	3030	3030	22.64
4	A'	2681	2681	5.22
5	A'	1514	1514	1.85
6	A'	1497	1497	2.54
7	A'	1418	1418	2.26
8	A'	1294	1294	33.20
9	A'	1111	1111	1.14
10	A'	989	989	3.21
11	A'	852	852	0.74
12	A'	668	668	1.57
13	A'	290	290	2.16
14	A"	3113	3113	32.30
15	A"	3088	3088	0.31
16	A"	1503	1503	8.10
17	A"	1270	1270	0.40
18	A"	1039	1039	0.55
19	A"	783	783	2.91
20	A"	244	244	0.53
21	A"	149	149	15.36

Unscaled Zero Point Vibrational Energy (zpe) 16340.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16340.5 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/Def2TZVPP

A	B	C
0.95469	0.18184	0.16203

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

Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.686	0.000
C2	0.000	0.832	0.000
S3	-0.756	-0.836	0.000
H4	1.987	1.673	0.000
H5	1.860	0.146	0.885
H6	1.860	0.146	-0.885
H7	-0.334	1.372	0.887
H8	-0.334	1.372	-0.887
H9	-2.038	-0.439	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5243	2.7365	1.0924	1.0918	1.0918	2.1643	2.1643	3.7295
C2	1.5243		1.8323	2.1574	2.1708	2.1708	1.0903	1.0903	2.4024
S3	2.7365	1.8323		3.7178	2.9311	2.9311	2.4165	2.4165	1.3422
H4	1.0924	2.1574	3.7178		1.7692	1.7692	2.5032	2.5032	4.5457
H5	1.0918	2.1708	2.9311	1.7692		1.7692	2.5133	3.0747	4.0397
H6	1.0918	2.1708	2.9311	1.7692	1.7692		3.0747	2.5133	4.0397
H7	2.1643	1.0903	2.4165	2.5032	2.5133	3.0747		1.7733	2.6396
H8	2.1643	1.0903	2.4165	2.5032	3.0747	2.5133	1.7733		2.6396
H9	3.7295	2.4024	1.3422	4.5457	4.0397	4.0397	2.6396	2.6396

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	108.887		C1	C2	H7	110.654
C1	C2	H8	110.654		C2	C1	H4	109.972
C2	C1	H5	111.075		C2	C1	H6	111.075
C2	S3	H9	97.158		S3	C2	H7	108.890
S3	C2	H8	108.890		H4	C1	H5	108.190
H4	C1	H6	108.190		H5	C1	H6	108.238
H7	C2	H8	108.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.144
2	C	-0.041
3	S	-0.184
4	H	0.047
5	H	0.062
6	H	0.062
7	H	0.064
8	H	0.064
9	H	0.070

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

	x	y	z	Total
	0.080	1.656	0.000	1.658
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	7.426	0.952	0.000
y	0.952	7.036	0.000
z	0.000	0.000	5.401

<r²> (average value of r²) Ų

<r2>	83.357
(<r2>)1/2	9.130

Energy calculated at TPSSh/Def2TZVPP

	hartrees
Energy at 0K	-478.085569
Energy at 298.15K
HF Energy	-478.085569
Nuclear repulsion energy	107.081688

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at TPSSh/Def2TZVPP

A	B	C
0.96702	0.17515	0.16075

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

Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.350	-0.053
C2	0.497	0.644	0.091
S3	-1.164	-0.101	-0.080
H4	2.604	0.166	0.014
H5	1.607	-1.102	0.739
H6	1.590	-0.868	-1.012
H7	0.547	1.178	1.041
H8	0.530	1.392	-0.704
H9	-1.080	-0.920	0.980

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5228	2.8165	1.0942	1.0922	1.0909	2.1743	2.1667	2.9662
C2	1.5228		1.8282	2.1616	2.1682	2.1670	1.0906	1.0917	2.3927
S3	2.8165	1.8282		3.7783	3.0581	3.0068	2.4118	2.3427	1.3426
H4	1.0942	2.1616	3.7783		1.7683	1.7744	2.5113	2.5134	3.9603
H5	1.0922	2.1682	3.0581	1.7683		1.7664	2.5318	3.0759	2.7042
H6	1.0909	2.1670	3.0068	1.7744	1.7664		3.0795	2.5151	3.3318
H7	2.1743	1.0906	2.4118	2.5113	2.5318	3.0795		1.7575	2.6554
H8	2.1667	1.0917	2.3427	2.5134	3.0759	2.5151	1.7575		3.2826
H9	2.9662	2.3927	1.3426	3.9603	2.7042	3.3318	2.6554	3.2826

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	114.075		C1	C2	H7	111.528
C1	C2	H8	110.858		C2	C1	H4	110.298
C2	C1	H5	110.945		C2	C1	H6	110.925
C2	S3	H9	96.786		S3	C2	H7	108.798
S3	C2	H8	103.826		H4	C1	H5	107.953
H4	C1	H6	108.593		H5	C1	H6	108.027
H7	C2	H8	107.284

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.133
2	C	-0.027
3	S	-0.182
4	H	0.045
5	H	0.044
6	H	0.059
7	H	0.064
8	H	0.063
9	H	0.067

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

	x	y	z	Total
	1.524	0.147	0.667	1.670
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	7.426	0.952	0.000
y	0.952	7.036	0.000
z	0.000	0.000	5.401

<r²> (average value of r²) Ų

<r2>	84.060
(<r2>)1/2	9.168