All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at TPSSh/aug-cc-pVQZ

	hartrees
Energy at 0K	-478.097726
Energy at 298.15K
HF Energy	-478.097726
Nuclear repulsion energy	107.323409

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/aug-cc-pVQZ

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	26.74
2	A'	3050	3050	19.53
3	A'	3027	3027	22.52
4	A'	2675	2675	3.86
5	A'	1514	1514	2.05
6	A'	1497	1497	2.54
7	A'	1419	1419	2.02
8	A'	1294	1294	33.01
9	A'	1110	1110	0.99
10	A'	988	988	3.51
11	A'	849	849	0.76
12	A'	667	667	1.85
13	A'	290	290	2.11
14	A"	3110	3110	26.99
15	A"	3085	3085	1.17
16	A"	1503	1503	8.06
17	A"	1270	1270	0.25
18	A"	1040	1040	0.46
19	A"	783	783	2.84
20	A"	244	244	0.49
21	A"	151	151	13.47

Unscaled Zero Point Vibrational Energy (zpe) 16328.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16328.8 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/aug-cc-pVQZ

A	B	C
0.95509	0.18153	0.16179

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

Geometric Data calculated at TPSSh/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.689	0.000
C2	0.000	0.834	0.000
S3	-0.756	-0.838	0.000
H4	1.985	1.676	0.000
H5	1.860	0.150	0.884
H6	1.860	0.150	-0.884
H7	-0.336	1.370	0.886
H8	-0.336	1.370	-0.886
H9	-2.040	-0.444	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5240	2.7388	1.0917	1.0911	1.0911	2.1642	2.1642	3.7330
C2	1.5240		1.8348	2.1560	2.1702	2.1702	1.0893	1.0893	2.4067
S3	2.7388	1.8348		3.7191	2.9331	2.9331	2.4165	2.4165	1.3429
H4	1.0917	2.1560	3.7191		1.7680	1.7680	2.5029	2.5029	4.5485
H5	1.0911	2.1702	2.9331	1.7680		1.7683	2.5127	3.0738	4.0428
H6	1.0911	2.1702	2.9331	1.7680	1.7683		3.0738	2.5127	4.0428
H7	2.1642	1.0893	2.4165	2.5029	2.5127	3.0738		1.7725	2.6418
H8	2.1642	1.0893	2.4165	2.5029	3.0738	2.5127	1.7725		2.6418
H9	3.7330	2.4067	1.3429	4.5485	4.0428	4.0428	2.6418	2.6418

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	108.906		C1	C2	H7	110.720
C1	C2	H8	110.720		C2	C1	H4	109.925
C2	C1	H5	111.092		C2	C1	H6	111.092
C2	S3	H9	97.257		S3	C2	H7	108.777
S3	C2	H8	108.777		H4	C1	H5	108.188
H4	C1	H6	108.188		H5	C1	H6	108.256
H7	C2	H8	108.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-1.114
2	C	-0.804
3	S	-0.003
4	H	0.398
5	H	0.367
6	H	0.367
7	H	0.383
8	H	0.383
9	H	0.023

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

	x	y	z	Total
	0.137	1.685	0.000	1.690
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	8.033	0.932	0.000
y	0.932	7.625	0.000
z	0.000	0.000	6.537

<r²> (average value of r²) Ų

<r2>	83.546
(<r2>)1/2	9.140

Energy calculated at TPSSh/aug-cc-pVQZ

	hartrees
Energy at 0K	-478.098513
Energy at 298.15K
HF Energy	-478.098513
Nuclear repulsion energy	107.041762

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/aug-cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at TPSSh/aug-cc-pVQZ

A	B	C
0.96642	0.17498	0.16057

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

Geometric Data calculated at TPSSh/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.642	-0.351	-0.053
C2	0.499	0.645	0.091
S3	-1.165	-0.100	-0.080
H4	2.603	0.164	0.018
H5	1.604	-1.104	0.736
H6	1.593	-0.865	-1.013
H7	0.547	1.176	1.041
H8	0.531	1.392	-0.703
H9	-1.081	-0.923	0.978

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5225	2.8177	1.0935	1.0914	1.0902	2.1739	2.1667	2.9672
C2	1.5225		1.8309	2.1600	2.1676	2.1664	1.0897	1.0907	2.3964
S3	2.8177	1.8309		3.7789	3.0567	3.0097	2.4116	2.3435	1.3433
H4	1.0935	2.1600	3.7789		1.7672	1.7732	2.5097	2.5143	3.9600
H5	1.0914	2.1676	3.0567	1.7672		1.7655	2.5320	3.0750	2.7027
H6	1.0902	2.1664	3.0097	1.7732	1.7655		3.0784	2.5134	3.3344
H7	2.1739	1.0897	2.4116	2.5097	2.5320	3.0784		1.7572	2.6573
H8	2.1667	1.0907	2.3435	2.5143	3.0750	2.5134	1.7572		3.2845
H9	2.9672	2.3964	1.3433	3.9600	2.7027	3.3344	2.6573	3.2845

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	114.023		C1	C2	H7	111.581
C1	C2	H8	110.939		C2	C1	H4	110.234
C2	C1	H5	110.964		C2	C1	H6	110.947
C2	S3	H9	96.843		S3	C2	H7	108.659
S3	C2	H8	103.770		H4	C1	H5	107.961
H4	C1	H6	108.586		H5	C1	H6	108.050
H7	C2	H8	107.399

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-1.135
2	C	-0.810
3	S	-0.002
4	H	0.374
5	H	0.373
6	H	0.389
7	H	0.371
8	H	0.407
9	H	0.033

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

	x	y	z	Total
	1.574	0.179	0.649	1.712
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	8.033	0.932	0.000
y	0.932	7.625	0.000
z	0.000	0.000	6.537

<r²> (average value of r²) Ų

<r2>	84.212
(<r2>)1/2	9.177