All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-476.748645
Energy at 298.15K	-476.755069
HF Energy	-476.748645
Nuclear repulsion energy	107.560382

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 HF/6-31+G**

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'	3255	2943	44.52
2	A'	3223	2914	22.25
3	A'	3186	2881	30.86
4	A'	2890	2613	14.03
5	A'	1625	1469	1.63
6	A'	1618	1463	3.80
7	A'	1546	1398	3.08
8	A'	1436	1299	50.71
9	A'	1208	1092	3.50
10	A'	1060	958	2.76
11	A'	948	857	4.14
12	A'	726	657	3.17
13	A'	328	297	2.94
14	A"	3281	2967	34.95
15	A"	3254	2942	7.25
16	A"	1615	1461	7.97
17	A"	1378	1246	0.30
18	A"	1145	1035	0.42
19	A"	850	769	2.10
20	A"	269	243	1.73
21	A"	193	175	22.22

Unscaled Zero Point Vibrational Energy (zpe) 17516.9 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 15838.8 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 HF/6-31+G**

A	B	C
0.97299	0.18080	0.16157

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_s

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.360
2	C	-0.335
3	S	-0.085
4	H	0.139
5	H	0.144
6	H	0.144
7	H	0.156
8	H	0.156
9	H	0.040

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

	x	y	z	Total
	-0.047	1.916	0.000	1.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.064 -0.235 0.029 y -0.235 -28.971 -0.000 z 0.029 -0.000 -29.503

Traceless   x y z x 4.173 -0.235 0.029 y -0.235 -1.687 -0.000 z 0.029 -0.000 -2.486

Polar 3z2-r2 -4.972 x2-y2 3.906 xy -0.235 xz 0.029 yz -0.000

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

	x	y	z
x	6.402	0.844	0.002
y	0.844	6.286	0.001
z	0.002	0.001	5.388

<r²> (average value of r²) Ų

<r2>	83.818
(<r2>)1/2	9.155

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-476.749270
Energy at 298.15K	-476.755759
HF Energy	-476.749270
Nuclear repulsion energy	107.330431

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 HF/6-31+G**

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	3280	2966	37.66
2	A	3257	2945	10.48
3	A	3242	2931	49.20
4	A	3222	2913	11.25
5	A	3179	2875	35.13
6	A	2886	2609	11.24
7	A	1619	1464	2.47
8	A	1613	1459	8.49
9	A	1604	1450	1.64
10	A	1544	1396	3.18
11	A	1441	1303	26.54
12	A	1392	1259	3.27
13	A	1227	1110	14.68
14	A	1155	1045	0.34
15	A	1055	954	5.45
16	A	950	859	9.73
17	A	795	719	1.27
18	A	718	649	6.83
19	A	353	319	1.77
20	A	274	248	2.81
21	A	228	206	21.40

Unscaled Zero Point Vibrational Energy (zpe) 17515.5 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 15837.5 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 HF/6-31+G**

A	B	C
0.97663	0.17520	0.16085

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

Geometric Data calculated at HF/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.643	-0.350	-0.051
C2	0.495	0.642	0.089
S3	-1.163	-0.100	-0.080
H4	2.594	0.169	0.025
H5	1.610	-1.102	0.732
H6	1.603	-0.859	-1.007
H7	0.548	1.168	1.034
H8	0.539	1.388	-0.696
H9	-1.109	-0.911	0.970

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5238	2.8170	1.0868	1.0855	1.0840	2.1631	2.1574	2.9880
C2	1.5238		1.8241	2.1535	2.1676	2.1643	1.0827	1.0835	2.3999
S3	2.8170	1.8241		3.7686	3.0585	3.0148	2.4038	2.3432	1.3281
H4	1.0868	2.1535	3.7686		1.7558	1.7616	2.4907	2.4958	3.9718
H5	1.0855	2.1676	3.0585	1.7558		1.7559	2.5239	3.0632	2.7364
H6	1.0840	2.1643	3.0148	1.7616	1.7559		3.0639	2.5056	3.3572
H7	2.1631	1.0827	2.4038	2.4907	2.5239	3.0639		1.7436	2.6592
H8	2.1574	1.0835	2.3432	2.4958	3.0632	2.5056	1.7436		3.2826
H9	2.9880	2.3999	1.3281	3.9718	2.7364	3.3572	2.6592	3.2826

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	114.280		C1	C2	H7	111.037
C1	C2	H8	110.535		C2	C1	H4	110.025
C2	C1	H5	111.235		C2	C1	H6	111.060
C2	S3	H9	97.923		S3	C2	H7	108.886
S3	C2	H8	104.489		H4	C1	H5	107.857
H4	C1	H6	108.488		H5	C1	H6	108.069
H7	C2	H8	107.200

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.432
2	C	-0.245
3	S	-0.085
4	H	0.133
5	H	0.129
6	H	0.146
7	H	0.160
8	H	0.159
9	H	0.034

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

	x	y	z	Total
	1.725	0.116	0.858	1.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -29.882 1.495 -0.971 y 1.495 -27.595 -1.781 z -0.971 -1.781 -27.369

Traceless   x y z x -2.400 1.495 -0.971 y 1.495 1.031 -1.781 z -0.971 -1.781 1.369

Polar 3z2-r2 2.738 x2-y2 -2.287 xy 1.495 xz -0.971 yz -1.781

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

	x	y	z
x	7.086	0.361	-0.067
y	0.361	5.733	-0.051
z	-0.067	-0.051	5.391

<r²> (average value of r²) Ų

<r2>	84.364
(<r2>)1/2	9.185