CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-478.026760
Energy at 298.15K	-478.032941
HF Energy	-478.026760
Nuclear repulsion energy	106.655571

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3002	26.11
2	A'	3067	2957	23.05
3	A'	3044	2935	24.26
4	A'	2676	2580	15.61
5	A'	1510	1456	3.37
6	A'	1496	1443	2.97
7	A'	1422	1372	4.79
8	A'	1311	1264	48.01
9	A'	1114	1074	2.11
10	A'	994	958	4.15
11	A'	861	830	2.38
12	A'	661	637	1.78
13	A'	302	291	2.86
14	A"	3130	3018	29.16
15	A"	3107	2996	0.57
16	A"	1500	1446	10.40
17	A"	1271	1225	0.67
18	A"	1050	1013	0.48
19	A"	794	766	3.77
20	A"	256	247	0.65
21	A"	151	146	20.08

Unscaled Zero Point Vibrational Energy (zpe) 16415.0 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15827.4 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 B3LYP/6-31+G**

A	B	C
0.95342	0.17831	0.15922

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.709	0.000
C2	0.000	0.836	0.000
S3	-0.759	-0.851	0.000
H4	1.980	1.704	0.000
H5	1.877	0.173	0.887
H6	1.877	0.173	-0.887
H7	-0.339	1.376	0.888
H8	-0.339	1.376	-0.888
H9	-2.048	-0.453	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5277	2.7635	1.0954	1.0948	1.0948	2.1676	2.1676	3.7545
C2	1.5277		1.8497	2.1621	2.1791	2.1791	1.0934	1.0934	2.4198
S3	2.7635	1.8497		3.7457	2.9638	2.9638	2.4343	2.4343	1.3487
H4	1.0954	2.1621	3.7457		1.7717	1.7717	2.5049	2.5049	4.5693
H5	1.0948	2.1791	2.9638	1.7717		1.7734	2.5214	3.0833	4.0722
H6	1.0948	2.1791	2.9638	1.7717	1.7734		3.0833	2.5214	4.0722
H7	2.1676	1.0934	2.4343	2.5049	2.5214	3.0833		1.7760	2.6564
H8	2.1676	1.0934	2.4343	2.5049	3.0833	2.5214	1.7760		2.6564
H9	3.7545	2.4198	1.3487	4.5693	4.0722	4.0722	2.6564	2.6564

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.448	C1	C2	H7	110.489
C1	C2	H8	110.489	C2	C1	H4	109.934
C2	C1	H5	111.318	C2	C1	H6	111.318
C2	S3	H9	97.080	S3	C2	H7	108.881
S3	C2	H8	108.881	H4	C1	H5	107.980
H4	C1	H6	107.980	H5	C1	H6	108.185
H7	C2	H8	108.614

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.445
2	C	-0.393
3	S	-0.059
4	H	0.156
5	H	0.164
6	H	0.164
7	H	0.177
8	H	0.177
9	H	0.060

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

	x	y	z	Total
	-0.041	1.830	0.000	1.830
CHELPG
AIM
ESP	-0.006	1.840	0.000	1.840

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.106	-0.254	0.000
y	-0.254	-28.813	0.000
z	0.000	0.000	-29.494

Traceless
	x	y	z
x	4.048	-0.254	0.000
y	-0.254	-1.513	0.000
z	0.000	0.000	-2.535

Polar
3z²-r²	-5.069
x²-y²	3.707
xy	-0.254
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.896	0.902	0.000
y	0.902	6.760	0.000
z	0.000	0.000	5.794

<r²> (average value of r²) Å²

<r²>	84.777
(<r²>)^1/2	9.207

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-478.027735
Energy at 298.15K	-478.034060
HF Energy	-478.027735
Nuclear repulsion energy	106.420323

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3019	29.03
2	A	3111	2999	6.82
3	A	3099	2988	27.20
4	A	3068	2958	15.00
5	A	3035	2926	29.99
6	A	2678	2582	13.27
7	A	1504	1450	3.52
8	A	1497	1443	11.07
9	A	1485	1432	1.73
10	A	1419	1368	4.43
11	A	1315	1268	24.55
12	A	1282	1236	4.22
13	A	1127	1086	11.28
14	A	1067	1029	0.36
15	A	984	949	7.82
16	A	876	845	8.80
17	A	742	715	1.97
18	A	649	626	4.73
19	A	328	316	2.12
20	A	265	255	3.16
21	A	232	224	18.21

Unscaled Zero Point Vibrational Energy (zpe) 16446.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15858.0 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 B3LYP/6-31+G**

A	B	C
0.96244	0.17237	0.15829

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.652	-0.352	-0.054
C2	0.505	0.645	0.092
S3	-1.175	-0.099	-0.080
H4	2.616	0.169	0.008
H5	1.628	-1.105	0.741
H6	1.602	-0.874	-1.014
H7	0.559	1.177	1.045
H8	0.542	1.398	-0.701
H9	-1.086	-0.938	0.973

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5270	2.8388	1.0970	1.0953	1.0939	2.1775	2.1712	2.9823
C2	1.5270		1.8449	2.1659	2.1782	2.1756	1.0937	1.0943	2.4105
S3	2.8388	1.8449		3.8014	3.0890	3.0310	2.4296	2.3611	1.3494
H4	1.0970	2.1659	3.8014		1.7708	1.7774	2.5144	2.5131	3.9820
H5	1.0953	2.1782	3.0890	1.7708		1.7706	2.5383	3.0861	2.7284
H6	1.0939	2.1756	3.0310	1.7774	1.7706		3.0880	2.5264	3.3434
H7	2.1775	1.0937	2.4296	2.5144	2.5383	3.0880		1.7605	2.6806
H8	2.1712	1.0943	2.3611	2.5131	3.0861	2.5264	1.7605		3.3029
H9	2.9823	2.4105	1.3494	3.9820	2.7284	3.3434	2.6806	3.3029

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.353	C1	C2	H7	111.304
C1	C2	H8	110.769	C2	C1	H4	110.186
C2	C1	H5	111.264	C2	C1	H6	111.139
C2	S3	H9	96.760	S3	C2	H7	108.840
S3	C2	H8	103.958	H4	C1	H5	107.746
H4	C1	H6	108.434	H5	C1	H6	107.951
H7	C2	H8	107.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.516
2	C	-0.306
3	S	-0.060
4	H	0.151
5	H	0.151
6	H	0.166
7	H	0.180
8	H	0.177
9	H	0.057

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

	x	y	z	Total
	1.649	0.101	0.791	1.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.717	1.428	-0.814
y	1.428	-27.559	-1.792
z	-0.814	-1.792	-27.397

Traceless
	x	y	z
x	-2.240	1.428	-0.814
y	1.428	0.999	-1.792
z	-0.814	-1.792	1.241

Polar
3z²-r²	2.482
x²-y²	-2.159
xy	1.428
xz	-0.814
yz	-1.792

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.817	0.281	-0.064
y	0.281	6.193	0.015
z	-0.064	0.015	5.753

<r²> (average value of r²) Å²

<r²>	85.379
(<r²>)^1/2	9.240

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)