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 B3PW91/3-21G

	hartrees
Energy at 0K	-475.542734
Energy at 298.15K	-475.548877
HF Energy	-475.542734
Nuclear repulsion energy	105.387560

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3014	17.27
2	A'	3105	2984	10.69
3	A'	3063	2944	13.63
4	A'	2477	2381	37.35
5	A'	1563	1502	6.25
6	A'	1531	1471	5.63
7	A'	1463	1406	13.19
8	A'	1323	1272	39.14
9	A'	1122	1079	3.15
10	A'	1005	966	9.19
11	A'	838	805	4.93
12	A'	632	608	3.32
13	A'	306	294	4.84
14	A"	3176	3053	17.24
15	A"	3140	3018	3.78
16	A"	1554	1494	11.54
17	A"	1309	1258	1.20
18	A"	1066	1024	0.14
19	A"	810	778	8.25
20	A"	252	242	0.44
21	A"	127	122	31.11

Unscaled Zero Point Vibrational Energy (zpe) 16497.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15857.6 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 B3PW91/3-21G

A	B	C
0.92170	0.17461	0.15550

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.731	0.000
C2	0.000	0.874	0.000
S3	-0.754	-0.877	0.000
H4	1.988	1.724	0.000
H5	1.860	0.188	0.890
H6	1.860	0.188	-0.890
H7	-0.350	1.392	0.896
H8	-0.350	1.392	-0.896
H9	-2.072	-0.483	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5286	2.7864	1.0968	1.0952	1.0952	2.1782	2.1782	3.7929
C2	1.5286		1.9058	2.1621	2.1724	2.1724	1.0925	1.0925	2.4762
S3	2.7864	1.9058		3.7789	2.9594	2.9594	2.4720	2.4720	1.3752
H4	1.0968	2.1621	3.7789		1.7789	1.7789	2.5259	2.5259	4.6205
H5	1.0952	2.1724	2.9594	1.7789		1.7792	2.5163	3.0853	4.0863
H6	1.0952	2.1724	2.9594	1.7789	1.7792		3.0853	2.5163	4.0863
H7	2.1782	1.0925	2.4720	2.5259	2.5163	3.0853		1.7916	2.6980
H8	2.1782	1.0925	2.4720	2.5259	3.0853	2.5163	1.7916		2.6980
H9	3.7929	2.4762	1.3752	4.6205	4.0863	4.0863	2.6980	2.6980

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.945	C1	C2	H7	111.318
C1	C2	H8	111.318	C2	C1	H4	109.781
C2	C1	H5	110.691	C2	C1	H6	110.691
C2	S3	H9	96.663	S3	C2	H7	107.978
S3	C2	H8	107.978	H4	C1	H5	108.490
H4	C1	H6	108.490	H5	C1	H6	108.636
H7	C2	H8	110.159

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.624
2	C	-0.665
3	S	0.000
4	H	0.226
5	H	0.235
6	H	0.235
7	H	0.254
8	H	0.254
9	H	0.084

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

	x	y	z	Total
	-0.118	2.089	0.000	2.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.344	-0.132	0.000
y	-0.132	-28.872	0.000
z	0.000	0.000	-28.965

Traceless
	x	y	z
x	4.575	-0.132	0.000
y	-0.132	-2.217	0.000
z	0.000	0.000	-2.357

Polar
3z²-r²	-4.714
x²-y²	4.528
xy	-0.132
xz	0.000
yz	0.000

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

	x	y	z
x	6.193	0.893	0.000
y	0.893	5.746	0.000
z	0.000	0.000	3.757

<r²> (average value of r²) Å²

<r²>	85.927
(<r²>)^1/2	9.270

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-475.543921
Energy at 298.15K	-475.550223
HF Energy	-475.543921
Nuclear repulsion energy	105.258029

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3052	12.15
2	A	3143	3021	6.17
3	A	3123	3002	23.81
4	A	3107	2987	4.09
5	A	3054	2935	17.68
6	A	2478	2382	33.52
7	A	1558	1498	5.02
8	A	1553	1492	14.53
9	A	1528	1469	6.60
10	A	1462	1406	10.33
11	A	1327	1275	11.75
12	A	1311	1260	9.84
13	A	1134	1090	11.77
14	A	1085	1043	1.10
15	A	996	957	11.53
16	A	884	849	16.56
17	A	748	719	3.21
18	A	624	600	7.96
19	A	328	316	1.43
20	A	265	255	2.34
21	A	208	200	30.79

Unscaled Zero Point Vibrational Energy (zpe) 16544.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15902.9 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 B3PW91/3-21G

A	B	C
0.92301	0.16984	0.15544

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.649	-0.372	-0.055
C2	0.542	0.669	0.092
S3	-1.189	-0.098	-0.081
H4	2.633	0.114	-0.005
H5	1.597	-1.116	0.748
H6	1.561	-0.891	-1.014
H7	0.587	1.190	1.051
H8	0.577	1.408	-0.713
H9	-1.085	-0.926	1.012

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5266	2.8516	1.0981	1.0963	1.0945	2.1893	2.1791	2.9871
C2	1.5266		1.9012	2.1650	2.1746	2.1673	1.0927	1.0931	2.4570
S3	2.8516	1.9012		3.8283	3.0797	3.0104	2.4691	2.4052	1.3749
H4	1.0981	2.1650	3.8283		1.7761	1.7829	2.5414	2.5295	3.9924
H5	1.0963	2.1746	3.0797	1.7761		1.7770	2.5360	3.0892	2.7017
H6	1.0945	2.1673	3.0104	1.7829	1.7770		3.0902	2.5190	3.3329
H7	2.1893	1.0927	2.4691	2.5414	2.5360	3.0902		1.7775	2.6974
H8	2.1791	1.0931	2.4052	2.5295	3.0892	2.5190	1.7775		3.3440
H9	2.9871	2.4570	1.3749	3.9924	2.7017	3.3329	2.6974	3.3440

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.124	C1	C2	H7	112.344
C1	C2	H8	111.498	C2	C1	H4	110.074
C2	C1	H5	110.941	C2	C1	H6	110.468
C2	S3	H9	95.839	S3	C2	H7	108.053
S3	C2	H8	103.575	H4	C1	H5	108.071
H4	C1	H6	108.806	H5	C1	H6	108.411
H7	C2	H8	108.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.615
2	C	-0.674
3	S	0.005
4	H	0.223
5	H	0.217
6	H	0.237
7	H	0.256
8	H	0.265
9	H	0.086

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

	x	y	z	Total
	1.941	0.003	1.012	2.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.571	1.385	-1.211
y	1.385	-27.079	-1.619
z	-1.211	-1.619	-27.057

Traceless
	x	y	z
x	-2.503	1.385	-1.211
y	1.385	1.236	-1.619
z	-1.211	-1.619	1.267

Polar
3z²-r²	2.535
x²-y²	-2.493
xy	1.385
xz	-1.211
yz	-1.619

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

	x	y	z
x	6.480	0.636	0.100
y	0.636	4.651	-0.597
z	0.100	-0.597	4.592

<r²> (average value of r²) Å²

<r²>	86.279
(<r²>)^1/2	9.289

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)