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 PBEPBE/3-21G

	hartrees
Energy at 0K	-475.305562
Energy at 298.15K	-475.311620
HF Energy	-475.305562
Nuclear repulsion energy	104.723914

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3034	16.57
2	A'	3026	2999	12.24
3	A'	2989	2962	13.21
4	A'	2406	2384	39.51
5	A'	1523	1509	5.83
6	A'	1489	1475	4.49
7	A'	1418	1405	12.35
8	A'	1277	1265	40.49
9	A'	1090	1080	2.27
10	A'	981	972	9.80
11	A'	810	803	4.04
12	A'	611	606	3.29
13	A'	298	295	4.81
14	A"	3098	3070	20.33
15	A"	3065	3037	2.55
16	A"	1513	1499	10.84
17	A"	1271	1259	1.28
18	A"	1030	1021	0.11
19	A"	787	780	8.19
20	A"	250	247	0.43
21	A"	116	115	29.19

Unscaled Zero Point Vibrational Energy (zpe) 16054.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15908.1 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 PBEPBE/3-21G

A	B	C
0.90688	0.17280	0.15379

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.735	0.000
C2	0.000	0.882	0.000
S3	-0.757	-0.884	0.000
H4	1.999	1.734	0.000
H5	1.866	0.188	0.896
H6	1.866	0.188	-0.896
H7	-0.354	1.402	0.903
H8	-0.354	1.402	-0.903
H9	-2.084	-0.478	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5347	2.7997	1.1048	1.1032	1.1032	2.1912	2.1912	3.8095
C2	1.5347		1.9210	2.1731	2.1831	2.1831	1.1008	1.1008	2.4881
S3	2.7997	1.9210		3.8010	2.9713	2.9713	2.4904	2.4904	1.3877
H4	1.1048	2.1731	3.8010		1.7923	1.7923	2.5423	2.5423	4.6433
H5	1.1032	2.1831	2.9713	1.7923		1.7926	2.5299	3.1047	4.1041
H6	1.1032	2.1831	2.9713	1.7923	1.7926		3.1047	2.5299	4.1041
H7	2.1912	1.1008	2.4904	2.5423	2.5299	3.1047		1.8069	2.7094
H8	2.1912	1.1008	2.4904	2.5423	3.1047	2.5299	1.8069		2.7094
H9	3.8095	2.4881	1.3877	4.6433	4.1041	4.1041	2.7094	2.7094

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.700	C1	C2	H7	111.427
C1	C2	H8	111.427	C2	C1	H4	109.757
C2	C1	H5	110.641	C2	C1	H6	110.641
C2	S3	H9	96.185	S3	C2	H7	107.901
S3	C2	H8	107.901	H4	C1	H5	108.531
H4	C1	H6	108.531	H5	C1	H6	108.680
H7	C2	H8	110.320

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.602
2	C	-0.636
3	S	-0.010
4	H	0.219
5	H	0.227
6	H	0.227
7	H	0.245
8	H	0.245
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
	-0.109	2.050	0.000	2.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.381	-0.123	0.000
y	-0.123	-28.844	0.000
z	0.000	0.000	-29.043

Traceless
	x	y	z
x	4.563	-0.123	0.000
y	-0.123	-2.132	0.000
z	0.000	0.000	-2.431

Polar
3z²-r²	-4.862
x²-y²	4.463
xy	-0.123
xz	0.000
yz	0.000

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

	x	y	z
x	6.315	0.904	0.000
y	0.904	5.837	0.000
z	0.000	0.000	3.808

<r²> (average value of r²) Å²

<r²>	86.720
(<r²>)^1/2	9.312

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-475.306928
Energy at 298.15K	-475.313157
HF Energy	-475.306928
Nuclear repulsion energy	104.614015

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3070	14.86
2	A	3069	3041	4.98
3	A	3048	3020	23.52
4	A	3030	3002	5.56
5	A	2979	2952	18.28
6	A	2393	2372	36.05
7	A	1518	1505	4.56
8	A	1511	1497	13.83
9	A	1487	1473	5.20
10	A	1417	1405	9.20
11	A	1284	1272	8.10
12	A	1271	1259	14.49
13	A	1100	1090	10.88
14	A	1052	1042	0.46
15	A	971	962	12.68
16	A	856	849	15.22
17	A	727	720	3.22
18	A	602	596	7.74
19	A	319	316	1.84
20	A	263	260	1.70
21	A	205	203	29.42

Unscaled Zero Point Vibrational Energy (zpe) 16098.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15952.2 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 PBEPBE/3-21G

A	B	C
0.90945	0.16811	0.15375

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.656	-0.375	-0.057
C2	0.548	0.674	0.093
S3	-1.196	-0.097	-0.081
H4	2.648	0.112	-0.007
H5	1.600	-1.124	0.752
H6	1.562	-0.897	-1.023
H7	0.594	1.199	1.060
H8	0.580	1.418	-0.719
H9	-1.070	-0.944	1.012

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5327	2.8657	1.1063	1.1044	1.1023	2.2026	2.1924	2.9830
C2	1.5327		1.9156	2.1763	2.1851	2.1780	1.1010	1.1013	2.4661
S3	2.8657	1.9156		3.8509	3.0934	3.0230	2.4872	2.4205	1.3876
H4	1.1063	2.1763	3.8509		1.7893	1.7968	2.5578	2.5472	3.9975
H5	1.1044	2.1851	3.0934	1.7893		1.7901	2.5503	3.1087	2.6893
H6	1.1023	2.1780	3.0230	1.7968	1.7901		3.1099	2.5328	3.3277
H7	2.2026	1.1010	2.4872	2.5578	2.5503	3.1099		1.7923	2.7135
H8	2.1924	1.1013	2.4205	2.5472	3.1087	2.5328	1.7923		3.3609
H9	2.9830	2.4661	1.3876	3.9975	2.6893	3.3277	2.7135	3.3609

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	111.935	C1	C2	H7	112.479
C1	C2	H8	111.628	C2	C1	H4	110.064
C2	C1	H5	110.870	C2	C1	H6	110.434
C2	S3	H9	95.255	S3	C2	H7	108.017
S3	C2	H8	103.381	H4	C1	H5	108.079
H4	C1	H6	108.893	H5	C1	H6	108.434
H7	C2	H8	108.943

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.593
2	C	-0.646
3	S	-0.004
4	H	0.215
5	H	0.209
6	H	0.230
7	H	0.246
8	H	0.255
9	H	0.088

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

	x	y	z	Total
	1.911	-0.013	0.980	2.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.553	1.364	-1.128
y	1.364	-27.104	-1.638
z	-1.128	-1.638	-27.139

Traceless
	x	y	z
x	-2.432	1.364	-1.128
y	1.364	1.243	-1.638
z	-1.128	-1.638	1.189

Polar
3z²-r²	2.378
x²-y²	-2.450
xy	1.364
xz	-1.128
yz	-1.638

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

	x	y	z
x	6.657	0.600	0.116
y	0.600	4.730	-0.598
z	0.116	-0.598	4.637

<r²> (average value of r²) Å²

<r²>	87.041
(<r²>)^1/2	9.330

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)