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 PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-477.742551
Energy at 298.15K
HF Energy	-477.742551
Nuclear repulsion energy	106.628241

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3014	26.26
2	A'	2990	2959	27.85
3	A'	2975	2944	21.93
4	A'	2550	2523	16.05
5	A'	1475	1459	3.85
6	A'	1455	1440	2.78
7	A'	1378	1364	7.22
8	A'	1273	1260	48.10
9	A'	1090	1079	2.04
10	A'	980	969	4.73
11	A'	836	827	1.73
12	A'	652	645	1.56
13	A'	293	290	2.56
14	A"	3058	3026	35.27
15	A"	3031	3000	0.33
16	A"	1464	1448	12.14
17	A"	1243	1230	1.90
18	A"	1026	1015	2.14
19	A"	776	768	7.72
20	A"	255	253	1.08
21	A"	168	166	22.26

Unscaled Zero Point Vibrational Energy (zpe) 16005.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15839.3 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 PBEPBEultrafine/6-311G*

A	B	C
0.94412	0.17944	0.15996

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.699	0.000
C2	0.000	0.837	0.000
S3	-0.757	-0.848	0.000
H4	1.991	1.694	0.000
H5	1.873	0.159	0.891
H6	1.873	0.159	-0.891
H7	-0.338	1.383	0.893
H8	-0.338	1.383	-0.893
H9	-2.057	-0.436	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5253	2.7522	1.1012	1.1006	1.1006	2.1711	2.1711	3.7516
C2	1.5253		1.8471	2.1674	2.1826	2.1826	1.0999	1.0999	2.4187
S3	2.7522	1.8471		3.7434	2.9541	2.9541	2.4390	2.4390	1.3631
H4	1.1012	2.1674	3.7434		1.7792	1.7792	2.5135	2.5135	4.5737
H5	1.1006	2.1826	2.9541	1.7792		1.7813	2.5279	3.0939	4.0735
H6	1.1006	2.1826	2.9541	1.7792	1.7813		3.0939	2.5279	4.0735
H7	2.1711	1.0999	2.4390	2.5135	2.5279	3.0939		1.7860	2.6568
H8	2.1711	1.0999	2.4390	2.5135	3.0939	2.5279	1.7860		2.6568
H9	3.7516	2.4187	1.3631	4.5737	4.0735	4.0735	2.6568	2.6568

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.023	C1	C2	H7	110.549
C1	C2	H8	110.549	C2	C1	H4	110.175
C2	C1	H5	111.416	C2	C1	H6	111.416
C2	S3	H9	96.618	S3	C2	H7	109.064
S3	C2	H8	109.064	H4	C1	H5	107.821
H4	C1	H6	107.821	H5	C1	H6	108.045
H7	C2	H8	108.562

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.657
2	C	-0.574
3	S	-0.119
4	H	0.228
5	H	0.235
6	H	0.235
7	H	0.249
8	H	0.249
9	H	0.155

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

	x	y	z	Total
	-0.055	1.827	0.000	1.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.015	-0.210	0.000
y	-0.210	-28.808	0.000
z	0.000	0.000	-29.667

Traceless
	x	y	z
x	4.223	-0.210	0.000
y	-0.210	-1.467	0.000
z	0.000	0.000	-2.756

Polar
3z²-r²	-5.512
x²-y²	3.793
xy	-0.210
xz	0.000
yz	0.000

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

	x	y	z
x	6.978	0.912	0.000
y	0.912	6.639	0.000
z	0.000	0.000	4.679

<r²> (average value of r²) Å²

<r²>	84.596
(<r²>)^1/2	9.198

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-311G*

	hartrees
Energy at 0K	-477.743629
Energy at 298.15K	-477.749870
HF Energy	-477.743629
Nuclear repulsion energy	106.348260

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 PBEPBEultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3029	32.29
2	A	3038	3006	16.31
3	A	3028	2996	20.12
4	A	2994	2963	16.42
5	A	2965	2935	31.18
6	A	2543	2517	15.27
7	A	1468	1453	4.60
8	A	1460	1445	12.76
9	A	1444	1429	2.21
10	A	1376	1361	5.83
11	A	1278	1264	21.00
12	A	1254	1241	6.60
13	A	1098	1087	11.78
14	A	1048	1037	0.56
15	A	967	957	9.96
16	A	852	843	8.45
17	A	721	714	3.39
18	A	636	630	4.40
19	A	319	316	1.83
20	A	261	258	1.42
21	A	213	210	19.95

Unscaled Zero Point Vibrational Energy (zpe) 16011.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15844.6 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 PBEPBEultrafine/6-311G*

A	B	C
0.95667	0.17280	0.15878

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

Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.649	-0.351	-0.054
C2	0.504	0.644	0.092
S3	-1.173	-0.100	-0.082
H4	2.621	0.167	0.004
H5	1.627	-1.108	0.745
H6	1.595	-0.879	-1.017
H7	0.555	1.186	1.048
H8	0.537	1.401	-0.706
H9	-1.083	-0.920	1.004

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5240	2.8326	1.1031	1.1013	1.0997	2.1845	2.1752	2.9845
C2	1.5240		1.8426	2.1723	2.1819	2.1777	1.1000	1.1007	2.4079
S3	2.8326	1.8426		3.8041	3.0885	3.0237	2.4329	2.3598	1.3638
H4	1.1031	2.1723	3.8041		1.7784	1.7855	2.5290	2.5243	3.9878
H5	1.1013	2.1819	3.0885	1.7784		1.7774	2.5506	3.0974	2.7292
H6	1.0997	2.1777	3.0237	1.7855	1.7774		3.1002	2.5331	3.3561
H7	2.1845	1.1000	2.4329	2.5290	2.5506	3.1002		1.7675	2.6690
H8	2.1752	1.1007	2.3598	2.5243	3.0974	2.5331	1.7675		3.3077
H9	2.9845	2.4079	1.3638	3.9878	2.7292	3.3561	2.6690	3.3077

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.235	C1	C2	H7	111.693
C1	C2	H8	110.906	C2	C1	H4	110.538
C2	C1	H5	111.404	C2	C1	H6	111.169
C2	S3	H9	96.197	S3	C2	H7	108.905
S3	C2	H8	103.716	H4	C1	H5	107.559
H4	C1	H6	108.307	H5	C1	H6	107.717
H7	C2	H8	106.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.619
2	C	-0.603
3	S	-0.112
4	H	0.218
5	H	0.218
6	H	0.240
7	H	0.252
8	H	0.253
9	H	0.154

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

	x	y	z	Total
	1.645	0.077	0.835	1.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.750	1.502	-0.866
y	1.502	-27.695	-1.849
z	-0.866	-1.849	-27.365

Traceless
	x	y	z
x	-2.220	1.502	-0.866
y	1.502	0.862	-1.849
z	-0.866	-1.849	1.358

Polar
3z²-r²	2.716
x²-y²	-2.055
xy	1.502
xz	-0.866
yz	-1.849

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

	x	y	z
x	7.759	0.431	0.086
y	0.431	5.562	-0.388
z	0.086	-0.388	5.352

<r²> (average value of r²) Å²

<r²>	85.332
(<r²>)^1/2	9.238

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBEultrafine/6-311G*

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: PBEPBEultrafine/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)