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/6-311G*

	hartrees
Energy at 0K	-477.742563
Energy at 298.15K	-477.748726
HF Energy	-477.742563
Nuclear repulsion energy	106.628726

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3013	26.41
2	A'	2990	2959	27.73
3	A'	2975	2944	21.93
4	A'	2556	2529	16.06
5	A'	1475	1460	3.85
6	A'	1454	1439	2.67
7	A'	1380	1366	7.20
8	A'	1274	1261	48.25
9	A'	1092	1080	2.01
10	A'	981	970	4.70
11	A'	837	828	1.72
12	A'	653	646	1.57
13	A'	294	291	2.56
14	A"	3058	3026	35.39
15	A"	3031	3000	0.19
16	A"	1465	1450	12.12
17	A"	1244	1231	1.91
18	A"	1026	1016	2.09
19	A"	777	769	7.77
20	A"	258	256	0.96
21	A"	167	165	22.34

Unscaled Zero Point Vibrational Energy (zpe) 16015.5 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15849.0 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 PBEPBE/6-311G*

A	B	C
0.94380	0.17948	0.15998

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

Geometric Data calculated at PBEPBE/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	0.158	0.891
H6	1.873	0.158	-0.891
H7	-0.338	1.383	0.893
H8	-0.338	1.383	-0.893
H9	-2.057	-0.435	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.7518	1.1012	1.1007	1.1007	2.1712	2.1712	3.7509
C2	1.5250		1.8473	2.1673	2.1827	2.1827	1.0999	1.0999	2.4183
S3	2.7518	1.8473		3.7433	2.9539	2.9539	2.4390	2.4390	1.3635
H4	1.1012	2.1673	3.7433		1.7791	1.7791	2.5139	2.5139	4.5732
H5	1.1007	2.1827	2.9539	1.7791		1.7814	2.5282	3.0941	4.0732
H6	1.1007	2.1827	2.9539	1.7791	1.7814		3.0941	2.5282	4.0732
H7	2.1712	1.0999	2.4390	2.5139	2.5282	3.0941		1.7862	2.6560
H8	2.1712	1.0999	2.4390	2.5139	3.0941	2.5282	1.7862		2.6560
H9	3.7509	2.4183	1.3635	4.5732	4.0732	4.0732	2.6560	2.6560

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.001	C1	C2	H7	110.569
C1	C2	H8	110.569	C2	C1	H4	110.190
C2	C1	H5	111.435	C2	C1	H6	111.435
C2	S3	H9	96.573	S3	C2	H7	109.049
S3	C2	H8	109.049	H4	C1	H5	107.798
H4	C1	H6	107.798	H5	C1	H6	108.035
H7	C2	H8	108.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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	-25.016	-0.213	0.000
y	-0.213	-28.808	0.000
z	0.000	0.000	-29.668

Traceless
	x	y	z
x	4.222	-0.213	0.000
y	-0.213	-1.466	0.000
z	0.000	0.000	-2.755

Polar
3z²-r²	-5.511
x²-y²	3.792
xy	-0.213
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	0.911	0.000
y	0.911	6.640	0.000
z	0.000	0.000	4.679

<r²> (average value of r²) Å²

<r²>	84.588
(<r²>)^1/2	9.197

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-477.743634
Energy at 298.15K	-477.749876
HF Energy	-477.743634
Nuclear repulsion energy	106.346248

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3029	32.28
2	A	3038	3007	16.25
3	A	3028	2997	20.11
4	A	2995	2964	16.45
5	A	2966	2935	31.14
6	A	2553	2526	15.28
7	A	1469	1453	4.60
8	A	1460	1445	12.80
9	A	1444	1429	2.21
10	A	1376	1361	5.81
11	A	1278	1264	20.12
12	A	1254	1241	7.43
13	A	1099	1088	11.85
14	A	1047	1036	0.59
15	A	967	957	9.86
16	A	854	845	8.35
17	A	722	714	3.43
18	A	637	631	4.38
19	A	319	316	1.70
20	A	264	262	1.34
21	A	209	207	20.14

Unscaled Zero Point Vibrational Energy (zpe) 16020.3 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15853.6 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 PBEPBE/6-311G*

A	B	C
0.95666	0.17279	0.15877

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

Geometric Data calculated at PBEPBE/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	0.166	0.005
H5	1.626	-1.109	0.745
H6	1.596	-0.878	-1.017
H7	0.555	1.186	1.048
H8	0.537	1.401	-0.706
H9	-1.082	-0.922	1.003

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5242	2.8327	1.1030	1.1013	1.0997	2.1845	2.1751	2.9837
C2	1.5242		1.8426	2.1724	2.1816	2.1778	1.1000	1.1007	2.4078
S3	2.8327	1.8426		3.8042	3.0878	3.0243	2.4330	2.3599	1.3639
H4	1.1030	2.1724	3.8042		1.7785	1.7857	2.5286	2.5245	3.9869
H5	1.1013	2.1816	3.0878	1.7785		1.7775	2.5505	3.0970	2.7273
H6	1.0997	2.1778	3.0243	1.7857	1.7775		3.1002	2.5326	3.3554
H7	2.1845	1.1000	2.4330	2.5286	2.5505	3.1002		1.7676	2.6696
H8	2.1751	1.1007	2.3599	2.5245	3.0970	2.5326	1.7676		3.3077
H9	2.9837	2.4078	1.3639	3.9869	2.7273	3.3554	2.6696	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	114.237	C1	C2	H7	111.686
C1	C2	H8	110.885	C2	C1	H4	110.537
C2	C1	H5	111.373	C2	C1	H6	111.169
C2	S3	H9	96.190	S3	C2	H7	108.912
S3	C2	H8	103.719	H4	C1	H5	107.571
H4	C1	H6	108.320	H5	C1	H6	107.727
H7	C2	H8	106.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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	0.076	0.834	1.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.751	1.503	-0.864
y	1.503	-27.691	-1.850
z	-0.864	-1.850	-27.369

Traceless
	x	y	z
x	-2.220	1.503	-0.864
y	1.503	0.869	-1.850
z	-0.864	-1.850	1.352

Polar
3z²-r²	2.704
x²-y²	-2.059
xy	1.503
xz	-0.864
yz	-1.850

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

	x	y	z
x	7.759	0.430	0.087
y	0.430	5.563	-0.388
z	0.087	-0.388	5.350

<r²> (average value of r²) Å²

<r²>	85.335
(<r²>)^1/2	9.238

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBE/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: PBEPBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)