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/cc-pVDZ

	hartrees
Energy at 0K	-477.722076
Energy at 298.15K
HF Energy	-477.722076
Nuclear repulsion energy	106.308810

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3041	16.21
2	A'	2986	2969	23.62
3	A'	2975	2957	19.72
4	A'	2600	2584	8.49
5	A'	1427	1419	2.24
6	A'	1414	1406	1.16
7	A'	1342	1334	3.12
8	A'	1231	1224	38.13
9	A'	1078	1072	0.96
10	A'	975	970	4.94
11	A'	827	823	0.83
12	A'	655	651	1.47
13	A'	291	289	2.33
14	A"	3065	3047	24.75
15	A"	3035	3018	2.44
16	A"	1412	1404	8.03
17	A"	1213	1206	0.92
18	A"	994	988	0.19
19	A"	764	760	4.52
20	A"	251	249	0.77
21	A"	166	165	16.79

Unscaled Zero Point Vibrational Energy (zpe) 15879.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15787.1 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.93847	0.17858	0.15925

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.704	0.000
C2	0.000	0.838	0.000
S3	-0.758	-0.851	0.000
H4	1.994	1.707	0.000
H5	1.877	0.158	0.897
H6	1.877	0.158	-0.897
H7	-0.346	1.387	0.899
H8	-0.346	1.387	-0.899
H9	-2.061	-0.437	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5268	2.7584	1.1091	1.1090	1.1090	2.1814	2.1814	3.7591
C2	1.5268		1.8504	2.1751	2.1887	2.1887	1.1088	1.1088	2.4231
S3	2.7584	1.8504		3.7567	2.9606	2.9606	2.4460	2.4460	1.3671
H4	1.1091	2.1751	3.7567		1.7940	1.7940	2.5267	2.5267	4.5866
H5	1.1090	2.1887	2.9606	1.7940		1.7940	2.5399	3.1109	4.0826
H6	1.1090	2.1887	2.9606	1.7940	1.7940		3.1109	2.5399	4.0826
H7	2.1814	1.1088	2.4460	2.5267	2.5399	3.1109		1.7984	2.6600
H8	2.1814	1.1088	2.4460	2.5267	3.1109	2.5399	1.7984		2.6600
H9	3.7591	2.4231	1.3671	4.5866	4.0826	4.0826	2.6600	2.6600

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.157	C1	C2	H7	110.724
C1	C2	H8	110.724	C2	C1	H4	110.213
C2	C1	H5	111.296	C2	C1	H6	111.296
C2	S3	H9	96.566	S3	C2	H7	108.907
S3	C2	H8	108.907	H4	C1	H5	107.965
H4	C1	H6	107.965	H5	C1	H6	107.973
H7	C2	H8	108.379

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.171
3	S	-0.120
4	H	0.043
5	H	0.050
6	H	0.050
7	H	0.065
8	H	0.065
9	H	0.083

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

	x	y	z	Total
	-0.038	1.576	0.000	1.576
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.609	-0.151	0.000
y	-0.151	-27.965	0.000
z	0.000	0.000	-28.688

Traceless
	x	y	z
x	3.718	-0.151	0.000
y	-0.151	-1.317	0.000
z	0.000	0.000	-2.401

Polar
3z²-r²	-4.802
x²-y²	3.356
xy	-0.151
xz	0.000
yz	0.000

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

	x	y	z
x	6.961	0.859	0.000
y	0.859	6.315	0.000
z	0.000	0.000	4.498

<r²> (average value of r²) Å²

<r²>	84.478
(<r²>)^1/2	9.191

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-477.723437
Energy at 298.15K	-477.729657
HF Energy	-477.723437
Nuclear repulsion energy	106.020905

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3052	21.24
2	A	3047	3029	17.96
3	A	3037	3019	8.19
4	A	2991	2974	16.55
5	A	2966	2948	26.15
6	A	2590	2575	8.33
7	A	1420	1412	2.23
8	A	1410	1402	9.18
9	A	1401	1393	1.06
10	A	1339	1331	2.16
11	A	1239	1232	20.47
12	A	1222	1215	5.91
13	A	1075	1069	4.53
14	A	1033	1027	1.94
15	A	960	954	7.76
16	A	837	832	6.05
17	A	712	708	2.35
18	A	637	634	3.70
19	A	319	317	2.13
20	A	258	256	2.22
21	A	212	211	15.47

Unscaled Zero Point Vibrational Energy (zpe) 15887.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15795.7 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/cc-pVDZ

A	B	C
0.95115	0.17193	0.15804

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.653	-0.351	-0.055
C2	0.505	0.644	0.093
S3	-1.175	-0.100	-0.082
H4	2.630	0.173	0.005
H5	1.630	-1.113	0.751
H6	1.598	-0.883	-1.025
H7	0.556	1.188	1.058
H8	0.535	1.408	-0.710
H9	-1.085	-0.931	1.001

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5262	2.8394	1.1110	1.1094	1.1080	2.1928	2.1852	2.9912
C2	1.5262		1.8458	2.1789	2.1874	2.1855	1.1089	1.1096	2.4150
S3	2.8394	1.8458		3.8166	3.0967	3.0322	2.4405	2.3652	1.3684
H4	1.1110	2.1789	3.8166		1.7925	1.8005	2.5380	2.5356	4.0022
H5	1.1094	2.1874	3.0967	1.7925		1.7917	2.5572	3.1133	2.7324
H6	1.1080	2.1855	3.0322	1.8005	1.7917		3.1165	2.5455	3.3627
H7	2.1928	1.1089	2.4405	2.5380	2.5572	3.1165		1.7823	2.6805
H8	2.1852	1.1096	2.3652	2.5356	3.1133	2.5455	1.7823		3.3205
H9	2.9912	2.4150	1.3684	4.0022	2.7324	3.3627	2.6805	3.3205

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.386	C1	C2	H7	111.669
C1	C2	H8	111.023	C2	C1	H4	110.439
C2	C1	H5	111.200	C2	C1	H6	111.139
C2	S3	H9	96.285	S3	C2	H7	108.803
S3	C2	H8	103.500	H4	C1	H5	107.658
H4	C1	H6	108.472	H5	C1	H6	107.803
H7	C2	H8	106.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.046
2	C	-0.178
3	S	-0.119
4	H	0.037
5	H	0.038
6	H	0.048
7	H	0.066
8	H	0.072
9	H	0.083

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

	x	y	z	Total
	1.415	0.073	0.725	1.592
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.747	1.268	-0.736
y	1.268	-26.959	-1.611
z	-0.736	-1.611	-26.750

Traceless
	x	y	z
x	-1.892	1.268	-0.736
y	1.268	0.790	-1.611
z	-0.736	-1.611	1.102

Polar
3z²-r²	2.205
x²-y²	-1.788
xy	1.268
xz	-0.736
yz	-1.611

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

	x	y	z
x	7.346	0.485	0.032
y	0.485	5.431	-0.452
z	0.032	-0.452	5.205

<r²> (average value of r²) Å²

<r²>	85.206
(<r²>)^1/2	9.231

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)