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 LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-476.545236
Energy at 298.15K	-476.551370
HF Energy	-476.545236
Nuclear repulsion energy	107.581699

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3035	9.68
2	A'	2999	2965	17.59
3	A'	2977	2944	13.16
4	A'	2614	2585	1.47
5	A'	1400	1385	4.54
6	A'	1390	1374	2.51
7	A'	1321	1306	11.90
8	A'	1215	1201	22.50
9	A'	1092	1080	1.14
10	A'	980	969	5.68
11	A'	816	806	0.45
12	A'	684	676	0.93
13	A'	294	290	2.31
14	A"	3072	3037	11.64
15	A"	3048	3014	0.09
16	A"	1388	1372	12.81
17	A"	1198	1184	0.80
18	A"	986	975	0.24
19	A"	752	743	4.70
20	A"	250	247	0.80
21	A"	162	161	15.02

Unscaled Zero Point Vibrational Energy (zpe) 15852.8 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 15673.6 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 LSDA/aug-cc-pVDZ

A	B	C
0.94348	0.18520	0.16462

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.499	0.675	0.000
C2	0.000	0.834	0.000
S3	-0.746	-0.831	0.000
H4	1.994	1.665	0.000
H5	1.841	0.121	0.895
H6	1.841	0.121	-0.895
H7	-0.337	1.384	0.899
H8	-0.337	1.384	-0.899
H9	-2.053	-0.433	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5070	2.7033	1.1066	1.1073	1.1073	2.1629	2.1629	3.7208
C2	1.5070		1.8240	2.1601	2.1679	2.1679	1.1063	1.1063	2.4124
S3	2.7033	1.8240		3.7062	2.8987	2.8987	2.4248	2.4248	1.3663
H4	1.1066	2.1601	3.7062		1.7912	1.7912	2.5135	2.5135	4.5584
H5	1.1073	2.1679	2.8987	1.7912		1.7906	2.5175	3.0914	4.0344
H6	1.1073	2.1679	2.8987	1.7912	1.7906		3.0914	2.5175	4.0344
H7	2.1629	1.1063	2.4248	2.5135	2.5175	3.0914		1.7977	2.6560
H8	2.1629	1.1063	2.4248	2.5135	3.0914	2.5175	1.7977		2.6560
H9	3.7208	2.4124	1.3663	4.5584	4.0344	4.0344	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	108.117	C1	C2	H7	110.785
C1	C2	H8	110.785	C2	C1	H4	110.541
C2	C1	H5	111.118	C2	C1	H6	111.118
C2	S3	H9	97.216	S3	C2	H7	109.224
S3	C2	H8	109.224	H4	C1	H5	108.014
H4	C1	H6	108.014	H5	C1	H6	107.907
H7	C2	H8	108.679

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.553
2	C	0.425
3	S	0.095
4	H	-0.175
5	H	-0.184
6	H	-0.184
7	H	-0.273
8	H	-0.273
9	H	0.017

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

	x	y	z	Total
	0.068	1.675	0.000	1.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.276	-0.202	0.000
y	-0.202	-28.552	0.000
z	0.000	0.000	-29.376

Traceless
	x	y	z
x	3.688	-0.202	0.000
y	-0.202	-1.225	0.000
z	0.000	0.000	-2.463

Polar
3z²-r²	-4.925
x²-y²	3.275
xy	-0.202
xz	0.000
yz	0.000

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

	x	y	z
x	8.340	0.937	0.000
y	0.937	7.837	0.000
z	0.000	0.000	6.711

<r²> (average value of r²) Å²

<r²>	82.891
(<r²>)^1/2	9.104

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-476.546218
Energy at 298.15K	-476.552452
HF Energy	-476.546218
Nuclear repulsion energy	107.290028

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3041	11.42
2	A	3057	3023	11.21
3	A	3046	3011	7.11
4	A	3000	2966	10.87
5	A	2971	2937	18.05
6	A	2609	2579	1.62
7	A	1394	1378	4.28
8	A	1384	1369	14.33
9	A	1375	1360	2.08
10	A	1317	1302	11.48
11	A	1222	1209	11.83
12	A	1205	1192	4.53
13	A	1082	1070	1.25
14	A	1039	1027	4.10
15	A	957	946	6.76
16	A	826	817	6.23
17	A	710	702	2.71
18	A	659	652	2.84
19	A	323	319	1.87
20	A	256	254	1.11
21	A	214	212	13.46

Unscaled Zero Point Vibrational Energy (zpe) 15861.6 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 15682.4 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 LSDA/aug-cc-pVDZ

A	B	C
0.95519	0.17833	0.16326

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.619	-0.350	-0.057
C2	0.498	0.643	0.094
S3	-1.156	-0.097	-0.079
H4	2.604	0.154	0.004
H5	1.581	-1.114	0.744
H6	1.552	-0.877	-1.027
H7	0.555	1.183	1.059
H8	0.532	1.409	-0.705
H9	-1.034	-0.972	0.965

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5054	2.7863	1.1084	1.1075	1.1061	2.1743	2.1667	2.9100
C2	1.5054		1.8197	2.1644	2.1643	2.1631	1.1067	1.1078	2.3899
S3	2.7863	1.8197		3.7692	3.0334	2.9727	2.4205	2.3471	1.3674
H4	1.1084	2.1644	3.7692		1.7898	1.7985	2.5241	2.5240	3.9277
H5	1.1075	2.1643	3.0334	1.7898		1.7866	2.5361	3.0929	2.6281
H6	1.1061	2.1631	2.9727	1.7985	1.7866		3.0965	2.5234	3.2652
H7	2.1743	1.1067	2.4205	2.5241	2.5361	3.0965		1.7786	2.6791
H8	2.1667	1.1078	2.3471	2.5240	3.0929	2.5234	1.7786		3.3031
H9	2.9100	2.3899	1.3674	3.9277	2.6281	3.2652	2.6791	3.3031

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.511	C1	C2	H7	111.778
C1	C2	H8	111.112	C2	C1	H4	110.886
C2	C1	H5	110.930	C2	C1	H6	110.923
C2	S3	H9	96.120	S3	C2	H7	109.169
S3	C2	H8	103.926	H4	C1	H5	107.741
H4	C1	H6	108.607	H5	C1	H6	107.626
H7	C2	H8	106.865

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.614
2	C	0.185
3	S	0.158
4	H	-0.192
5	H	-0.208
6	H	-0.161
7	H	-0.229
8	H	-0.182
9	H	0.013

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

	x	y	z	Total
	1.579	0.136	0.654	1.715
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.496	1.280	-0.554
y	1.280	-27.467	-1.747
z	-0.554	-1.747	-27.446

Traceless
	x	y	z
x	-2.040	1.280	-0.554
y	1.280	1.004	-1.747
z	-0.554	-1.747	1.035

Polar
3z²-r²	2.071
x²-y²	-2.029
xy	1.280
xz	-0.554
yz	-1.747

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

	x	y	z
x	9.046	0.213	-0.067
y	0.213	7.246	0.013
z	-0.067	0.013	6.759

<r²> (average value of r²) Å²

<r²>	83.566
(<r²>)^1/2	9.141

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: LSDA/aug-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: LSDA/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)