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 B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.085962
Energy at 298.15K
HF Energy	-478.085962
Nuclear repulsion energy	107.060737

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2992	24.95
2	A'	3056	2956	17.10
3	A'	3031	2932	20.48
4	A'	2671	2584	3.56
5	A'	1504	1455	2.66
6	A'	1492	1444	2.71
7	A'	1416	1370	3.00
8	A'	1298	1256	31.85
9	A'	1110	1073	1.02
10	A'	990	958	4.25
11	A'	857	829	0.88
12	A'	657	635	1.92
13	A'	301	292	2.08
14	A"	3111	3010	22.47
15	A"	3086	2986	2.23
16	A"	1494	1445	8.87
17	A"	1270	1229	0.31
18	A"	1044	1010	0.39
19	A"	792	766	3.37
20	A"	247	239	0.92
21	A"	174	168	12.60

Unscaled Zero Point Vibrational Energy (zpe) 16345.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15814.2 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.95927	0.17979	0.16049

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.705	0.000
C2	0.000	0.835	0.000
S3	-0.755	-0.847	0.000
H4	1.976	1.695	0.000
H5	1.868	0.170	0.883
H6	1.868	0.170	-0.883
H7	-0.341	1.369	0.884
H8	-0.341	1.369	-0.884
H9	-2.042	-0.456	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5220	2.7518	1.0909	1.0904	1.0904	2.1620	2.1620	3.7439
C2	1.5220		1.8437	2.1550	2.1701	2.1701	1.0882	1.0882	2.4163
S3	2.7518	1.8437		3.7313	2.9490	2.9490	2.4219	2.4219	1.3452
H4	1.0909	2.1550	3.7313		1.7649	1.7649	2.5015	2.5015	4.5580
H5	1.0904	2.1701	2.9490	1.7649		1.7656	2.5135	3.0725	4.0575
H6	1.0904	2.1701	2.9490	1.7649	1.7656		3.0725	2.5135	4.0575
H7	2.1620	1.0882	2.4219	2.5015	2.5135	3.0725		1.7686	2.6473
H8	2.1620	1.0882	2.4219	2.5015	3.0725	2.5135	1.7686		2.6473
H9	3.7439	2.4163	1.3452	4.5580	4.0575	4.0575	2.6473	2.6473

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.319	C1	C2	H7	110.747
C1	C2	H8	110.747	C2	C1	H4	110.033
C2	C1	H5	111.264	C2	C1	H6	111.264
C2	S3	H9	97.294	S3	C2	H7	108.634
S3	C2	H8	108.634	H4	C1	H5	108.021
H4	C1	H6	108.021	H5	C1	H6	108.115
H7	C2	H8	108.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.648
2	C	-0.238
3	S	-0.193
4	H	0.184
5	H	0.231
6	H	0.231
7	H	0.183
8	H	0.183
9	H	0.067

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

	x	y	z	Total
	0.127	1.673	0.000	1.678
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.436	-0.274	0.000
y	-0.274	-28.486	0.000
z	0.000	0.000	-29.280

Traceless
	x	y	z
x	3.447	-0.274	0.000
y	-0.274	-1.128	0.000
z	0.000	0.000	-2.319

Polar
3z²-r²	-4.638
x²-y²	3.050
xy	-0.274
xz	0.000
yz	0.000

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

	x	y	z
x	8.045	0.945	0.000
y	0.945	7.675	0.000
z	0.000	0.000	6.573

<r²> (average value of r²) Å²

<r²>	84.200
(<r²>)^1/2	9.176

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.086711
Energy at 298.15K	-478.092984
HF Energy	-478.086711
Nuclear repulsion energy	106.791456

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3010	24.87
2	A	3089	2989	5.10
3	A	3080	2980	26.78
4	A	3055	2956	9.08
5	A	3023	2925	27.30
6	A	2665	2578	3.45
7	A	1498	1450	2.77
8	A	1491	1442	9.63
9	A	1479	1431	1.32
10	A	1414	1368	3.53
11	A	1306	1264	20.05
12	A	1282	1240	2.96
13	A	1120	1084	6.22
14	A	1064	1029	0.19
15	A	980	948	7.34
16	A	873	845	5.18
17	A	735	711	1.54
18	A	644	623	3.88
19	A	326	315	1.06
20	A	251	243	1.07
21	A	203	196	12.28

Unscaled Zero Point Vibrational Energy (zpe) 16344.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 15813.0 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.96996	0.17341	0.15942

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.648	-0.351	-0.052
C2	0.504	0.642	0.091
S3	-1.170	-0.100	-0.082
H4	2.608	0.166	0.017
H5	1.616	-1.104	0.736
H6	1.603	-0.866	-1.011
H7	0.552	1.171	1.040
H8	0.539	1.392	-0.699
H9	-1.104	-0.908	0.992

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5214	2.8291	1.0927	1.0906	1.0894	2.1708	2.1647	2.9957
C2	1.5214		1.8389	2.1588	2.1684	2.1670	1.0885	1.0897	2.4086
S3	2.8291	1.8389		3.7888	3.0723	3.0233	2.4164	2.3508	1.3457
H4	1.0927	2.1588	3.7888		1.7643	1.7699	2.5074	2.5099	3.9855
H5	1.0906	2.1684	3.0723	1.7643		1.7628	2.5306	3.0741	2.7393
H6	1.0894	2.1670	3.0233	1.7699	1.7628		3.0765	2.5158	3.3679
H7	2.1708	1.0885	2.4164	2.5074	2.5306	3.0765		1.7536	2.6586
H8	2.1647	1.0897	2.3508	2.5099	3.0741	2.5158	1.7536		3.2939
H9	2.9957	2.4086	1.3457	3.9855	2.7393	3.3679	2.6586	3.2939

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.357	C1	C2	H7	111.486
C1	C2	H8	110.921	C2	C1	H4	110.267
C2	C1	H5	111.165	C2	C1	H6	111.122
C2	S3	H9	97.064	S3	C2	H7	108.534
S3	C2	H8	103.819	H4	C1	H5	107.821
H4	C1	H6	108.414	H5	C1	H6	107.933
H7	C2	H8	107.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.654
2	C	-0.252
3	S	-0.210
4	H	0.193
5	H	0.221
6	H	0.232
7	H	0.179
8	H	0.205
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
	1.554	0.181	0.654	1.695
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.422	1.279	-0.635
y	1.279	-27.613	-1.654
z	-0.635	-1.654	-27.226

Traceless
	x	y	z
x	-2.002	1.279	-0.635
y	1.279	0.711	-1.654
z	-0.635	-1.654	1.292

Polar
3z²-r²	2.583
x²-y²	-1.809
xy	1.279
xz	-0.635
yz	-1.654

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

	x	y	z
x	8.802	0.211	-0.079
y	0.211	7.013	0.038
z	-0.079	0.038	6.569

<r²> (average value of r²) Å²

<r²>	84.850
(<r²>)^1/2	9.211

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)