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/cc-pVTZ

	hartrees
Energy at 0K	-478.084438
Energy at 298.15K
HF Energy	-478.084438
Nuclear repulsion energy	107.068483

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	2991	26.33
2	A'	3055	2954	19.27
3	A'	3032	2931	20.74
4	A'	2670	2581	5.96
5	A'	1506	1456	2.35
6	A'	1494	1444	2.67
7	A'	1417	1370	3.35
8	A'	1300	1256	31.97
9	A'	1110	1073	1.39
10	A'	990	957	4.17
11	A'	859	830	0.89
12	A'	659	637	1.62
13	A'	301	291	2.13
14	A"	3112	3008	29.21
15	A"	3087	2984	0.96
16	A"	1495	1445	8.51
17	A"	1271	1228	0.46
18	A"	1044	1009	0.37
19	A"	793	767	3.33
20	A"	248	240	0.91
21	A"	175	170	14.41

Unscaled Zero Point Vibrational Energy (zpe) 16354.9 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 15810.3 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.95909	0.17985	0.16052

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.704	0.000
C2	0.000	0.834	0.000
S3	-0.756	-0.847	0.000
H4	1.977	1.693	0.000
H5	1.868	0.169	0.883
H6	1.868	0.169	-0.883
H7	-0.340	1.370	0.884
H8	-0.340	1.370	-0.884
H9	-2.042	-0.453	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5227	2.7517	1.0909	1.0904	1.0904	2.1618	2.1618	3.7430
C2	1.5227		1.8428	2.1560	2.1703	2.1703	1.0884	1.0884	2.4143
S3	2.7517	1.8428		3.7312	2.9484	2.9484	2.4226	2.4226	1.3452
H4	1.0909	2.1560	3.7312		1.7651	1.7651	2.5010	2.5010	4.5571
H5	1.0904	2.1703	2.9484	1.7651		1.7655	2.5133	3.0722	4.0565
H6	1.0904	2.1703	2.9484	1.7651	1.7655		3.0722	2.5133	4.0565
H7	2.1618	1.0884	2.4226	2.5010	2.5133	3.0722		1.7682	2.6469
H8	2.1618	1.0884	2.4226	2.5010	3.0722	2.5133	1.7682		2.6469
H9	3.7430	2.4143	1.3452	4.5571	4.0565	4.0565	2.6469	2.6469

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.326	C1	C2	H7	110.672
C1	C2	H8	110.672	C2	C1	H4	110.063
C2	C1	H5	111.234	C2	C1	H6	111.234
C2	S3	H9	97.220	S3	C2	H7	108.740
S3	C2	H8	108.740	H4	C1	H5	108.038
H4	C1	H6	108.038	H5	C1	H6	108.114
H7	C2	H8	108.644

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.291
2	C	-0.166
3	S	-0.158
4	H	0.101
5	H	0.105
6	H	0.105
7	H	0.111
8	H	0.111
9	H	0.082

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

	x	y	z	Total
	0.061	1.643	0.000	1.644
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.208	-0.224	0.000
y	-0.224	-28.345	0.000
z	0.000	0.000	-29.030

Traceless
	x	y	z
x	3.479	-0.224	0.000
y	-0.224	-1.226	0.000
z	0.000	0.000	-2.254

Polar
3z²-r²	-4.507
x²-y²	3.137
xy	-0.224
xz	0.000
yz	0.000

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

	x	y	z
x	7.392	0.938	0.000
y	0.938	6.963	0.000
z	0.000	0.000	5.253

<r²> (average value of r²) Å²

<r²>	84.058
(<r²>)^1/2	9.168

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-478.085258
Energy at 298.15K	-478.091536
HF Energy	-478.085258
Nuclear repulsion energy	106.789018

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3009	28.94
2	A	3090	2987	6.49
3	A	3081	2979	27.41
4	A	3055	2953	10.36
5	A	3023	2923	28.07
6	A	2664	2575	5.71
7	A	1500	1450	2.70
8	A	1492	1442	9.18
9	A	1481	1431	1.38
10	A	1416	1368	3.27
11	A	1307	1264	19.82
12	A	1283	1240	3.09
13	A	1121	1084	6.12
14	A	1064	1029	0.17
15	A	980	948	7.19
16	A	874	845	5.55
17	A	736	711	1.64
18	A	645	624	3.73
19	A	326	315	1.29
20	A	253	244	1.53
21	A	205	198	13.50

Unscaled Zero Point Vibrational Energy (zpe) 16354.0 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 15809.4 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.96981	0.17341	0.15942

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.648	-0.351	-0.052
C2	0.503	0.642	0.090
S3	-1.170	-0.100	-0.082
H4	2.609	0.166	0.014
H5	1.618	-1.102	0.738
H6	1.601	-0.868	-1.010
H7	0.552	1.173	1.040
H8	0.539	1.392	-0.700
H9	-1.103	-0.905	0.995

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5216	2.8291	1.0928	1.0907	1.0894	2.1711	2.1647	2.9955
C2	1.5216		1.8387	2.1598	2.1687	2.1669	1.0886	1.0898	2.4068
S3	2.8291	1.8387		3.7893	3.0736	3.0213	2.4171	2.3510	1.3458
H4	1.0928	2.1598	3.7893		1.7642	1.7702	2.5091	2.5098	3.9858
H5	1.0907	2.1687	3.0736	1.7642		1.7627	2.5303	3.0742	2.7404
H6	1.0894	2.1669	3.0213	1.7702	1.7627		3.0766	2.5165	3.3665
H7	2.1711	1.0886	2.4171	2.5091	2.5303	3.0766		1.7533	2.6564
H8	2.1647	1.0898	2.3510	2.5098	3.0742	2.5165	1.7533		3.2927
H9	2.9955	2.4068	1.3458	3.9858	2.7404	3.3665	2.6564	3.2927

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.355	C1	C2	H7	111.481
C1	C2	H8	110.892	C2	C1	H4	110.326
C2	C1	H5	111.159	C2	C1	H6	111.096
C2	S3	H9	96.966	S3	C2	H7	108.592
S3	C2	H8	103.837	H4	C1	H5	107.802
H4	C1	H6	108.427	H5	C1	H6	107.911
H7	C2	H8	107.193

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.274
2	C	-0.177
3	S	-0.155
4	H	0.097
5	H	0.095
6	H	0.107
7	H	0.116
8	H	0.110
9	H	0.081

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

	x	y	z	Total
	1.496	0.152	0.683	1.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.233	1.286	-0.707
y	1.286	-27.404	-1.609
z	-0.707	-1.609	-27.045

Traceless
	x	y	z
x	-2.009	1.286	-0.707
y	1.286	0.735	-1.609
z	-0.707	-1.609	1.274

Polar
3z²-r²	2.547
x²-y²	-1.829
xy	1.286
xz	-0.707
yz	-1.609

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

	x	y	z
x	8.021	0.397	0.021
y	0.397	6.033	-0.273
z	0.021	-0.273	5.747

<r²> (average value of r²) Å²

<r²>	84.730
(<r²>)^1/2	9.205

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYPultrafine/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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)