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/3-21G

	hartrees
Energy at 0K	-475.305551
Energy at 298.15K
HF Energy	-475.305551
Nuclear repulsion energy	104.745469

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3035	16.33
2	A'	3026	2998	12.53
3	A'	2990	2963	13.13
4	A'	2390	2368	39.46
5	A'	1523	1509	5.84
6	A'	1489	1475	4.53
7	A'	1417	1404	12.45
8	A'	1276	1265	40.30
9	A'	1089	1079	2.34
10	A'	980	971	9.76
11	A'	811	804	4.06
12	A'	610	604	3.32
13	A'	298	295	4.79
14	A"	3098	3069	20.47
15	A"	3065	3037	2.36
16	A"	1513	1499	10.87
17	A"	1270	1258	1.27
18	A"	1029	1020	0.10
19	A"	786	779	8.15
20	A"	250	248	0.64
21	A"	149	148	28.93

Unscaled Zero Point Vibrational Energy (zpe) 16059.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15913.4 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 PBEPBEultrafine/3-21G

A	B	C
0.90594	0.17300	0.15392

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.733	0.000
C2	0.000	0.882	0.000
S3	-0.756	-0.883	0.000
H4	2.000	1.732	0.000
H5	1.865	0.186	0.896
H6	1.865	0.186	-0.896
H7	-0.354	1.403	0.903
H8	-0.354	1.403	-0.903
H9	-2.084	-0.477	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5348	2.7980	1.1047	1.1031	1.1031	2.1915	2.1915	3.8086
C2	1.5348		1.9205	2.1727	2.1830	2.1830	1.1008	1.1008	2.4878
S3	2.7980	1.9205		3.7992	2.9690	2.9690	2.4904	2.4904	1.3880
H4	1.1047	2.1727	3.7992		1.7924	1.7924	2.5421	2.5421	4.6425
H5	1.1031	2.1830	2.9690	1.7924		1.7927	2.5301	3.1048	4.1026
H6	1.1031	2.1830	2.9690	1.7924	1.7927		3.1048	2.5301	4.1026
H7	2.1915	1.1008	2.4904	2.5421	2.5301	3.1048		1.8066	2.7096
H8	2.1915	1.1008	2.4904	2.5421	3.1048	2.5301	1.8066		2.7096
H9	3.8086	2.4878	1.3880	4.6425	4.1026	4.1026	2.7096	2.7096

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.620	C1	C2	H7	111.445
C1	C2	H8	111.445	C2	C1	H4	109.726
C2	C1	H5	110.626	C2	C1	H6	110.626
C2	S3	H9	96.183	S3	C2	H7	107.936
S3	C2	H8	107.936	H4	C1	H5	108.558
H4	C1	H6	108.558	H5	C1	H6	108.690
H7	C2	H8	110.292

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.602
2	C	-0.636
3	S	-0.009
4	H	0.219
5	H	0.227
6	H	0.227
7	H	0.245
8	H	0.245
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
	-0.109	2.048	0.000	2.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.386	-0.128	0.000
y	-0.128	-28.840	0.000
z	0.000	0.000	-29.044

Traceless
	x	y	z
x	4.556	-0.128	0.000
y	-0.128	-2.125	0.000
z	0.000	0.000	-2.431

Polar
3z²-r²	-4.861
x²-y²	4.454
xy	-0.128
xz	0.000
yz	0.000

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

	x	y	z
x	6.315	0.901	0.000
y	0.901	5.836	0.000
z	0.000	0.000	3.808

<r²> (average value of r²) Å²

<r²>	86.667
(<r²>)^1/2	9.310

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-475.306924
Energy at 298.15K	-475.313146
HF Energy	-475.306924
Nuclear repulsion energy	104.611551

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3069	14.79
2	A	3069	3041	5.05
3	A	3047	3019	23.57
4	A	3029	3002	5.48
5	A	2979	2952	18.32
6	A	2391	2370	36.01
7	A	1518	1504	4.53
8	A	1510	1497	13.84
9	A	1486	1473	5.19
10	A	1416	1403	9.22
11	A	1283	1271	9.39
12	A	1271	1260	13.18
13	A	1099	1089	10.84
14	A	1052	1043	0.49
15	A	971	962	12.85
16	A	854	846	15.31
17	A	725	719	3.10
18	A	602	596	7.76
19	A	319	316	1.73
20	A	260	257	1.87
21	A	204	202	29.22

Unscaled Zero Point Vibrational Energy (zpe) 16090.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15944.0 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 PBEPBEultrafine/3-21G

A	B	C
0.90937	0.16809	0.15377

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.656	-0.375	-0.057
C2	0.548	0.674	0.093
S3	-1.196	-0.098	-0.081
H4	2.648	0.111	-0.007
H5	1.601	-1.124	0.752
H6	1.563	-0.898	-1.023
H7	0.593	1.199	1.060
H8	0.580	1.417	-0.719
H9	-1.073	-0.937	1.018

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5326	2.8655	1.1063	1.1044	1.1023	2.2028	2.1926	2.9863
C2	1.5326		1.9157	2.1764	2.1852	2.1780	1.1010	1.1013	2.4657
S3	2.8655	1.9157		3.8510	3.0934	3.0228	2.4872	2.4203	1.3880
H4	1.1063	2.1764	3.8510		1.7893	1.7967	2.5582	2.5476	3.9999
H5	1.1044	2.1852	3.0934	1.7893		1.7900	2.5507	3.1090	2.6932
H6	1.1023	2.1780	3.0228	1.7967	1.7900		3.1100	2.5331	3.3334
H7	2.2028	1.1010	2.4872	2.5582	2.5507	3.1100		1.7921	2.7097
H8	2.1926	1.1013	2.4203	2.5476	3.1090	2.5331	1.7921		3.3604
H9	2.9863	2.4657	1.3880	3.9999	2.6932	3.3334	2.7097	3.3604

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	111.928	C1	C2	H7	112.501
C1	C2	H8	111.653	C2	C1	H4	110.075
C2	C1	H5	110.885	C2	C1	H6	110.439
C2	S3	H9	95.217	S3	C2	H7	108.010
S3	C2	H8	103.361	H4	C1	H5	108.075
H4	C1	H6	108.880	H5	C1	H6	108.420
H7	C2	H8	108.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.593
2	C	-0.646
3	S	-0.004
4	H	0.215
5	H	0.209
6	H	0.230
7	H	0.246
8	H	0.255
9	H	0.088

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

	x	y	z	Total
	1.907	-0.006	0.984	2.146
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.549	1.359	-1.139
y	1.359	-27.126	-1.634
z	-1.139	-1.634	-27.118

Traceless
	x	y	z
x	-2.427	1.359	-1.139
y	1.359	1.207	-1.634
z	-1.139	-1.634	1.219

Polar
3z²-r²	2.439
x²-y²	-2.423
xy	1.359
xz	-1.139
yz	-1.634

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

	x	y	z
x	6.658	0.602	0.114
y	0.602	4.722	-0.596
z	0.114	-0.596	4.647

<r²> (average value of r²) Å²

<r²>	87.044
(<r²>)^1/2	9.330

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBEultrafine/3-21G

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/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)