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 BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-477.943354
Energy at 298.15K	-477.949439
HF Energy	-477.943354
Nuclear repulsion energy	105.948342

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3030	3014	24.41
2	A'	2982	2966	20.39
3	A'	2966	2950	20.03
4	A'	2582	2568	9.11
5	A'	1468	1460	1.08
6	A'	1448	1440	2.16
7	A'	1376	1368	0.75
8	A'	1256	1249	45.46
9	A'	1076	1070	0.94
10	A'	959	954	4.13
11	A'	826	821	0.97
12	A'	628	624	2.39
13	A'	290	288	2.26
14	A"	3046	3030	31.61
15	A"	3022	3005	0.01
16	A"	1457	1449	5.23
17	A"	1233	1226	0.46
18	A"	1009	1003	0.25
19	A"	770	766	3.17
20	A"	245	244	0.53
21	A"	150	149	15.46

Unscaled Zero Point Vibrational Energy (zpe) 15909.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15821.8 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 BLYP/6-31G(2df,p)

A	B	C
0.93951	0.17600	0.15710

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.532	0.715	0.000
C2	0.000	0.843	0.000
S3	-0.763	-0.858	0.000
H4	1.993	1.715	0.000
H5	1.888	0.175	0.891
H6	1.888	0.175	-0.891
H7	-0.346	1.382	0.894
H8	-0.346	1.382	-0.894
H9	-2.059	-0.454	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5372	2.7818	1.1017	1.1010	1.1010	2.1845	2.1845	3.7763
C2	1.5372		1.8646	2.1751	2.1919	2.1919	1.0995	1.0995	2.4337
S3	2.7818	1.8646		3.7703	2.9813	2.9813	2.4476	2.4476	1.3579
H4	1.1017	2.1751	3.7703		1.7824	1.7824	2.5261	2.5261	4.5960
H5	1.1010	2.1919	2.9813	1.7824		1.7829	2.5393	3.1039	4.0950
H6	1.1010	2.1919	2.9813	1.7824	1.7829		3.1039	2.5393	4.0950
H7	2.1845	1.0995	2.4476	2.5261	2.5393	3.1039		1.7871	2.6652
H8	2.1845	1.0995	2.4476	2.5261	3.1039	2.5393	1.7871		2.6652
H9	3.7763	2.4337	1.3579	4.5960	4.0950	4.0950	2.6652	2.6652

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.343	C1	C2	H7	110.798
C1	C2	H8	110.798	C2	C1	H4	109.929
C2	C1	H5	111.297	C2	C1	H6	111.297
C2	S3	H9	96.833	S3	C2	H7	108.562
S3	C2	H8	108.562	H4	C1	H5	108.032
H4	C1	H6	108.032	H5	C1	H6	108.134
H7	C2	H8	108.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.330
2	C	-0.125
3	S	-0.265
4	H	0.107
5	H	0.122
6	H	0.122
7	H	0.115
8	H	0.115
9	H	0.141

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

	x	y	z	Total
	0.089	1.721	0.000	1.724
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.691	-0.296	0.000
y	-0.296	-28.017	0.000
z	0.000	0.000	-28.774

Traceless
	x	y	z
x	3.705	-0.296	0.000
y	-0.296	-1.284	0.000
z	0.000	0.000	-2.421

Polar
3z²-r²	-4.841
x²-y²	3.326
xy	-0.296
xz	0.000
yz	0.000

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

	x	y	z
x	6.811	0.919	0.000
y	0.919	6.449	0.000
z	0.000	0.000	5.085

<r²> (average value of r²) Å²

<r²>	85.258
(<r²>)^1/2	9.234

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-477.944330
Energy at 298.15K	-477.950547
HF Energy	-477.944330
Nuclear repulsion energy	105.711695

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3033	29.28
2	A	3026	3009	12.17
3	A	3017	3001	19.44
4	A	2985	2968	12.69
5	A	2958	2941	27.94
6	A	2586	2572	8.51
7	A	1463	1455	1.20
8	A	1454	1446	5.98
9	A	1437	1429	0.41
10	A	1373	1366	0.92
11	A	1263	1256	26.66
12	A	1242	1235	5.56
13	A	1088	1082	7.37
14	A	1029	1024	0.25
15	A	948	943	7.31
16	A	848	843	5.52
17	A	715	711	1.43
18	A	614	611	4.69
19	A	316	314	1.84
20	A	254	253	3.19
21	A	221	220	12.19

Unscaled Zero Point Vibrational Energy (zpe) 15943.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15855.8 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 BLYP/6-31G(2df,p)

A	B	C
0.95166	0.16987	0.15606

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.665	-0.354	-0.054
C2	0.510	0.648	0.092
S3	-1.184	-0.100	-0.081
H4	2.634	0.169	0.018
H5	1.634	-1.115	0.741
H6	1.620	-0.873	-1.023
H7	0.558	1.185	1.051
H8	0.539	1.404	-0.707
H9	-1.093	-0.940	0.983

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5357	2.8596	1.1034	1.1013	1.0998	2.1935	2.1871	3.0035
C2	1.5357		1.8595	2.1784	2.1894	2.1885	1.0996	1.1007	2.4256
S3	2.8596	1.8595		3.8281	3.1053	3.0570	2.4425	2.3715	1.3582
H4	1.1034	2.1784	3.8281		1.7810	1.7879	2.5308	2.5373	4.0057
H5	1.1013	2.1894	3.1053	1.7810		1.7799	2.5579	3.1052	2.7426
H6	1.0998	2.1885	3.0570	1.7879	1.7799		3.1082	2.5406	3.3739
H7	2.1935	1.0996	2.4425	2.5308	2.5579	3.1082		1.7715	2.6918
H8	2.1871	1.1007	2.3715	2.5373	3.1052	2.5406	1.7715		3.3188
H9	3.0035	2.4256	1.3582	4.0057	2.7426	3.3739	2.6918	3.3188

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.420	C1	C2	H7	111.611
C1	C2	H8	111.033	C2	C1	H4	110.186
C2	C1	H5	111.178	C2	C1	H6	111.193
C2	S3	H9	96.605	S3	C2	H7	108.520
S3	C2	H8	103.489	H4	C1	H5	107.763
H4	C1	H6	108.476	H5	C1	H6	107.925
H7	C2	H8	107.243

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.321
2	C	-0.126
3	S	-0.266
4	H	0.103
5	H	0.107
6	H	0.121
7	H	0.117
8	H	0.121
9	H	0.144

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

	x	y	z	Total
	1.595	0.124	0.697	1.745
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.917	1.249	-0.668
y	1.249	-26.916	-1.653
z	-0.668	-1.653	-26.793

Traceless
	x	y	z
x	-2.062	1.249	-0.668
y	1.249	0.939	-1.653
z	-0.668	-1.653	1.124

Polar
3z²-r²	2.247
x²-y²	-2.001
xy	1.249
xz	-0.668
yz	-1.653

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

	x	y	z
x	7.481	0.375	-0.004
y	0.375	5.616	-0.202
z	-0.004	-0.202	5.364

<r²> (average value of r²) Å²

<r²>	85.893
(<r²>)^1/2	9.268

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)