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/TZVP

	hartrees
Energy at 0K	-477.989742
Energy at 298.15K
HF Energy	-477.989742
Nuclear repulsion energy	105.760265

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3014	30.24
2	A'	2986	2979	20.79
3	A'	2964	2957	23.15
4	A'	2567	2561	13.60
5	A'	1472	1469	2.39
6	A'	1457	1454	1.95
7	A'	1387	1383	4.17
8	A'	1267	1264	43.69
9	A'	1077	1074	1.11
10	A'	959	957	4.64
11	A'	827	825	1.26
12	A'	617	615	2.38
13	A'	292	292	2.76
14	A"	3043	3036	34.43
15	A"	3018	3011	1.08
16	A"	1462	1459	9.55
17	A"	1240	1237	0.80
18	A"	1015	1012	0.65
19	A"	777	775	3.56
20	A"	250	249	0.52
21	A"	156	155	17.51

Unscaled Zero Point Vibrational Energy (zpe) 15927.1 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 15887.3 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 BLYP/TZVP

A	B	C
0.94142	0.17481	0.15616

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.728	0.000
C2	0.000	0.848	0.000
S3	-0.761	-0.868	0.000
H4	1.982	1.729	0.000
H5	1.888	0.195	0.890
H6	1.888	0.195	-0.890
H7	-0.348	1.382	0.892
H8	-0.348	1.382	-0.892
H9	-2.060	-0.461	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5328	2.7902	1.0990	1.0980	1.0980	2.1775	2.1775	3.7801
C2	1.5328		1.8767	2.1687	2.1870	2.1870	1.0959	1.0959	2.4408
S3	2.7902	1.8767		3.7767	2.9892	2.9892	2.4548	2.4548	1.3615
H4	1.0990	2.1687	3.7767		1.7763	1.7763	2.5183	2.5183	4.5970
H5	1.0980	2.1870	2.9892	1.7763		1.7791	2.5316	3.0954	4.0998
H6	1.0980	2.1870	2.9892	1.7763	1.7791		3.0954	2.5316	4.0998
H7	2.1775	1.0959	2.4548	2.5183	2.5316	3.0954		1.7832	2.6689
H8	2.1775	1.0959	2.4548	2.5183	3.0954	2.5316	1.7832		2.6689
H9	3.7801	2.4408	1.3615	4.5970	4.0998	4.0998	2.6689	2.6689

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.427	C1	C2	H7	110.767
C1	C2	H8	110.767	C2	C1	H4	109.887
C2	C1	H5	111.396	C2	C1	H6	111.396
C2	S3	H9	96.533	S3	C2	H7	108.467
S3	C2	H8	108.467	H4	C1	H5	107.900
H4	C1	H6	107.900	H5	C1	H6	108.228
H7	C2	H8	108.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.360
2	C	-0.268
3	S	-0.110
4	H	0.124
5	H	0.128
6	H	0.128
7	H	0.143
8	H	0.143
9	H	0.074

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

	x	y	z	Total
	-0.024	1.691	0.000	1.691
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.334	-0.213	0.000
y	-0.213	-28.693	0.000
z	0.000	0.000	-29.418

Traceless
	x	y	z
x	3.721	-0.213	0.000
y	-0.213	-1.317	0.000
z	0.000	0.000	-2.404

Polar
3z²-r²	-4.808
x²-y²	3.358
xy	-0.213
xz	0.000
yz	0.000

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

	x	y	z
x	7.329	1.037	0.000
y	1.037	7.057	0.000
z	0.000	0.000	5.122

<r²> (average value of r²) Å²

<r²>	85.994
(<r²>)^1/2	9.273

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-477.990727
Energy at 298.15K	-477.996929
HF Energy	-477.990727
Nuclear repulsion energy	105.516106

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3036	33.31
2	A	3021	3014	5.12
3	A	3010	3002	34.41
4	A	2988	2980	10.57
5	A	2953	2946	32.01
6	A	2565	2558	12.65
7	A	1467	1464	2.97
8	A	1458	1454	9.51
9	A	1446	1443	1.34
10	A	1383	1379	3.09
11	A	1274	1270	22.41
12	A	1249	1246	4.89
13	A	1089	1086	7.47
14	A	1033	1030	0.25
15	A	946	944	9.34
16	A	851	848	6.33
17	A	721	720	1.86
18	A	605	604	4.95
19	A	316	315	1.57
20	A	255	255	1.91
21	A	202	202	15.85

Unscaled Zero Point Vibrational Energy (zpe) 15937.5 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 15897.7 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/TZVP

A	B	C
0.95324	0.16866	0.15523

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

Geometric Data calculated at BLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.667	-0.355	-0.053
C2	0.518	0.648	0.091
S3	-1.188	-0.100	-0.083
H4	2.636	0.164	0.011
H5	1.640	-1.111	0.744
H6	1.619	-0.878	-1.017
H7	0.565	1.180	1.048
H8	0.551	1.401	-0.706
H9	-1.112	-0.906	1.013

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5322	2.8672	1.1009	1.0984	1.0971	2.1876	2.1811	3.0272
C2	1.5322		1.8713	2.1739	2.1852	2.1836	1.0962	1.0970	2.4331
S3	2.8672	1.8713		3.8346	3.1146	3.0595	2.4483	2.3805	1.3620
H4	1.1009	2.1739	3.8346		1.7760	1.7820	2.5291	2.5283	4.0243
H5	1.0984	2.1852	3.1146	1.7760		1.7756	2.5486	3.0975	2.7721
H6	1.0971	2.1836	3.0595	1.7820	1.7756		3.1003	2.5366	3.4028
H7	2.1876	1.0962	2.4483	2.5291	2.5486	3.1003		1.7675	2.6771
H8	2.1811	1.0970	2.3805	2.5283	3.0975	2.5366	1.7675		3.3226
H9	3.0272	2.4331	1.3620	4.0243	2.7721	3.4028	2.6771	3.3226

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.430	C1	C2	H7	111.598
C1	C2	H8	111.028	C2	C1	H4	110.224
C2	C1	H5	111.273	C2	C1	H6	111.221
C2	S3	H9	96.345	S3	C2	H7	108.336
S3	C2	H8	103.546	H4	C1	H5	107.709
H4	C1	H6	108.335	H5	C1	H6	107.951
H7	C2	H8	107.391

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.320
2	C	-0.289
3	S	-0.100
4	H	0.113
5	H	0.112
6	H	0.127
7	H	0.148
8	H	0.140
9	H	0.070

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

	x	y	z	Total
	1.502	0.112	0.735	1.675
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.564	1.370	-0.772
y	1.370	-27.752	-1.679
z	-0.772	-1.679	-27.304

Traceless
	x	y	z
x	-2.036	1.370	-0.772
y	1.370	0.683	-1.679
z	-0.772	-1.679	1.354

Polar
3z²-r²	2.707
x²-y²	-1.813
xy	1.370
xz	-0.772
yz	-1.679

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

	x	y	z
x	8.135	0.501	0.080
y	0.501	5.944	-0.363
z	0.080	-0.363	5.687

<r²> (average value of r²) Å²

<r²>	86.650
(<r²>)^1/2	9.309

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: BLYP/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)