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 B97D3/cc-pVQZ

	hartrees
Energy at 0K	-478.041285
Energy at 298.15K
HF Energy	-478.041285
Nuclear repulsion energy	106.980417

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 B97D3/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3048	27.28
2	A'	2998	2998	24.32
3	A'	2980	2980	24.04
4	A'	2627	2627	5.76
5	A'	1476	1476	2.07
6	A'	1461	1461	2.36
7	A'	1386	1386	2.73
8	A'	1269	1269	32.45
9	A'	1089	1089	0.89
10	A'	971	971	4.41
11	A'	842	842	0.66
12	A'	646	646	1.85
13	A'	299	299	2.09
14	A"	3062	3062	32.90
15	A"	3036	3036	0.09
16	A"	1465	1465	8.17
17	A"	1244	1244	0.44
18	A"	1024	1024	0.37
19	A"	778	778	3.39
20	A"	244	244	0.81
21	A"	168	168	12.98

Unscaled Zero Point Vibrational Energy (zpe) 16055.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16055.0 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 B97D3/cc-pVQZ

A	B	C
0.95242	0.18008	0.16059

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

Geometric Data calculated at B97D3/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.698	0.000
C2	0.000	0.835	0.000
S3	-0.757	-0.844	0.000
H4	1.985	1.689	0.000
H5	1.867	0.159	0.886
H6	1.867	0.159	-0.886
H7	-0.339	1.374	0.888
H8	-0.339	1.374	-0.888
H9	-2.043	-0.444	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5256	2.7498	1.0946	1.0941	1.0941	2.1680	2.1680	3.7413
C2	1.5256		1.8422	2.1606	2.1745	2.1745	1.0927	1.0927	2.4108
S3	2.7498	1.8422		3.7329	2.9456	2.9456	2.4257	2.4257	1.3468
H4	1.0946	2.1606	3.7329		1.7722	1.7722	2.5077	2.5077	4.5580
H5	1.0941	2.1745	2.9456	1.7722		1.7721	2.5189	3.0809	4.0544
H6	1.0941	2.1745	2.9456	1.7722	1.7721		3.0809	2.5189	4.0544
H7	2.1680	1.0927	2.4257	2.5077	2.5189	3.0809		1.7759	2.6455
H8	2.1680	1.0927	2.4257	2.5077	3.0809	2.5189	1.7759		2.6455
H9	3.7413	2.4108	1.3468	4.5580	4.0544	4.0544	2.6455	2.6455

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.114	C1	C2	H7	110.703
C1	C2	H8	110.703	C2	C1	H4	110.005
C2	C1	H5	111.143	C2	C1	H6	111.143
C2	S3	H9	96.997	S3	C2	H7	108.784
S3	C2	H8	108.784	H4	C1	H5	108.138
H4	C1	H6	108.138	H5	C1	H6	108.166
H7	C2	H8	108.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.295
2	C	-0.238
3	S	-0.070
4	H	0.107
5	H	0.110
6	H	0.110
7	H	0.120
8	H	0.120
9	H	0.037

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

	x	y	z	Total
	0.115	1.646	0.000	1.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.179	-0.275	0.000
y	-0.275	-28.206	0.000
z	0.000	0.000	-28.940

Traceless
	x	y	z
x	3.394	-0.275	0.000
y	-0.275	-1.147	0.000
z	0.000	0.000	-2.247

Polar
3z²-r²	-4.494
x²-y²	3.027
xy	-0.275
xz	0.000
yz	0.000

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

	x	y	z
x	7.865	0.981	0.000
y	0.981	7.445	0.000
z	0.000	0.000	5.910

<r²> (average value of r²) Å²

<r²>	84.015
(<r²>)^1/2	9.166

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVQZ

	hartrees
Energy at 0K	-478.042279
Energy at 298.15K
HF Energy	-478.042279
Nuclear repulsion energy	106.746448

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 B97D3/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3065	3065	31.88	11.36	0.75	0.86
2	A	3041	3041	13.83	84.11	0.73	0.85
3	A	3033	3033	21.60	109.82	0.70	0.82
4	A	2999	2999	15.40	140.79	0.09	0.16
5	A	2970	2970	33.05	208.40	0.05	0.10
6	A	2623	2623	5.38	111.46	0.24	0.38
7	A	1471	1471	2.18	4.13	0.75	0.86
8	A	1462	1462	9.02	6.52	0.74	0.85
9	A	1449	1449	1.05	9.42	0.75	0.86
10	A	1383	1383	3.04	0.85	0.70	0.82
11	A	1276	1276	18.92	1.76	0.55	0.71
12	A	1255	1255	4.28	2.18	0.75	0.86
13	A	1100	1100	5.81	3.08	0.56	0.71
14	A	1043	1043	0.21	3.67	0.18	0.31
15	A	960	960	7.57	4.17	0.74	0.85
16	A	860	860	4.92	1.59	0.38	0.55
17	A	726	726	1.75	2.27	0.24	0.38
18	A	629	629	3.91	12.17	0.21	0.35
19	A	324	324	1.20	1.34	0.35	0.52
20	A	256	256	1.72	0.32	0.39	0.56
21	A	205	205	11.96	1.84	0.64	0.78

Unscaled Zero Point Vibrational Energy (zpe) 16065.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16065.1 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 B97D3/cc-pVQZ

A	B	C
0.96209	0.17399	0.15966

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

Geometric Data calculated at B97D3/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.645	-0.352	-0.054
C2	0.502	0.646	0.091
S3	-1.169	-0.100	-0.080
H4	2.611	0.162	0.018
H5	1.606	-1.108	0.737
H6	1.595	-0.867	-1.016
H7	0.552	1.177	1.045
H8	0.537	1.398	-0.702
H9	-1.076	-0.930	0.977

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5240	2.8254	1.0965	1.0943	1.0931	2.1766	2.1708	2.9662
C2	1.5240		1.8379	2.1650	2.1707	2.1704	1.0929	1.0939	2.3994
S3	2.8254	1.8379		3.7904	3.0633	3.0179	2.4202	2.3542	1.3472
H4	1.0965	2.1650	3.7904		1.7717	1.7779	2.5146	2.5200	3.9627
H5	1.0943	2.1707	3.0633	1.7717		1.7691	2.5350	3.0815	2.6984
H6	1.0931	2.1704	3.0179	1.7779	1.7691		3.0846	2.5205	3.3335
H7	2.1766	1.0929	2.4202	2.5146	2.5350	3.0846		1.7613	2.6630
H8	2.1708	1.0939	2.3542	2.5200	3.0815	2.5205	1.7613		3.2925
H9	2.9662	2.3994	1.3472	3.9627	2.6984	3.3335	2.6630	3.2925

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.041	C1	C2	H7	111.495
C1	C2	H8	110.968	C2	C1	H4	110.346
C2	C1	H5	110.934	C2	C1	H6	110.991
C2	S3	H9	96.544	S3	C2	H7	108.655
S3	C2	H8	103.922	H4	C1	H5	107.935
H4	C1	H6	108.577	H5	C1	H6	107.955
H7	C2	H8	107.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.280
2	C	-0.250
3	S	-0.065
4	H	0.096
5	H	0.096
6	H	0.114
7	H	0.122
8	H	0.127
9	H	0.040

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

	x	y	z	Total
	1.528	0.161	0.641	1.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.167	1.245	-0.600
y	1.245	-27.243	-1.635
z	-0.600	-1.635	-27.010

Traceless
	x	y	z
x	-2.041	1.245	-0.600
y	1.245	0.846	-1.635
z	-0.600	-1.635	1.195

Polar
3z²-r²	2.390
x²-y²	-1.924
xy	1.245
xz	-0.600
yz	-1.635

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

	x	y	z
x	8.639	0.298	-0.009
y	0.298	6.594	-0.130
z	-0.009	-0.130	6.199

<r²> (average value of r²) Å²

<r²>	84.575
(<r²>)^1/2	9.196

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B97D3/cc-pVQZ

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: B97D3/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)