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 B97D3/6-31G

	hartrees
Energy at 0K	-477.918900
Energy at 298.15K
HF Energy	-477.918900
Nuclear repulsion energy	104.622592

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 B97D3/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3077	32.90
2	A'	3034	3034	22.50
3	A'	2996	2996	27.22
4	A'	2465	2465	68.30
5	A'	1524	1524	4.51
6	A'	1503	1503	2.69
7	A'	1438	1438	6.41
8	A'	1301	1301	51.23
9	A'	1104	1104	1.46
10	A'	996	996	8.79
11	A'	815	815	4.08
12	A'	590	590	4.69
13	A'	297	297	4.92
14	A"	3111	3111	44.62
15	A"	3081	3081	2.38
16	A"	1513	1513	9.05
17	A"	1274	1274	0.82
18	A"	1045	1045	0.04
19	A"	802	802	6.43
20	A"	246	246	0.87
21	A"	165	165	26.24

Unscaled Zero Point Vibrational Energy (zpe) 16187.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16187.3 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 B97D3/6-31G

A	B	C
0.92186	0.17083	0.15251

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

Geometric Data calculated at B97D3/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.525	0.760	0.000
C2	0.000	0.876	0.000
S3	-0.755	-0.895	0.000
H4	1.975	1.764	0.000
H5	1.882	0.225	0.891
H6	1.882	0.225	-0.891
H7	-0.364	1.394	0.896
H8	-0.364	1.394	-0.896
H9	-2.081	-0.498	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5294	2.8170	1.1007	1.0987	1.0987	2.1851	2.1851	3.8194
C2	1.5294		1.9256	2.1653	2.1817	2.1817	1.0969	1.0969	2.4943
S3	2.8170	1.9256		3.8110	2.9999	2.9999	2.4886	2.4886	1.3848
H4	1.1007	2.1653	3.8110		1.7812	1.7812	2.5324	2.5324	4.6446
H5	1.0987	2.1817	2.9999	1.7812		1.7814	2.5324	3.0992	4.1259
H6	1.0987	2.1817	2.9999	1.7812	1.7814		3.0992	2.5324	4.1259
H7	2.1851	1.0969	2.4886	2.5324	2.5324	3.0992		1.7920	2.7073
H8	2.1851	1.0969	2.4886	2.5324	3.0992	2.5324	1.7920		2.7073
H9	3.8194	2.4943	1.3848	4.6446	4.1259	4.1259	2.7073	2.7073

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.702	C1	C2	H7	111.550
C1	C2	H8	111.550	C2	C1	H4	109.758
C2	C1	H5	111.167	C2	C1	H6	111.167
C2	S3	H9	96.418	S3	C2	H7	107.669
S3	C2	H8	107.669	H4	C1	H5	108.161
H4	C1	H6	108.161	H5	C1	H6	108.325
H7	C2	H8	109.542

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.422
2	C	-0.462
3	S	-0.009
4	H	0.154
5	H	0.166
6	H	0.166
7	H	0.180
8	H	0.180
9	H	0.046

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

	x	y	z	Total
	-0.084	2.108	0.000	2.109
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.298	-0.157	0.000
y	-0.157	-28.621	0.000
z	0.000	0.000	-28.851

Traceless
	x	y	z
x	4.438	-0.157	0.000
y	-0.157	-2.047	0.000
z	0.000	0.000	-2.391

Polar
3z²-r²	-4.783
x²-y²	4.323
xy	-0.157
xz	0.000
yz	0.000

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

	x	y	z
x	6.488	0.963	0.000
y	0.963	6.164	0.000
z	0.000	0.000	4.233

<r²> (average value of r²) Å²

<r²>	87.103
(<r²>)^1/2	9.333

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G

	hartrees
Energy at 0K	-477.920010
Energy at 298.15K
HF Energy	-477.920010
Nuclear repulsion energy	104.468810

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 B97D3/6-31G

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	3114	3114	35.20	20.27	0.73	0.84
2	A	3085	3085	9.74	98.00	0.75	0.85
3	A	3063	3063	40.07	92.72	0.59	0.74
4	A	3039	3039	13.83	122.16	0.17	0.29
5	A	2985	2985	33.28	154.79	0.07	0.12
6	A	2460	2460	62.09	129.69	0.38	0.55
7	A	1520	1520	4.08	14.41	0.72	0.84
8	A	1510	1510	10.90	22.05	0.75	0.86
9	A	1499	1499	2.35	21.26	0.74	0.85
10	A	1436	1436	4.72	7.94	0.62	0.77
11	A	1301	1301	25.31	5.09	0.67	0.80
12	A	1278	1278	3.99	9.97	0.75	0.86
13	A	1111	1111	10.95	14.19	0.75	0.86
14	A	1066	1066	0.27	8.96	0.62	0.77
15	A	986	986	11.92	5.33	0.75	0.86
16	A	856	856	12.15	8.06	0.74	0.85
17	A	741	741	2.75	5.55	0.62	0.76
18	A	583	583	8.83	23.33	0.31	0.48
19	A	319	319	2.33	2.49	0.47	0.64
20	A	258	258	1.34	0.44	0.68	0.81
21	A	192	192	26.77	12.23	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16200.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16200.1 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 B97D3/6-31G

A	B	C
0.92511	0.16610	0.15214

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

Geometric Data calculated at B97D3/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.667	-0.369	-0.058
C2	0.551	0.665	0.095
S3	-1.205	-0.094	-0.079
H4	2.650	0.125	0.001
H5	1.622	-1.125	0.739
H6	1.595	-0.886	-1.024
H7	0.596	1.183	1.061
H8	0.580	1.417	-0.704
H9	-1.070	-0.992	0.967

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5285	2.8854	1.1021	1.1001	1.0981	2.1929	2.1874	2.9889
C2	1.5285		1.9213	2.1694	2.1832	2.1787	1.0971	1.0971	2.4771
S3	2.8854	1.9213		3.8627	3.1186	3.0598	2.4841	2.4208	1.3850
H4	1.1021	2.1694	3.8627		1.7793	1.7854	2.5427	2.5397	4.0032
H5	1.1001	2.1832	3.1186	1.7793		1.7796	2.5468	3.1029	2.7054
H6	1.0981	2.1787	3.0598	1.7854	1.7796		3.1028	2.5364	3.3289
H7	2.1929	1.0971	2.4841	2.5427	2.5468	3.1028		1.7802	2.7411
H8	2.1874	1.0971	2.4208	2.5397	3.1029	2.5364	1.7802		3.3641
H9	2.9889	2.4771	1.3850	4.0032	2.7054	3.3289	2.7411	3.3641

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.027	C1	C2	H7	112.226
C1	C2	H8	111.783	C2	C1	H4	110.051
C2	C1	H5	111.267	C2	C1	H6	111.027
C2	S3	H9	95.678	S3	C2	H7	107.618
S3	C2	H8	103.233	H4	C1	H5	107.796
H4	C1	H6	108.483	H5	C1	H6	108.108
H7	C2	H8	108.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.411
2	C	-0.472
3	S	-0.005
4	H	0.151
5	H	0.149
6	H	0.168
7	H	0.183
8	H	0.188
9	H	0.049

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

	x	y	z	Total
	1.980	-0.001	0.929	2.187
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.386	1.407	-1.033
y	1.407	-26.758	-1.647
z	-1.033	-1.647	-27.102

Traceless
	x	y	z
x	-2.456	1.407	-1.033
y	1.407	1.486	-1.647
z	-1.033	-1.647	0.971

Polar
3z²-r²	1.941
x²-y²	-2.628
xy	1.407
xz	-1.033
yz	-1.647

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

	x	y	z
x	7.033	0.577	0.089
y	0.577	5.086	-0.506
z	0.089	-0.506	4.855

<r²> (average value of r²) Å²

<r²>	87.496
(<r²>)^1/2	9.354

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B97D3/6-31G

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: B97D3/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)