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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-477.958644
Energy at 298.15K	-477.964836
HF Energy	-477.958644
Nuclear repulsion energy	106.894826

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3023	17.28
2	A'	3065	2958	22.89
3	A'	3047	2940	20.70
4	A'	2686	2592	7.30
5	A'	1474	1423	2.57
6	A'	1463	1412	1.51
7	A'	1391	1342	3.39
8	A'	1281	1236	36.60
9	A'	1111	1072	1.31
10	A'	1004	969	4.65
11	A'	857	827	1.16
12	A'	679	655	1.43
13	A'	300	289	2.43
14	A"	3142	3032	25.68
15	A"	3116	3007	1.05
16	A"	1461	1410	8.38
17	A"	1254	1211	0.93
18	A"	1030	994	0.17
19	A"	787	759	4.49
20	A"	255	246	0.65
21	A"	156	151	18.89

Unscaled Zero Point Vibrational Energy (zpe) 16345.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15773.2 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 B3PW91/cc-pVDZ

A	B	C
0.95286	0.18007	0.16071

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.703	0.000
C2	0.000	0.831	0.000
S3	-0.755	-0.846	0.000
H4	1.981	1.701	0.000
H5	1.871	0.162	0.891
H6	1.871	0.162	-0.891
H7	-0.344	1.376	0.893
H8	-0.344	1.376	-0.893
H9	-2.049	-0.440	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5208	2.7482	1.1015	1.1013	1.1013	2.1693	2.1693	3.7433
C2	1.5208		1.8388	2.1636	2.1779	2.1779	1.1008	1.1008	2.4114
S3	2.7482	1.8388		3.7378	2.9510	2.9510	2.4293	2.4293	1.3562
H4	1.1015	2.1636	3.7378		1.7815	1.7815	2.5112	2.5112	4.5636
H5	1.1013	2.1779	2.9510	1.7815		1.7821	2.5258	3.0921	4.0654
H6	1.1013	2.1779	2.9510	1.7815	1.7821		3.0921	2.5258	4.0654
H7	2.1693	1.1008	2.4293	2.5112	2.5258	3.0921		1.7851	2.6464
H8	2.1693	1.1008	2.4293	2.5112	3.0921	2.5258	1.7851		2.6464
H9	3.7433	2.4114	1.3562	4.5636	4.0654	4.0654	2.6464	2.6464

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.405	C1	C2	H7	110.659
C1	C2	H8	110.659	C2	C1	H4	110.168
C2	C1	H5	111.316	C2	C1	H6	111.316
C2	S3	H9	96.843	S3	C2	H7	108.858
S3	C2	H8	108.858	H4	C1	H5	107.946
H4	C1	H6	107.946	H5	C1	H6	108.015
H7	C2	H8	108.355

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	-0.194
3	S	-0.128
4	H	0.053
5	H	0.060
6	H	0.060
7	H	0.076
8	H	0.076
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
	-0.042	1.640	0.000	1.640
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.405	-0.169	0.000
y	-0.169	-27.890	0.000
z	0.000	0.000	-28.527

Traceless
	x	y	z
x	3.804	-0.169	0.000
y	-0.169	-1.424	0.000
z	0.000	0.000	-2.380

Polar
3z²-r²	-4.760
x²-y²	3.485
xy	-0.169
xz	0.000
yz	0.000

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

	x	y	z
x	6.727	0.836	0.000
y	0.836	6.164	0.000
z	0.000	0.000	4.387

<r²> (average value of r²) Å²

<r²>	83.747
(<r²>)^1/2	9.151

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-477.959782
Energy at 298.15K	-477.966092
HF Energy	-477.959782
Nuclear repulsion energy	106.631713

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3035	22.05
2	A	3123	3014	15.96
3	A	3114	3005	9.69
4	A	3068	2961	16.33
5	A	3039	2933	25.88
6	A	2682	2588	7.02
7	A	1468	1417	2.65
8	A	1459	1408	9.61
9	A	1451	1400	1.31
10	A	1388	1340	2.61
11	A	1288	1243	20.78
12	A	1264	1220	4.64
13	A	1111	1072	5.59
14	A	1066	1028	1.08
15	A	991	956	7.52
16	A	866	835	6.75
17	A	734	708	2.27
18	A	663	639	3.83
19	A	327	316	1.86
20	A	266	256	2.87
21	A	218	211	16.51

Unscaled Zero Point Vibrational Energy (zpe) 16364.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15791.9 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 B3PW91/cc-pVDZ

A	B	C
0.96309	0.17371	0.15971

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.645	-0.349	-0.054
C2	0.501	0.640	0.092
S3	-1.169	-0.100	-0.082
H4	2.615	0.172	0.009
H5	1.622	-1.107	0.746
H6	1.595	-0.876	-1.019
H7	0.551	1.181	1.050
H8	0.533	1.400	-0.705
H9	-1.091	-0.919	0.998

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5199	2.8251	1.1032	1.1018	1.1004	2.1806	2.1728	2.9863
C2	1.5199		1.8343	2.1674	2.1766	2.1744	1.1010	1.1017	2.4051
S3	2.8251	1.8343		3.7949	3.0801	3.0193	2.4246	2.3524	1.3571
H4	1.1032	2.1674	3.7949		1.7798	1.7874	2.5223	2.5204	3.9885
H5	1.1018	2.1766	3.0801	1.7798		1.7796	2.5443	3.0946	2.7315
H6	1.1004	2.1744	3.0193	1.7874	1.7796		3.0977	2.5305	3.3589
H7	2.1806	1.1010	2.4246	2.5223	2.5443	3.0977		1.7687	2.6660
H8	2.1728	1.1017	2.3524	2.5204	3.0946	2.5305	1.7687		3.3036
H9	2.9863	2.4051	1.3571	3.9885	2.7315	3.3589	2.6660	3.3036

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.437	C1	C2	H7	111.618
C1	C2	H8	110.946	C2	C1	H4	110.429
C2	C1	H5	111.248	C2	C1	H6	111.153
C2	S3	H9	96.666	S3	C2	H7	108.800
S3	C2	H8	103.669	H4	C1	H5	107.642
H4	C1	H6	108.413	H5	C1	H6	107.824
H7	C2	H8	106.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.201
3	S	-0.127
4	H	0.047
5	H	0.047
6	H	0.058
7	H	0.077
8	H	0.083
9	H	0.087

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

	x	y	z	Total
	1.478	0.072	0.761	1.664
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.676	1.308	-0.803
y	1.308	-26.798	-1.627
z	-0.803	-1.627	-26.558

Traceless
	x	y	z
x	-1.998	1.308	-0.803
y	1.308	0.818	-1.627
z	-0.803	-1.627	1.179

Polar
3z²-r²	2.359
x²-y²	-1.877
xy	1.308
xz	-0.803
yz	-1.627

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

	x	y	z
x	7.072	0.499	0.036
y	0.499	5.285	-0.440
z	0.036	-0.440	5.075

<r²> (average value of r²) Å²

<r²>	84.405
(<r²>)^1/2	9.187

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)