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 mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-478.017965
Energy at 298.15K	-478.024178
HF Energy	-478.017965
Nuclear repulsion energy	107.153724

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3021	16.54
2	A'	3084	2955	22.52
3	A'	3065	2937	19.96
4	A'	2708	2595	6.54
5	A'	1482	1420	2.63
6	A'	1471	1410	1.59
7	A'	1398	1340	3.70
8	A'	1289	1235	35.98
9	A'	1120	1073	1.43
10	A'	1012	969	4.41
11	A'	863	827	1.23
12	A'	689	660	1.33
13	A'	302	289	2.42
14	A"	3162	3030	24.48
15	A"	3136	3005	0.94
16	A"	1469	1408	8.58
17	A"	1262	1209	0.94
18	A"	1037	994	0.18
19	A"	791	758	4.43
20	A"	257	247	0.67
21	A"	158	151	19.26

Unscaled Zero Point Vibrational Energy (zpe) 16452.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15766.1 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 mPW1PW91/cc-pVDZ

A	B	C
0.95512	0.18119	0.16164

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.697	0.000
C2	0.000	0.829	0.000
S3	-0.754	-0.842	0.000
H4	1.981	1.692	0.000
H5	1.865	0.156	0.890
H6	1.865	0.156	-0.890
H7	-0.341	1.374	0.891
H8	-0.341	1.374	-0.891
H9	-2.046	-0.438	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5185	2.7396	1.0997	1.0996	1.0996	2.1656	2.1656	3.7349
C2	1.5185		1.8333	2.1605	2.1737	2.1737	1.0991	1.0991	2.4063
S3	2.7396	1.8333		3.7281	2.9406	2.9406	2.4242	2.4242	1.3536
H4	1.0997	2.1605	3.7281		1.7793	1.7793	2.5071	2.5071	4.5550
H5	1.0996	2.1737	2.9406	1.7793		1.7797	2.5206	3.0865	4.0546
H6	1.0996	2.1737	2.9406	1.7793	1.7797		3.0865	2.5206	4.0546
H7	2.1656	1.0991	2.4242	2.5071	2.5206	3.0865		1.7828	2.6428
H8	2.1656	1.0991	2.4242	2.5071	3.0865	2.5206	1.7828		2.6428
H9	3.7349	2.4063	1.3536	4.5550	4.0546	4.0546	2.6428	2.6428

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.284	C1	C2	H7	110.629
C1	C2	H8	110.629	C2	C1	H4	110.186
C2	C1	H5	111.244	C2	C1	H6	111.244
C2	S3	H9	96.909	S3	C2	H7	108.938
S3	C2	H8	108.938	H4	C1	H5	108.002
H4	C1	H6	108.002	H5	C1	H6	108.037
H7	C2	H8	108.385

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.092
2	C	-0.197
3	S	-0.127
4	H	0.053
5	H	0.060
6	H	0.060
7	H	0.077
8	H	0.077
9	H	0.089

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

	x	y	z	Total
	-0.050	1.640	0.000	1.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.409	-0.167	0.000
y	-0.167	-27.901	0.000
z	0.000	0.000	-28.531

Traceless
	x	y	z
x	3.807	-0.167	0.000
y	-0.167	-1.432	0.000
z	0.000	0.000	-2.376

Polar
3z²-r²	-4.751
x²-y²	3.493
xy	-0.167
xz	0.000
yz	0.000

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

	x	y	z
x	6.677	0.826	0.000
y	0.826	6.121	0.000
z	0.000	0.000	4.364

<r²> (average value of r²) Å²

<r²>	83.386
(<r²>)^1/2	9.132

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-478.020505
Energy at 298.15K	-478.026838
HF Energy	-478.020505
Nuclear repulsion energy	106.880427

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3033	21.04
2	A	3143	3012	16.16
3	A	3134	3003	8.70
4	A	3087	2958	16.08
5	A	3058	2930	24.80
6	A	2704	2592	6.28
7	A	1476	1415	2.73
8	A	1467	1406	9.82
9	A	1459	1398	1.36
10	A	1396	1338	2.84
11	A	1296	1242	20.62
12	A	1271	1218	4.41
13	A	1119	1072	5.66
14	A	1074	1029	1.20
15	A	998	957	7.20
16	A	871	834	6.89
17	A	738	707	2.26
18	A	672	644	3.75
19	A	330	316	1.93
20	A	268	257	2.89
21	A	221	212	16.75

Unscaled Zero Point Vibrational Energy (zpe) 16473.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15786.2 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 mPW1PW91/cc-pVDZ

A	B	C
0.96548	0.17473	0.16056

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.349	-0.054
C2	0.499	0.640	0.092
S3	-1.165	-0.100	-0.081
H4	2.610	0.171	0.009
H5	1.615	-1.106	0.744
H6	1.589	-0.874	-1.018
H7	0.550	1.179	1.048
H8	0.532	1.399	-0.704
H9	-1.085	-0.921	0.992

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5174	2.8171	1.1014	1.1002	1.0988	2.1770	2.1693	2.9754
C2	1.5174		1.8289	2.1642	2.1727	2.1704	1.0994	1.1001	2.3993
S3	2.8171	1.8289		3.7858	3.0704	3.0105	2.4196	2.3476	1.3546
H4	1.1014	2.1642	3.7858		1.7773	1.7850	2.5180	2.5169	3.9766
H5	1.1002	2.1727	3.0704	1.7773		1.7769	2.5402	3.0894	2.7185
H6	1.0988	2.1704	3.0105	1.7850	1.7769		3.0924	2.5258	3.3460
H7	2.1770	1.0994	2.4196	2.5180	2.5402	3.0924		1.7659	2.6629
H8	2.1693	1.1001	2.3476	2.5169	3.0894	2.5258	1.7659		3.2976
H9	2.9754	2.3993	1.3546	3.9766	2.7185	3.3460	2.6629	3.2976

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.353	C1	C2	H7	111.600
C1	C2	H8	110.938	C2	C1	H4	110.462
C2	C1	H5	111.208	C2	C1	H6	111.106
C2	S3	H9	96.681	S3	C2	H7	108.869
S3	C2	H8	103.740	H4	C1	H5	107.668
H4	C1	H6	108.452	H5	C1	H6	107.817
H7	C2	H8	106.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.205
3	S	-0.126
4	H	0.048
5	H	0.048
6	H	0.059
7	H	0.078
8	H	0.084
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
	1.481	0.068	0.763	1.668
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.698	1.316	-0.800
y	1.316	-26.783	-1.635
z	-0.800	-1.635	-26.570

Traceless
	x	y	z
x	-2.021	1.316	-0.800
y	1.316	0.851	-1.635
z	-0.800	-1.635	1.170

Polar
3z²-r²	2.340
x²-y²	-1.915
xy	1.316
xz	-0.800
yz	-1.635

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

	x	y	z
x	7.012	0.494	0.038
y	0.494	5.258	-0.435
z	0.038	-0.435	5.037

<r²> (average value of r²) Å²

<r²>	84.058
(<r²>)^1/2	9.168

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)