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 B3PW91/6-31G*

	hartrees
Energy at 0K	-477.934755
Energy at 298.15K	-477.940971
HF Energy	-477.934755
Nuclear repulsion energy	107.132400

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3006	22.15
2	A'	3084	2950	24.05
3	A'	3065	2932	19.77
4	A'	2704	2587	24.36
5	A'	1530	1463	2.90
6	A'	1514	1449	3.45
7	A'	1438	1376	5.24
8	A'	1324	1267	42.96
9	A'	1129	1080	2.33
10	A'	1012	969	3.98
11	A'	871	834	2.69
12	A'	684	655	1.36
13	A'	302	289	2.83
14	A"	3155	3018	29.99
15	A"	3130	2995	0.47
16	A"	1520	1454	9.00
17	A"	1285	1229	0.74
18	A"	1063	1017	0.34
19	A"	800	765	5.18
20	A"	260	249	0.83
21	A"	163	156	22.59

Unscaled Zero Point Vibrational Energy (zpe) 16587.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15869.3 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 B3PW91/6-31G*

A	B	C
0.95577	0.18072	0.16121

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.696	0.000
C2	0.000	0.831	0.000
S3	-0.756	-0.842	0.000
H4	1.981	1.688	0.000
H5	1.868	0.158	0.887
H6	1.868	0.158	-0.887
H7	-0.335	1.376	0.888
H8	-0.335	1.376	-0.888
H9	-2.043	-0.440	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5226	2.7443	1.0957	1.0951	1.0951	2.1632	2.1632	3.7368
C2	1.5226		1.8357	2.1587	2.1743	2.1743	1.0944	1.0944	2.4064
S3	2.7443	1.8357		3.7276	2.9446	2.9446	2.4259	2.4259	1.3481
H4	1.0957	2.1587	3.7276		1.7725	1.7725	2.5000	2.5000	4.5526
H5	1.0951	2.1743	2.9446	1.7725		1.7738	2.5170	3.0798	4.0545
H6	1.0951	2.1743	2.9446	1.7725	1.7738		3.0798	2.5170	4.0545
H7	2.1632	1.0944	2.4259	2.5000	2.5170	3.0798		1.7756	2.6468
H8	2.1632	1.0944	2.4259	2.5000	3.0798	2.5170	1.7756		2.6468
H9	3.7368	2.4064	1.3481	4.5526	4.0545	4.0545	2.6468	2.6468

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.245	C1	C2	H7	110.430
C1	C2	H8	110.430	C2	C1	H4	109.997
C2	C1	H5	111.269	C2	C1	H6	111.269
C2	S3	H9	96.999	S3	C2	H7	109.137
S3	C2	H8	109.137	H4	C1	H5	108.008
H4	C1	H6	108.008	H5	C1	H6	108.168
H7	C2	H8	108.434

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.521
2	C	-0.456
3	S	-0.089
4	H	0.181
5	H	0.190
6	H	0.190
7	H	0.201
8	H	0.201
9	H	0.103

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

	x	y	z	Total
	-0.052	1.830	0.000	1.831
CHELPG
AIM
ESP	-0.020	1.846	0.000	1.846

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.283	-0.208	0.000
y	-0.208	-28.080	0.000
z	0.000	0.000	-28.705

Traceless
	x	y	z
x	4.110	-0.208	0.000
y	-0.208	-1.587	0.000
z	0.000	0.000	-2.523

Polar
3z²-r²	-5.046
x²-y²	3.798
xy	-0.208
xz	0.000
yz	0.000

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

	x	y	z
x	6.246	0.803	0.000
y	0.803	5.881	0.000
z	0.000	0.000	4.482

<r²> (average value of r²) Å²

<r²>	83.548
(<r²>)^1/2	9.140

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-477.935663
Energy at 298.15K	-477.942004
HF Energy	-477.935663
Nuclear repulsion energy	106.856737

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3020	26.93
2	A	3135	2999	12.82
3	A	3125	2990	17.15
4	A	3086	2952	15.83
5	A	3056	2924	25.43
6	A	2704	2587	21.76
7	A	1524	1458	3.27
8	A	1517	1451	10.16
9	A	1503	1438	1.98
10	A	1435	1373	3.99
11	A	1329	1271	21.04
12	A	1295	1239	4.57
13	A	1139	1090	12.21
14	A	1082	1035	0.26
15	A	1002	959	7.70
16	A	884	846	9.73
17	A	747	714	2.41
18	A	669	640	4.10
19	A	329	315	2.68
20	A	269	257	3.82
21	A	232	222	18.90

Unscaled Zero Point Vibrational Energy (zpe) 16609.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15890.5 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 B3PW91/6-31G*

A	B	C
0.96503	0.17445	0.16008

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.642	-0.350	-0.054
C2	0.499	0.643	0.092
S3	-1.168	-0.099	-0.079
H4	2.607	0.168	0.014
H5	1.614	-1.107	0.738
H6	1.594	-0.868	-1.017
H7	0.555	1.179	1.045
H8	0.538	1.397	-0.702
H9	-1.070	-0.944	0.967

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5217	2.8216	1.0973	1.0959	1.0943	2.1744	2.1661	2.9582
C2	1.5217		1.8323	2.1629	2.1737	2.1705	1.0947	1.0951	2.3967
S3	2.8216	1.8323		3.7858	3.0698	3.0164	2.4219	2.3523	1.3488
H4	1.0973	2.1629	3.7858		1.7708	1.7782	2.5092	2.5113	3.9578
H5	1.0959	2.1737	3.0698	1.7708		1.7712	2.5384	3.0824	2.6985
H6	1.0943	2.1705	3.0164	1.7782	1.7712		3.0853	2.5186	3.3227
H7	2.1744	1.0947	2.4219	2.5092	2.5384	3.0853		1.7598	2.6744
H8	2.1661	1.0951	2.3523	2.5113	3.0824	2.5186	1.7598		3.2936
H9	2.9582	2.3967	1.3488	3.9578	2.6985	3.3227	2.6744	3.2936

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.228	C1	C2	H7	111.363
C1	C2	H8	110.682	C2	C1	H4	110.296
C2	C1	H5	111.241	C2	C1	H6	111.082
C2	S3	H9	96.596	S3	C2	H7	109.055
S3	C2	H8	104.087	H4	C1	H5	107.697
H4	C1	H6	108.463	H5	C1	H6	107.941
H7	C2	H8	106.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.499
2	C	-0.470
3	S	-0.086
4	H	0.175
5	H	0.173
6	H	0.191
7	H	0.204
8	H	0.207
9	H	0.104

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

	x	y	z	Total
	1.671	0.058	0.826	1.865
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.946	1.398	-0.870
y	1.398	-26.704	-1.722
z	-0.870	-1.722	-26.730

Traceless
	x	y	z
x	-2.229	1.398	-0.870
y	1.398	1.135	-1.722
z	-0.870	-1.722	1.095

Polar
3z²-r²	2.189
x²-y²	-2.243
xy	1.398
xz	-0.870
yz	-1.722

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

	x	y	z
x	6.715	0.444	0.029
y	0.444	5.105	-0.331
z	0.029	-0.331	4.904

<r²> (average value of r²) Å²

<r²>	84.217
(<r²>)^1/2	9.177

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)