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 B3PW91/3-21G*

	hartrees
Energy at 0K	-475.653793
Energy at 298.15K	-475.660005
HF Energy	-475.653793
Nuclear repulsion energy	106.902925

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3010	17.37
2	A'	3080	2955	17.80
3	A'	3063	2938	14.25
4	A'	2694	2585	16.21
5	A'	1564	1500	6.09
6	A'	1537	1475	6.42
7	A'	1461	1402	11.73
8	A'	1338	1283	29.61
9	A'	1133	1087	3.74
10	A'	1005	964	6.32
11	A'	877	841	1.96
12	A'	674	646	0.99
13	A'	312	300	2.97
14	A"	3151	3024	23.24
15	A"	3124	2997	0.06
16	A"	1556	1493	12.19
17	A"	1312	1259	1.23
18	A"	1082	1038	0.02
19	A"	819	786	8.32
20	A"	253	242	0.64
21	A"	145	139	23.84

Unscaled Zero Point Vibrational Energy (zpe) 16658.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15982.2 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 B3PW91/3-21G*

A	B	C
0.94205	0.18051	0.16072

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.530	0.679	0.000
C2	0.000	0.836	0.000
S3	-0.763	-0.836	0.000
H4	2.005	1.667	0.000
H5	1.862	0.133	0.890
H6	1.862	0.133	-0.890
H7	-0.322	1.384	0.892
H8	-0.322	1.384	-0.892
H9	-2.047	-0.424	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5376	2.7483	1.0961	1.0956	1.0956	2.1726	2.1726	3.7429
C2	1.5376		1.8382	2.1699	2.1803	2.1803	1.0947	1.0947	2.4041
S3	2.7483	1.8382		3.7318	2.9368	2.9368	2.4321	2.4321	1.3479
H4	1.0961	2.1699	3.7318		1.7788	1.7788	2.5079	2.5079	4.5595
H5	1.0956	2.1803	2.9368	1.7788		1.7796	2.5169	3.0835	4.0478
H6	1.0956	2.1803	2.9368	1.7788	1.7796		3.0835	2.5169	4.0478
H7	2.1726	1.0947	2.4321	2.5079	2.5169	3.0835		1.7834	2.6529
H8	2.1726	1.0947	2.4321	2.5079	3.0835	2.5169	1.7834		2.6529
H9	3.7429	2.4041	1.3479	4.5595	4.0478	4.0478	2.6529	2.6529

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.674	C1	C2	H7	110.116
C1	C2	H8	110.116	C2	C1	H4	109.820
C2	C1	H5	110.668	C2	C1	H6	110.668
C2	S3	H9	96.766	S3	C2	H7	109.415
S3	C2	H8	109.415	H4	C1	H5	108.505
H4	C1	H6	108.505	H5	C1	H6	108.614
H7	C2	H8	109.088

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.638
2	C	-0.599
3	S	-0.073
4	H	0.225
5	H	0.232
6	H	0.232
7	H	0.245
8	H	0.245
9	H	0.132

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

	x	y	z	Total
	-0.035	1.792	0.000	1.793
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.351	-0.196	0.000
y	-0.196	-28.211	0.000
z	0.000	0.000	-28.845

Traceless
	x	y	z
x	4.177	-0.196	0.000
y	-0.196	-1.613	0.000
z	0.000	0.000	-2.564

Polar
3z²-r²	-5.128
x²-y²	3.859
xy	-0.196
xz	0.000
yz	0.000

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

	x	y	z
x	6.012	0.756	0.000
y	0.756	5.561	0.000
z	0.000	0.000	4.058

<r²> (average value of r²) Å²

<r²>	83.800
(<r²>)^1/2	9.154

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-475.654769
Energy at 298.15K	-475.661162
HF Energy	-475.654769
Nuclear repulsion energy	106.704083

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3024	20.04
2	A	3129	3002	11.91
3	A	3118	2992	11.86
4	A	3081	2956	11.06
5	A	3054	2930	18.99
6	A	2700	2590	13.82
7	A	1559	1496	5.06
8	A	1553	1490	13.90
9	A	1531	1469	6.69
10	A	1459	1400	9.43
11	A	1341	1287	10.04
12	A	1320	1267	6.57
13	A	1154	1107	10.94
14	A	1088	1044	2.46
15	A	990	950	7.41
16	A	911	874	12.73
17	A	761	730	3.91
18	A	661	634	3.89
19	A	339	325	1.76
20	A	271	260	9.57
21	A	240	231	15.18

Unscaled Zero Point Vibrational Energy (zpe) 16706.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16028.2 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 B3PW91/3-21G*

A	B	C
0.94749	0.17490	0.16012

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.357	-0.053
C2	0.497	0.655	0.090
S3	-1.166	-0.102	-0.080
H4	2.610	0.155	0.005
H5	1.600	-1.105	0.748
H6	1.573	-0.877	-1.014
H7	0.558	1.188	1.045
H8	0.546	1.402	-0.711
H9	-1.057	-0.925	0.982

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5344	2.8192	1.0977	1.0963	1.0948	2.1835	2.1739	2.9453
C2	1.5344		1.8354	2.1732	2.1787	2.1739	1.0950	1.0960	2.3890
S3	2.8192	1.8354		3.7862	3.0568	2.9961	2.4291	2.3647	1.3480
H4	1.0977	2.1732	3.7862		1.7771	1.7837	2.5221	2.5155	3.9458
H5	1.0963	2.1787	3.0568	1.7771		1.7765	2.5362	3.0856	2.6737
H6	1.0948	2.1739	2.9961	1.7837	1.7765		3.0881	2.5184	3.3020
H7	2.1835	1.0950	2.4291	2.5221	2.5362	3.0881		1.7684	2.6599
H8	2.1739	1.0960	2.3647	2.5155	3.0856	2.5184	1.7684		3.2938
H9	2.9453	2.3890	1.3480	3.9458	2.6737	3.3020	2.6599	3.2938

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.261	C1	C2	H7	111.181
C1	C2	H8	110.355	C2	C1	H4	110.207
C2	C1	H5	110.718	C2	C1	H6	110.429
C2	S3	H9	96.050	S3	C2	H7	109.366
S3	C2	H8	104.713	H4	C1	H5	108.188
H4	C1	H6	108.892	H5	C1	H6	108.342
H7	C2	H8	107.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.622
2	C	-0.608
3	S	-0.070
4	H	0.219
5	H	0.215
6	H	0.233
7	H	0.247
8	H	0.252
9	H	0.134

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

	x	y	z	Total
	1.646	0.049	0.833	1.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.048	1.344	-0.886
y	1.344	-26.861	-1.680
z	-0.886	-1.680	-26.847

Traceless
	x	y	z
x	-2.194	1.344	-0.886
y	1.344	1.086	-1.680
z	-0.886	-1.680	1.108

Polar
3z²-r²	2.215
x²-y²	-2.187
xy	1.344
xz	-0.886
yz	-1.680

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

	x	y	z
x	6.319	0.490	0.062
y	0.490	4.760	-0.426
z	0.062	-0.426	4.634

<r²> (average value of r²) Å²

<r²>	84.280
(<r²>)^1/2	9.180

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)