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 HF/6-31G

	hartrees
Energy at 0K	-476.667598
Energy at 298.15K	-476.673950
HF Energy	-476.667598
Nuclear repulsion energy	105.954453

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	2954	48.78
2	A'	3257	2940	4.74
3	A'	3198	2888	28.18
4	A'	2682	2422	51.79
5	A'	1659	1498	4.48
6	A'	1648	1488	5.36
7	A'	1587	1432	6.16
8	A'	1450	1310	59.40
9	A'	1215	1097	3.48
10	A'	1079	974	7.30
11	A'	907	819	7.56
12	A'	667	602	8.15
13	A'	326	294	5.00
14	A"	3326	3003	24.69
15	A"	3279	2961	13.25
16	A"	1651	1491	9.63
17	A"	1405	1268	0.48
18	A"	1163	1050	0.01
19	A"	876	791	4.67
20	A"	256	231	1.29
21	A"	174	157	32.40

Unscaled Zero Point Vibrational Energy (zpe) 17538.1 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 15835.1 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 HF/6-31G

A	B	C
0.95392	0.17424	0.15580

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.748	0.000
C2	0.000	0.859	0.000
S3	-0.752	-0.877	0.000
H4	1.960	1.738	0.000
H5	1.872	0.221	0.877
H6	1.872	0.221	-0.877
H7	-0.355	1.373	0.880
H8	-0.355	1.373	-0.880
H9	-2.062	-0.532	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5220	2.7920	1.0844	1.0826	1.0826	2.1614	2.1614	3.8021
C2	1.5220		1.8928	2.1476	2.1637	2.1637	1.0787	1.0787	2.4879
S3	2.7920	1.8928		3.7677	2.9773	2.9773	2.4488	2.4488	1.3548
H4	1.0844	2.1476	3.7677		1.7544	1.7544	2.5027	2.5027	4.6184
H5	1.0826	2.1637	2.9773	1.7544		1.7542	2.5072	3.0614	4.1009
H6	1.0826	2.1637	2.9773	1.7544	1.7542		3.0614	2.5072	4.1009
H7	2.1614	1.0787	2.4488	2.5027	2.5072	3.0614		1.7594	2.7054
H8	2.1614	1.0787	2.4488	2.5027	3.0614	2.5072	1.7594		2.7054
H9	3.8021	2.4879	1.3548	4.6184	4.1009	4.1009	2.7054	2.7054

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.212	C1	C2	H7	111.282
C1	C2	H8	111.282	C2	C1	H4	109.830
C2	C1	H5	111.228	C2	C1	H6	111.228
C2	S3	H9	98.652	S3	C2	H7	107.829
S3	C2	H8	107.829	H4	C1	H5	108.111
H4	C1	H6	108.111	H5	C1	H6	108.224
H7	C2	H8	109.283

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.455
2	C	-0.527
3	S	0.023
4	H	0.168
5	H	0.178
6	H	0.178
7	H	0.198
8	H	0.198
9	H	0.038

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

	x	y	z	Total
	-0.107	2.270	0.000	2.272
CHELPG	-0.137	2.202	0.000	2.206
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.944	-0.150	0.000
y	-0.150	-29.569	0.000
z	0.000	0.000	-29.420

Traceless
	x	y	z
x	4.551	-0.150	0.000
y	-0.150	-2.387	0.000
z	0.000	0.000	-2.164

Polar
3z²-r²	-4.328
x²-y²	4.626
xy	-0.150
xz	0.000
yz	0.000

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

	x	y	z
x	6.255	1.022	0.000
y	1.022	5.996	0.000
z	0.000	0.000	4.079

<r²> (average value of r²) Å²

<r²>	86.073
(<r²>)^1/2	9.278

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-476.668042
Energy at 298.15K	-476.674456
HF Energy	-476.668042
Nuclear repulsion energy	105.723388

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3325	3002	18.84
2	A	3279	2961	19.89
3	A	3265	2948	42.61
4	A	3251	2935	6.77
5	A	3190	2881	30.70
6	A	2677	2417	45.99
7	A	1655	1495	4.41
8	A	1649	1489	11.29
9	A	1639	1480	4.77
10	A	1585	1431	5.60
11	A	1448	1307	31.75
12	A	1410	1273	2.08
13	A	1227	1108	14.85
14	A	1178	1063	1.20
15	A	1073	969	9.12
16	A	937	846	15.15
17	A	803	725	2.48
18	A	663	599	13.76
19	A	349	315	1.79
20	A	262	236	1.86
21	A	203	183	32.97

Unscaled Zero Point Vibrational Energy (zpe) 17533.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 15831.0 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 HF/6-31G

A	B	C
0.95445	0.16908	0.15523

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.659	-0.363	-0.053
C2	0.537	0.654	0.092
S3	-1.189	-0.095	-0.081
H4	2.621	0.134	0.014
H5	1.618	-1.113	0.729
H6	1.604	-0.871	-1.007
H7	0.579	1.166	1.041
H8	0.573	1.395	-0.692
H9	-1.146	-0.932	0.984

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5210	2.8606	1.0854	1.0838	1.0821	2.1683	2.1631	3.0438
C2	1.5210		1.8900	2.1491	2.1664	2.1611	1.0791	1.0794	2.4787
S3	2.8606	1.8900		3.8184	3.0936	3.0427	2.4447	2.3868	1.3555
H4	1.0854	2.1491	3.8184		1.7526	1.7574	2.5079	2.5070	4.0332
H5	1.0838	2.1664	3.0936	1.7526		1.7529	2.5233	3.0657	2.7812
H6	1.0821	2.1611	3.0427	1.7574	1.7529		3.0648	2.5089	3.3953
H7	2.1683	1.0791	2.4447	2.5079	2.5233	3.0648		1.7485	2.7164
H8	2.1631	1.0794	2.3868	2.5070	3.0657	2.5089	1.7485		3.3431
H9	3.0438	2.4787	1.3555	4.0332	2.7812	3.3953	2.7164	3.3431

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.554	C1	C2	H7	111.885
C1	C2	H8	111.440	C2	C1	H4	109.961
C2	C1	H5	111.442	C2	C1	H6	111.116
C2	S3	H9	98.243	S3	C2	H7	107.696
S3	C2	H8	103.598	H4	C1	H5	107.789
H4	C1	H6	108.350	H5	C1	H6	108.063
H7	C2	H8	108.205

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.442
2	C	-0.536
3	S	0.025
4	H	0.165
5	H	0.160
6	H	0.180
7	H	0.201
8	H	0.207
9	H	0.039

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

	x	y	z	Total
	2.100	0.058	1.056	2.351
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.312	1.510	-1.358
y	1.510	-27.536	-1.596
z	-1.358	-1.596	-27.627

Traceless
	x	y	z
x	-2.731	1.510	-1.358
y	1.510	1.434	-1.596
z	-1.358	-1.596	1.297

Polar
3z²-r²	2.594
x²-y²	-2.776
xy	1.510
xz	-1.358
yz	-1.596

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

	x	y	z
x	6.667	0.743	0.022
y	0.743	4.890	-0.530
z	0.022	-0.530	4.750

<r²> (average value of r²) Å²

<r²>	86.639
(<r²>)^1/2	9.308

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/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: HF/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)