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-pCVTZ

	hartrees
Energy at 0K	-478.009580
Energy at 298.15K
HF Energy	-478.009580
Nuclear repulsion energy	107.630602

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-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3111	21.24
2	A'	3058	3058	20.53
3	A'	3038	3038	19.15
4	A'	2692	2692	3.86
5	A'	1497	1497	2.83
6	A'	1484	1484	2.92
7	A'	1406	1406	4.42
8	A'	1292	1292	28.13
9	A'	1112	1112	1.51
10	A'	998	998	3.91
11	A'	861	861	0.84
12	A'	682	682	0.95
13	A'	298	298	2.05
14	A"	3123	3123	25.42
15	A"	3098	3098	0.06
16	A"	1486	1486	9.34
17	A"	1264	1264	0.54
18	A"	1041	1041	0.31
19	A"	788	788	3.83
20	A"	248	248	1.03
21	A"	179	179	15.04

Unscaled Zero Point Vibrational Energy (zpe) 16376.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16376.9 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-pCVTZ

A	B	C
0.96069	0.18277	0.16291

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

Geometric Data calculated at B3PW91/cc-pCVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.686	0.000
C2	0.000	0.828	0.000
S3	-0.754	-0.834	0.000
H4	1.983	1.671	0.000
H5	1.858	0.146	0.883
H6	1.858	0.146	-0.883
H7	-0.334	1.370	0.885
H8	-0.334	1.370	-0.885
H9	-2.038	-0.438	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5193	2.7291	1.0914	1.0912	1.0912	2.1588	2.1588	3.7237
C2	1.5193		1.8250	2.1544	2.1671	2.1671	1.0900	1.0900	2.3988
S3	2.7291	1.8250		3.7100	2.9262	2.9262	2.4115	2.4115	1.3429
H4	1.0914	2.1544	3.7100		1.7666	1.7666	2.4981	2.4981	4.5397
H5	1.0912	2.1671	2.9262	1.7666		1.7665	2.5101	3.0704	4.0365
H6	1.0912	2.1671	2.9262	1.7666	1.7665		3.0704	2.5101	4.0365
H7	2.1588	1.0900	2.4115	2.4981	2.5101	3.0704		1.7698	2.6369
H8	2.1588	1.0900	2.4115	2.4981	3.0704	2.5101	1.7698		2.6369
H9	3.7237	2.3988	1.3429	4.5397	4.0365	4.0365	2.6369	2.6369

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.040	C1	C2	H7	110.579
C1	C2	H8	110.579	C2	C1	H4	110.144
C2	C1	H5	111.174	C2	C1	H6	111.174
C2	S3	H9	97.268	S3	C2	H7	109.025
S3	C2	H8	109.025	H4	C1	H5	108.072
H4	C1	H6	108.072	H5	C1	H6	108.087
H7	C2	H8	108.561

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.299
2	C	-0.187
3	S	-0.186
4	H	0.103
5	H	0.112
6	H	0.112
7	H	0.120
8	H	0.120
9	H	0.106

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

	x	y	z	Total
	0.064	1.649	0.000	1.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.833	-0.243	0.000
y	-0.243	-28.002	0.000
z	0.000	0.000	-28.704

Traceless
	x	y	z
x	3.519	-0.243	0.000
y	-0.243	-1.233	0.000
z	0.000	0.000	-2.286

Polar
3z²-r²	-4.572
x²-y²	3.168
xy	-0.243
xz	0.000
yz	0.000

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

	x	y	z
x	7.328	0.906	0.000
y	0.906	6.885	0.000
z	0.000	0.000	5.286

<r²> (average value of r²) Å²

<r²>	82.978
(<r²>)^1/2	9.109

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pCVTZ

	hartrees
Energy at 0K	-478.010413
Energy at 298.15K
HF Energy	-478.010413
Nuclear repulsion energy	107.315971

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-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3125	24.55
2	A	3103	3103	14.96
3	A	3095	3095	13.43
4	A	3059	3059	12.42
5	A	3031	3031	25.61
6	A	2688	2688	3.72
7	A	1492	1492	3.04
8	A	1483	1483	10.09
9	A	1471	1471	1.84
10	A	1405	1405	4.31
11	A	1301	1301	16.72
12	A	1277	1277	3.59
13	A	1119	1119	6.12
14	A	1066	1066	0.27
15	A	989	989	6.96
16	A	873	873	6.00
17	A	734	734	2.01
18	A	665	665	2.75
19	A	325	325	1.48
20	A	255	255	2.05
21	A	210	210	13.33

Unscaled Zero Point Vibrational Energy (zpe) 16382.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16382.7 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-pCVTZ

A	B	C
0.97435	0.17579	0.16149

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

Geometric Data calculated at B3PW91/cc-pCVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.638	-0.348	-0.052
C2	0.494	0.639	0.091
S3	-1.161	-0.100	-0.081
H4	2.599	0.169	0.014
H5	1.609	-1.101	0.737
H6	1.591	-0.866	-1.010
H7	0.545	1.174	1.039
H8	0.529	1.391	-0.700
H9	-1.086	-0.915	0.985

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5175	2.8107	1.0933	1.0914	1.0903	2.1688	2.1611	2.9699
C2	1.5175		1.8212	2.1583	2.1650	2.1634	1.0903	1.0915	2.3898
S3	2.8107	1.8212		3.7716	3.0570	3.0041	2.4062	2.3374	1.3434
H4	1.0933	2.1583	3.7716		1.7651	1.7715	2.5066	2.5074	3.9624
H5	1.0914	2.1650	3.0570	1.7651		1.7634	2.5296	3.0720	2.7131
H6	1.0903	2.1634	3.0041	1.7715	1.7634		3.0754	2.5129	3.3391
H7	2.1688	1.0903	2.4062	2.5066	2.5296	3.0754		1.7529	2.6506
H8	2.1611	1.0915	2.3374	2.5074	3.0720	2.5129	1.7529		3.2805
H9	2.9699	2.3898	1.3434	3.9624	2.7131	3.3391	2.6506	3.2805

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.361	C1	C2	H7	111.492
C1	C2	H8	110.798	C2	C1	H4	110.467
C2	C1	H5	111.109	C2	C1	H6	111.053
C2	S3	H9	96.919	S3	C2	H7	108.864
S3	C2	H8	103.900	H4	C1	H5	107.793
H4	C1	H6	108.445	H5	C1	H6	107.853
H7	C2	H8	106.921

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.290
2	C	-0.193
3	S	-0.184
4	H	0.100
5	H	0.103
6	H	0.116
7	H	0.125
8	H	0.119
9	H	0.105

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

	x	y	z	Total
	1.511	0.146	0.684	1.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.908	1.282	-0.690
y	1.282	-27.004	-1.629
z	-0.690	-1.629	-26.739

Traceless
	x	y	z
x	-2.037	1.282	-0.690
y	1.282	0.819	-1.629
z	-0.690	-1.629	1.217

Polar
3z²-r²	2.435
x²-y²	-1.904
xy	1.282
xz	-0.690
yz	-1.629

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

	x	y	z
x	7.929	0.368	0.018
y	0.368	6.025	-0.242
z	0.018	-0.242	5.716

<r²> (average value of r²) Å²

<r²>	83.739
(<r²>)^1/2	9.151

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3PW91/cc-pCVTZ

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-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)