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 B97D3/6-311G*

	hartrees
Energy at 0K	-478.005709
Energy at 298.15K
HF Energy	-478.005709
Nuclear repulsion energy	106.610652

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 B97D3/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3052	37.65
2	A'	3000	3000	32.94
3	A'	2984	2984	29.31
4	A'	2574	2574	21.66
5	A'	1496	1496	2.78
6	A'	1476	1476	2.61
7	A'	1401	1401	4.43
8	A'	1292	1292	52.88
9	A'	1100	1100	1.92
10	A'	978	978	4.41
11	A'	848	848	1.73
12	A'	640	640	2.35
13	A'	300	300	2.57
14	A"	3067	3067	50.79
15	A"	3041	3041	0.13
16	A"	1486	1486	10.22
17	A"	1260	1260	1.64
18	A"	1040	1040	2.14
19	A"	786	786	6.77
20	A"	256	256	1.25
21	A"	177	177	21.02

Unscaled Zero Point Vibrational Energy (zpe) 16125.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16125.4 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 B97D3/6-311G*

A	B	C
0.94734	0.17877	0.15946

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.704	0.000
C2	0.000	0.838	0.000
S3	-0.758	-0.850	0.000
H4	1.986	1.698	0.000
H5	1.874	0.166	0.888
H6	1.874	0.166	-0.888
H7	-0.339	1.380	0.890
H8	-0.339	1.380	-0.890
H9	-2.051	-0.439	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5271	2.7591	1.0976	1.0967	1.0967	2.1701	2.1701	3.7506
C2	1.5271		1.8505	2.1646	2.1800	2.1800	1.0957	1.0957	2.4159
S3	2.7591	1.8505		3.7453	2.9583	2.9583	2.4372	2.4372	1.3563
H4	1.0976	2.1646	3.7453		1.7746	1.7746	2.5101	2.5101	4.5680
H5	1.0967	2.1800	2.9583	1.7746		1.7762	2.5242	3.0875	4.0695
H6	1.0967	2.1800	2.9583	1.7746	1.7762		3.0875	2.5242	4.0695
H7	2.1701	1.0957	2.4372	2.5101	2.5242	3.0875		1.7799	2.6514
H8	2.1701	1.0957	2.4372	2.5101	3.0875	2.5242	1.7799		2.6514
H9	3.7506	2.4159	1.3563	4.5680	4.0695	4.0695	2.6514	2.6514

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.170	C1	C2	H7	110.586
C1	C2	H8	110.586	C2	C1	H4	110.041
C2	C1	H5	111.313	C2	C1	H6	111.313
C2	S3	H9	96.553	S3	C2	H7	108.919
S3	C2	H8	108.919	H4	C1	H5	107.947
H4	C1	H6	107.947	H5	C1	H6	108.150
H7	C2	H8	108.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.618
2	C	-0.529
3	S	-0.124
4	H	0.214
5	H	0.222
6	H	0.222
7	H	0.234
8	H	0.234
9	H	0.146

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

	x	y	z	Total
	-0.032	1.826	0.000	1.826
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.958	-0.242	0.000
y	-0.242	-28.648	0.000
z	0.000	0.000	-29.463

Traceless
	x	y	z
x	4.097	-0.242	0.000
y	-0.242	-1.437	0.000
z	0.000	0.000	-2.660

Polar
3z²-r²	-5.320
x²-y²	3.690
xy	-0.242
xz	0.000
yz	0.000

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

	x	y	z
x	6.908	0.920	0.000
y	0.920	6.614	0.000
z	0.000	0.000	4.643

<r²> (average value of r²) Å²

<r²>	84.638
(<r²>)^1/2	9.200

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-478.006802
Energy at 298.15K
HF Energy	-478.006802
Nuclear repulsion energy	106.402228

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 B97D3/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3069	3069	46.75	11.82	0.74	0.85
2	A	3047	3047	16.91	101.58	0.72	0.84
3	A	3035	3035	32.00	119.11	0.69	0.81
4	A	3004	3004	20.60	128.35	0.13	0.23
5	A	2973	2973	40.13	167.92	0.07	0.12
6	A	2571	2571	19.81	125.58	0.35	0.52
7	A	1490	1490	3.57	8.37	0.75	0.86
8	A	1482	1482	10.89	11.43	0.74	0.85
9	A	1467	1467	1.42	15.65	0.73	0.85
10	A	1397	1397	3.59	2.80	0.73	0.85
11	A	1296	1296	23.76	2.55	0.69	0.82
12	A	1270	1270	6.80	5.66	0.75	0.86
13	A	1114	1114	12.54	6.79	0.73	0.85
14	A	1054	1054	0.40	4.12	0.44	0.61
15	A	965	965	8.94	5.72	0.75	0.86
16	A	868	868	7.64	2.90	0.63	0.77
17	A	733	733	2.99	2.53	0.37	0.54
18	A	625	625	5.44	14.75	0.28	0.44
19	A	325	325	1.51	0.96	0.65	0.79
20	A	267	267	1.41	0.63	0.59	0.74
21	A	204	204	19.22	8.09	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 16126.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16126.7 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 B97D3/6-311G*

A	B	C
0.95589	0.17293	0.15871

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.648	-0.353	-0.054
C2	0.505	0.648	0.091
S3	-1.173	-0.100	-0.081
H4	2.618	0.160	0.010
H5	1.617	-1.109	0.741
H6	1.595	-0.875	-1.016
H7	0.557	1.184	1.046
H8	0.541	1.401	-0.704
H9	-1.072	-0.929	0.988

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5260	2.8329	1.0994	1.0975	1.0958	2.1817	2.1738	2.9696
C2	1.5260		1.8457	2.1700	2.1781	2.1752	1.0959	1.0964	2.4041
S3	2.8329	1.8457		3.8016	3.0787	3.0230	2.4316	2.3627	1.3566
H4	1.0994	2.1700	3.8016		1.7742	1.7810	2.5231	2.5229	3.9702
H5	1.0975	2.1781	3.0787	1.7742		1.7725	2.5441	3.0899	2.7065
H6	1.0958	2.1752	3.0230	1.7810	1.7725		3.0926	2.5273	3.3368
H7	2.1817	1.0959	2.4316	2.5231	2.5441	3.0926		1.7637	2.6689
H8	2.1738	1.0964	2.3627	2.5229	3.0899	2.5273	1.7637		3.3013
H9	2.9696	2.4041	1.3566	3.9702	2.7065	3.3368	2.6689	3.3013

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.991	C1	C2	H7	111.584
C1	C2	H8	110.919	C2	C1	H4	110.439
C2	C1	H5	111.200	C2	C1	H6	111.065
C2	S3	H9	96.105	S3	C2	H7	108.824
S3	C2	H8	103.920	H4	C1	H5	107.724
H4	C1	H6	108.451	H5	C1	H6	107.838
H7	C2	H8	107.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.582
2	C	-0.555
3	S	-0.117
4	H	0.204
5	H	0.205
6	H	0.226
7	H	0.237
8	H	0.237
9	H	0.144

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

	x	y	z	Total
	1.658	0.078	0.810	1.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.634	1.483	-0.816
y	1.483	-27.488	-1.831
z	-0.816	-1.831	-27.242

Traceless
	x	y	z
x	-2.269	1.483	-0.816
y	1.483	0.950	-1.831
z	-0.816	-1.831	1.319

Polar
3z²-r²	2.639
x²-y²	-2.146
xy	1.483
xz	-0.816
yz	-1.831

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

	x	y	z
x	7.699	0.439	0.093
y	0.439	5.527	-0.381
z	0.093	-0.381	5.289

<r²> (average value of r²) Å²

<r²>	85.183
(<r²>)^1/2	9.229

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B97D3/6-311G*

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: B97D3/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)