CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-477.993094
Energy at 298.15K
HF Energy	-477.993094
Nuclear repulsion energy	107.616162

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3021	19.80
2	A'	3102	2961	22.48
3	A'	3080	2941	18.36
4	A'	2728	2605	13.96
5	A'	1517	1448	2.56
6	A'	1502	1435	2.90
7	A'	1426	1361	4.66
8	A'	1314	1254	40.35
9	A'	1128	1077	2.26
10	A'	1014	968	3.63
11	A'	871	831	2.64
12	A'	691	660	1.36
13	A'	298	284	2.76
14	A"	3175	3032	27.09
15	A"	3152	3009	0.22
16	A"	1506	1438	8.46
17	A"	1277	1220	0.64
18	A"	1056	1009	0.27
19	A"	794	758	4.58
20	A"	259	247	0.78
21	A"	163	156	21.82

Unscaled Zero Point Vibrational Energy (zpe) 16607.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15857.0 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 B1B95/6-31G**

A	B	C
0.96098	0.18268	0.16285

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.688	0.000
C2	0.000	0.828	0.000
S3	-0.754	-0.836	0.000
H4	1.980	1.674	0.000
H5	1.857	0.149	0.884
H6	1.857	0.149	-0.884
H7	-0.333	1.372	0.885
H8	-0.333	1.372	-0.885
H9	-2.035	-0.436	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5174	2.7294	1.0915	1.0912	1.0912	2.1565	2.1565	3.7193
C2	1.5174		1.8268	2.1525	2.1658	2.1658	1.0906	1.0906	2.3954
S3	2.7294	1.8268		3.7105	2.9269	2.9269	2.4152	2.4152	1.3418
H4	1.0915	2.1525	3.7105		1.7663	1.7663	2.4944	2.4944	4.5347
H5	1.0912	2.1658	2.9269	1.7663		1.7672	2.5081	3.0690	4.0333
H6	1.0912	2.1658	2.9269	1.7663	1.7672		3.0690	2.5081	4.0333
H7	2.1565	1.0906	2.4152	2.4944	2.5081	3.0690		1.7700	2.6356
H8	2.1565	1.0906	2.4152	2.4944	3.0690	2.5081	1.7700		2.6356
H9	3.7193	2.3954	1.3418	4.5347	4.0333	4.0333	2.6356	2.6356

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.060	C1	C2	H7	110.491
C1	C2	H8	110.491	C2	C1	H4	110.123
C2	C1	H5	111.195	C2	C1	H6	111.195
C2	S3	H9	97.032	S3	C2	H7	109.145
S3	C2	H8	109.145	H4	C1	H5	108.035
H4	C1	H6	108.035	H5	C1	H6	108.139
H7	C2	H8	108.482

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.379
2	C	-0.378
3	S	-0.050
4	H	0.135
5	H	0.145
6	H	0.145
7	H	0.158
8	H	0.158
9	H	0.067

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

	x	y	z	Total
	-0.045	1.782	0.000	1.783
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.255	-0.200	0.000
y	-0.200	-28.003	0.000
z	0.000	0.000	-28.611

Traceless
	x	y	z
x	4.052	-0.200	0.000
y	-0.200	-1.570	0.000
z	0.000	0.000	-2.482

Polar
3z²-r²	-4.965
x²-y²	3.748
xy	-0.200
xz	0.000
yz	0.000

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

	x	y	z
x	6.277	0.802	0.000
y	0.802	5.897	0.000
z	0.000	0.000	4.523

<r²> (average value of r²) Å²

<r²>	82.857
(<r²>)^1/2	9.103

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-477.984628
Energy at 298.15K	-477.990973
HF Energy	-477.984628
Nuclear repulsion energy	107.323750

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3035	25.34
2	A	3158	3015	13.55
3	A	3148	3005	15.50
4	A	3107	2967	15.25
5	A	3077	2938	23.80
6	A	2732	2609	19.56
7	A	1529	1460	3.06
8	A	1521	1452	10.11
9	A	1508	1440	1.82
10	A	1438	1373	3.81
11	A	1332	1272	20.88
12	A	1298	1240	4.20
13	A	1143	1091	12.33
14	A	1088	1039	0.38
15	A	1009	963	7.14
16	A	888	848	9.39
17	A	749	715	2.41
18	A	680	649	3.91
19	A	328	314	2.86
20	A	268	256	1.72
21	A	220	210	20.55

Unscaled Zero Point Vibrational Energy (zpe) 16700.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15945.3 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 B1B95/6-31G**

A	B	C
0.96857	0.17646	0.16174

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.350	-0.054
C2	0.495	0.643	0.091
S3	-1.161	-0.098	-0.078
H4	2.597	0.163	0.012
H5	1.602	-1.104	0.736
H6	1.580	-0.867	-1.014
H7	0.553	1.178	1.041
H8	0.535	1.395	-0.700
H9	-1.053	-0.950	0.957

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5169	2.8059	1.0942	1.0930	1.0914	2.1677	2.1596	2.9322
C2	1.5169		1.8228	2.1576	2.1661	2.1630	1.0918	1.0923	2.3836
S3	2.8059	1.8228		3.7689	3.0516	2.9973	2.4132	2.3440	1.3443
H4	1.0942	2.1576	3.7689		1.7665	1.7739	2.5034	2.5048	3.9317
H5	1.0930	2.1661	3.0516	1.7665		1.7665	2.5295	3.0729	2.6691
H6	1.0914	2.1630	2.9973	1.7739	1.7665		3.0756	2.5108	3.2903
H7	2.1677	1.0918	2.4132	2.5034	2.5295	3.0756		1.7549	2.6673
H8	2.1596	1.0923	2.3440	2.5048	3.0729	2.5108	1.7549		3.2806
H9	2.9322	2.3836	1.3443	3.9317	2.6691	3.2903	2.6673	3.2806

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.002	C1	C2	H7	111.354
C1	C2	H8	110.673	C2	C1	H4	110.403
C2	C1	H5	111.146	C2	C1	H6	110.996
C2	S3	H9	96.463	S3	C2	H7	109.201
S3	C2	H8	104.231	H4	C1	H5	107.738
H4	C1	H6	108.512	H5	C1	H6	107.929
H7	C2	H8	106.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.481
2	C	-0.464
3	S	-0.082
4	H	0.170
5	H	0.167
6	H	0.186
7	H	0.199
8	H	0.203
9	H	0.102

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

	x	y	z	Total
	1.647	0.055	0.806	1.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.910	1.382	-0.832
y	1.382	-26.648	-1.708
z	-0.832	-1.708	-26.733

Traceless
	x	y	z
x	-2.219	1.382	-0.832
y	1.382	1.174	-1.708
z	-0.832	-1.708	1.045

Polar
3z²-r²	2.091
x²-y²	-2.262
xy	1.382
xz	-0.832
yz	-1.708

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

	x	y	z
x	6.645	0.434	0.030
y	0.434	5.082	-0.321
z	0.030	-0.321	4.864

<r²> (average value of r²) Å²

<r²>	83.524
(<r²>)^1/2	9.139

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)