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 B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-477.998248
Energy at 298.15K
HF Energy	-477.998248
Nuclear repulsion energy	107.658792

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 B3PW91/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2978	20.38
2	A'	3058	2927	18.47
3	A'	3038	2908	18.96
4	A'	2691	2576	2.37
5	A'	1497	1433	3.44
6	A'	1483	1420	3.24
7	A'	1407	1347	4.10
8	A'	1291	1236	27.79
9	A'	1112	1064	1.20
10	A'	998	955	3.96
11	A'	860	824	0.86
12	A'	683	654	1.11
13	A'	299	287	2.00
14	A"	3122	2989	21.48
15	A"	3098	2965	0.27
16	A"	1487	1424	10.12
17	A"	1263	1209	0.44
18	A"	1041	996	0.34
19	A"	786	752	3.61
20	A"	248	238	0.79
21	A"	166	159	13.85

Unscaled Zero Point Vibrational Energy (zpe) 16369.6 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15670.6 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 B3PW91/6-311+G(3df,2p)

A	B	C
0.96057	0.18293	0.16304

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.684	0.000
C2	0.000	0.828	0.000
S3	-0.754	-0.833	0.000
H4	1.983	1.669	0.000
H5	1.858	0.145	0.883
H6	1.858	0.145	-0.883
H7	-0.334	1.369	0.885
H8	-0.334	1.369	-0.885
H9	-2.038	-0.439	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5193	2.7277	1.0914	1.0912	1.0912	2.1590	2.1590	3.7235
C2	1.5193		1.8241	2.1540	2.1678	2.1678	1.0899	1.0899	2.3994
S3	2.7277	1.8241		3.7085	2.9259	2.9259	2.4104	2.4104	1.3424
H4	1.0914	2.1540	3.7085		1.7660	1.7660	2.4982	2.4982	4.5397
H5	1.0912	2.1678	2.9259	1.7660		1.7667	2.5106	3.0710	4.0370
H6	1.0912	2.1678	2.9259	1.7660	1.7667		3.0710	2.5106	4.0370
H7	2.1590	1.0899	2.4104	2.4982	2.5106	3.0710		1.7704	2.6375
H8	2.1590	1.0899	2.4104	2.4982	3.0710	2.5106	1.7704		2.6375
H9	3.7235	2.3994	1.3424	4.5397	4.0370	4.0370	2.6375	2.6375

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.000	C1	C2	H7	110.599
C1	C2	H8	110.599	C2	C1	H4	110.112
C2	C1	H5	111.227	C2	C1	H6	111.227
C2	S3	H9	97.362	S3	C2	H7	108.997
S3	C2	H8	108.997	H4	C1	H5	108.027
H4	C1	H6	108.027	H5	C1	H6	108.098
H7	C2	H8	108.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	C	-0.252
3	S	-0.316
4	H	0.137
5	H	0.157
6	H	0.157
7	H	0.154
8	H	0.154
9	H	0.153

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

	x	y	z	Total
	0.112	1.667	0.000	1.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.941	-0.280	0.000
y	-0.280	-28.156	0.000
z	0.000	0.000	-28.986

Traceless
	x	y	z
x	3.630	-0.280	0.000
y	-0.280	-1.192	0.000
z	0.000	0.000	-2.438

Polar
3z²-r²	-4.877
x²-y²	3.215
xy	-0.280
xz	0.000
yz	0.000

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

	x	y	z
x	7.678	0.919	0.000
y	0.919	7.319	0.000
z	0.000	0.000	6.312

<r²> (average value of r²) Å²

<r²>	83.051
(<r²>)^1/2	9.113

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-477.999150
Energy at 298.15K
HF Energy	-477.999150
Nuclear repulsion energy	107.359376

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 B3PW91/6-311+G(3df,2p)

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	3124	2991	21.87	11.89	0.75	0.86
2	A	3101	2969	15.24	70.45	0.72	0.83
3	A	3094	2962	11.58	103.23	0.70	0.82
4	A	3057	2927	11.17	125.16	0.08	0.15
5	A	3030	2901	25.26	176.27	0.04	0.08
6	A	2692	2577	2.18	107.66	0.22	0.36
7	A	1492	1429	3.36	3.05	0.75	0.86
8	A	1485	1421	10.93	4.99	0.74	0.85
9	A	1471	1408	2.06	7.51	0.72	0.84
10	A	1405	1345	4.67	0.45	0.74	0.85
11	A	1301	1245	16.38	1.83	0.33	0.49
12	A	1276	1221	3.67	1.69	0.75	0.86
13	A	1119	1072	6.27	3.12	0.34	0.51
14	A	1065	1020	0.31	3.75	0.18	0.31
15	A	989	947	7.05	3.35	0.75	0.86
16	A	874	837	5.64	1.61	0.31	0.47
17	A	734	703	1.95	2.86	0.20	0.34
18	A	665	637	2.74	10.99	0.20	0.33
19	A	327	313	1.22	1.26	0.22	0.36
20	A	256	245	1.82	0.16	0.40	0.58
21	A	213	204	12.30	0.58	0.66	0.79

Unscaled Zero Point Vibrational Energy (zpe) 16384.8 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15685.2 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 B3PW91/6-311+G(3df,2p)

A	B	C
0.97416	0.17602	0.16166

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.347	-0.052
C2	0.493	0.639	0.091
S3	-1.161	-0.100	-0.081
H4	2.598	0.169	0.015
H5	1.608	-1.101	0.737
H6	1.591	-0.865	-1.011
H7	0.544	1.174	1.040
H8	0.528	1.391	-0.700
H9	-1.085	-0.918	0.982

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5174	2.8088	1.0933	1.0914	1.0903	2.1689	2.1614	2.9675
C2	1.5174		1.8199	2.1581	2.1652	2.1638	1.0904	1.0915	2.3896
S3	2.8088	1.8199		3.7697	3.0554	3.0035	2.4050	2.3360	1.3427
H4	1.0933	2.1581	3.7697		1.7649	1.7710	2.5065	2.5080	3.9604
H5	1.0914	2.1652	3.0554	1.7649		1.7632	2.5301	3.0724	2.7107
H6	1.0903	2.1638	3.0035	1.7710	1.7632		3.0759	2.5134	3.3368
H7	2.1689	1.0904	2.4050	2.5065	2.5301	3.0759		1.7532	2.6520
H8	2.1614	1.0915	2.3360	2.5080	3.0724	2.5134	1.7532		3.2801
H9	2.9675	2.3896	1.3427	3.9604	2.7107	3.3368	2.6520	3.2801

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.322	C1	C2	H7	111.501
C1	C2	H8	110.828	C2	C1	H4	110.455
C2	C1	H5	111.139	C2	C1	H6	111.097
C2	S3	H9	96.996	S3	C2	H7	108.862
S3	C2	H8	103.886	H4	C1	H5	107.778
H4	C1	H6	108.405	H5	C1	H6	107.843
H7	C2	H8	106.939

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.269
2	C	-0.303
3	S	-0.289
4	H	0.134
5	H	0.141
6	H	0.151
7	H	0.150
8	H	0.146
9	H	0.138

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

	x	y	z	Total
	1.559	0.166	0.660	1.701
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.073	1.261	-0.643
y	1.261	-27.178	-1.693
z	-0.643	-1.693	-26.924

Traceless
	x	y	z
x	-2.021	1.261	-0.643
y	1.261	0.820	-1.693
z	-0.643	-1.693	1.201

Polar
3z²-r²	2.403
x²-y²	-1.894
xy	1.261
xz	-0.643
yz	-1.693

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

	x	y	z
x	8.452	0.218	-0.063
y	0.218	6.703	0.038
z	-0.063	0.038	6.286

<r²> (average value of r²) Å²

<r²>	83.783
(<r²>)^1/2	9.153

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)