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/aug-cc-pVQZ

	hartrees
Energy at 0K	-476.815431
Energy at 298.15K
HF Energy	-476.815431
Nuclear repulsion energy	107.832107

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/aug-cc-pVQZ

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'	3226	2930	46.60	77.40	0.51	0.67
2	A'	3199	2906	15.38	122.49	0.11	0.19
3	A'	3164	2874	27.37	151.00	0.01	0.02
4	A'	2852	2591	3.83	142.54	0.25	0.40
5	A'	1620	1472	2.18	0.25	0.22	0.37
6	A'	1613	1466	2.96	9.18	0.70	0.82
7	A'	1538	1398	1.75	0.17	0.75	0.86
8	A'	1424	1294	36.93	3.47	0.32	0.48
9	A'	1201	1091	1.73	3.75	0.17	0.30
10	A'	1053	957	2.82	4.46	0.68	0.81
11	A'	937	852	1.75	4.46	0.41	0.59
12	A'	721	655	2.74	25.45	0.19	0.31
13	A'	326	296	2.22	0.99	0.21	0.35
14	A"	3252	2955	31.46	23.06	0.75	0.86
15	A"	3221	2927	7.98	87.36	0.75	0.86
16	A"	1610	1463	7.75	4.99	0.75	0.86
17	A"	1375	1249	0.17	1.25	0.75	0.86
18	A"	1134	1031	0.40	0.45	0.75	0.86
19	A"	847	769	2.34	0.06	0.75	0.86
20	A"	269	244	1.65	0.14	0.75	0.86
21	A"	192	175	15.50	0.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17386.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 15796.0 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/aug-cc-pVQZ

A	B	C
0.97653	0.18190	0.16250

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.694	0.000
C2	0.000	0.823	0.000
S3	-0.756	-0.835	0.000
H4	1.970	1.677	0.000
H5	1.863	0.162	0.877
H6	1.863	0.162	-0.877
H7	-0.333	1.359	0.876
H8	-0.333	1.359	-0.876
H9	-2.031	-0.465	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5216	2.7386	1.0830	1.0825	1.0825	2.1514	2.1514	3.7311
C2	1.5216		1.8224	2.1473	2.1624	2.1624	1.0797	1.0797	2.4046
S3	2.7386	1.8224		3.7071	2.9363	2.9363	2.3999	2.3999	1.3272
H4	1.0830	2.1473	3.7071		1.7535	1.7535	2.4846	2.4846	4.5380
H5	1.0825	2.1624	2.9363	1.7535		1.7541	2.5003	3.0539	4.0399
H6	1.0825	2.1624	2.9363	1.7535	1.7541		3.0539	2.5003	4.0399
H7	2.1514	1.0797	2.3999	2.4846	2.5003	3.0539		1.7530	2.6412
H8	2.1514	1.0797	2.3999	2.4846	3.0539	2.5003	1.7530		2.6412
H9	3.7311	2.4046	1.3272	4.5380	4.0399	4.0399	2.6412	2.6412

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.633	C1	C2	H7	110.437
C1	C2	H8	110.437	C2	C1	H4	109.918
C2	C1	H5	111.150	C2	C1	H6	111.150
C2	S3	H9	98.311	S3	C2	H7	108.873
S3	C2	H8	108.873	H4	C1	H5	108.144
H4	C1	H6	108.144	H5	C1	H6	108.229
H7	C2	H8	108.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.763
2	C	-0.461
3	S	-0.175
4	H	0.286
5	H	0.261
6	H	0.261
7	H	0.269
8	H	0.269
9	H	0.053

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

	x	y	z	Total
	0.087	1.787	0.000	1.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.181	-0.277	0.000
y	-0.277	-28.567	0.000
z	0.000	0.000	-29.199

Traceless
	x	y	z
x	3.703	-0.277	0.000
y	-0.277	-1.377	0.000
z	0.000	0.000	-2.326

Polar
3z²-r²	-4.652
x²-y²	3.386
xy	-0.277
xz	0.000
yz	0.000

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

	x	y	z
x	7.450	0.859	0.000
y	0.859	7.167	0.000
z	0.000	0.000	6.137

<r²> (average value of r²) Å²

<r²>	83.329
(<r²>)^1/2	9.128

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-476.815957
Energy at 298.15K
HF Energy	-476.815957
Nuclear repulsion energy	107.594845

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/aug-cc-pVQZ

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	3250	2952	37.13	14.71	0.72	0.84
2	A	3224	2929	8.23	82.76	0.75	0.86
3	A	3214	2920	49.55	79.99	0.45	0.62
4	A	3194	2902	6.42	133.88	0.15	0.26
5	A	3157	2868	33.50	159.85	0.04	0.08
6	A	2847	2586	3.28	113.84	0.23	0.37
7	A	1614	1466	2.26	1.59	0.74	0.85
8	A	1608	1461	8.44	4.90	0.74	0.85
9	A	1599	1453	1.15	8.20	0.68	0.81
10	A	1537	1397	2.42	0.21	0.68	0.81
11	A	1432	1301	24.00	3.28	0.33	0.50
12	A	1389	1262	2.04	1.83	0.75	0.85
13	A	1218	1107	8.91	2.82	0.32	0.48
14	A	1149	1044	0.35	4.29	0.12	0.22
15	A	1048	952	4.88	5.39	0.67	0.80
16	A	944	857	6.03	1.13	0.37	0.54
17	A	787	715	1.00	2.39	0.22	0.36
18	A	711	646	5.23	20.21	0.20	0.33
19	A	352	320	1.32	1.62	0.20	0.33
20	A	273	248	1.54	0.11	0.36	0.53
21	A	222	201	14.97	0.47	0.58	0.73

Unscaled Zero Point Vibrational Energy (zpe) 17383.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 15793.0 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/aug-cc-pVQZ

A	B	C
0.98162	0.17608	0.16170

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.349	-0.051
C2	0.493	0.640	0.089
S3	-1.159	-0.100	-0.081
H4	2.590	0.167	0.028
H5	1.603	-1.101	0.728
H6	1.602	-0.854	-1.006
H7	0.544	1.164	1.032
H8	0.535	1.384	-0.694
H9	-1.115	-0.908	0.972

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5202	2.8098	1.0845	1.0829	1.0816	2.1589	2.1536	2.9908
C2	1.5202		1.8184	2.1499	2.1609	2.1591	1.0799	1.0814	2.4003
S3	2.8098	1.8184		3.7600	3.0473	3.0082	2.3955	2.3342	1.3278
H4	1.0845	2.1499	3.7600		1.7527	1.7577	2.4869	2.4949	3.9715
H5	1.0829	2.1609	3.0473	1.7527		1.7518	2.5186	3.0559	2.7358
H6	1.0816	2.1591	3.0082	1.7577	1.7518		3.0573	2.4993	3.3612
H7	2.1589	1.0799	2.3955	2.4869	2.5186	3.0573		1.7400	2.6554
H8	2.1536	1.0814	2.3342	2.4949	3.0559	2.4993	1.7400		3.2790
H9	2.9908	2.4003	1.3278	3.9715	2.7358	3.3612	2.6554	3.2790

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	111.130
C1	C2	H8	110.614	C2	C1	H4	110.129
C2	C1	H5	111.105	C2	C1	H6	111.040
C2	S3	H9	98.232	S3	C2	H7	108.795
S3	C2	H8	104.315	H4	C1	H5	107.926
H4	C1	H6	108.479	H5	C1	H6	108.057
H7	C2	H8	107.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.782
2	C	-0.468
3	S	-0.152
4	H	0.246
5	H	0.259
6	H	0.272
7	H	0.279
8	H	0.309
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
	1.645	0.171	0.734	1.809
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.531	1.387	-0.782
y	1.387	-27.428	-1.723
z	-0.782	-1.723	-27.125

Traceless
	x	y	z
x	-2.254	1.387	-0.782
y	1.387	0.900	-1.723
z	-0.782	-1.723	1.354

Polar
3z²-r²	2.708
x²-y²	-2.102
xy	1.387
xz	-0.782
yz	-1.723

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

	x	y	z
x	8.067	0.246	-0.062
y	0.246	6.533	0.006
z	-0.062	0.006	6.151

<r²> (average value of r²) Å²

<r²>	83.874
(<r²>)^1/2	9.158

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/aug-cc-pVQZ

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/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)