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/Def2TZVPP

	hartrees
Energy at 0K	-476.802038
Energy at 298.15K	-476.808459
HF Energy	-476.802038
Nuclear repulsion energy	107.874929

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/Def2TZVPP

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'	3229	2927	47.39	78.35	0.54	0.70
2	A'	3201	2901	17.47	129.39	0.13	0.22
3	A'	3166	2870	28.35	139.35	0.01	0.02
4	A'	2854	2587	5.72	150.73	0.29	0.45
5	A'	1621	1469	1.90	0.29	0.41	0.58
6	A'	1613	1462	3.04	13.83	0.73	0.84
7	A'	1538	1394	1.81	0.45	0.47	0.64
8	A'	1424	1291	36.58	1.47	0.74	0.85
9	A'	1201	1088	1.92	5.81	0.28	0.44
10	A'	1053	955	2.61	5.74	0.69	0.81
11	A'	939	851	1.78	4.31	0.57	0.72
12	A'	722	654	2.49	22.72	0.25	0.39
13	A'	326	296	2.21	0.77	0.31	0.47
14	A"	3255	2950	37.82	20.67	0.75	0.86
15	A"	3224	2923	6.78	102.68	0.75	0.86
16	A"	1610	1459	7.74	7.29	0.75	0.86
17	A"	1375	1246	0.28	2.78	0.75	0.86
18	A"	1134	1028	0.61	1.72	0.75	0.86
19	A"	847	768	2.29	0.01	0.75	0.86
20	A"	269	244	2.09	0.73	0.75	0.86
21	A"	197	178	16.98	4.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17398.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15770.1 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/Def2TZVPP

A	B	C
0.97595	0.18217	0.16271

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.692	0.000
C2	0.000	0.823	0.000
S3	-0.756	-0.834	0.000
H4	1.971	1.675	0.000
H5	1.862	0.159	0.877
H6	1.862	0.159	-0.877
H7	-0.332	1.359	0.877
H8	-0.332	1.359	-0.877
H9	-2.029	-0.461	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5218	2.7367	1.0834	1.0828	1.0828	2.1518	2.1518	3.7280
C2	1.5218		1.8209	2.1474	2.1625	2.1625	1.0801	1.0801	2.4011
S3	2.7367	1.8209		3.7054	2.9342	2.9342	2.3989	2.3989	1.3266
H4	1.0834	2.1474	3.7054		1.7544	1.7544	2.4849	2.4849	4.5348
H5	1.0828	2.1625	2.9342	1.7544		1.7548	2.5003	3.0544	4.0367
H6	1.0828	2.1625	2.9342	1.7544	1.7548		3.0544	2.5003	4.0367
H7	2.1518	1.0801	2.3989	2.4849	2.5003	3.0544		1.7541	2.6380
H8	2.1518	1.0801	2.3989	2.4849	3.0544	2.5003	1.7541		2.6380
H9	3.7280	2.4011	1.3266	4.5348	4.0367	4.0367	2.6380	2.6380

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.588	C1	C2	H7	110.437
C1	C2	H8	110.437	C2	C1	H4	109.891
C2	C1	H5	111.125	C2	C1	H6	111.125
C2	S3	H9	98.211	S3	C2	H7	108.876
S3	C2	H8	108.876	H4	C1	H5	108.173
H4	C1	H6	108.173	H5	C1	H6	108.252
H7	C2	H8	108.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	C	-0.060
3	S	-0.141
4	H	0.055
5	H	0.067
6	H	0.067
7	H	0.060
8	H	0.060
9	H	0.057

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

	x	y	z	Total
	0.048	1.768	0.000	1.768
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.088	-0.260	0.000
y	-0.260	-28.525	0.000
z	0.000	0.000	-29.068

Traceless
	x	y	z
x	3.708	-0.260	0.000
y	-0.260	-1.447	0.000
z	0.000	0.000	-2.261

Polar
3z²-r²	-4.522
x²-y²	3.437
xy	-0.260
xz	0.000
yz	0.000

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

	x	y	z
x	6.953	0.889	0.000
y	0.889	6.687	0.000
z	0.000	0.000	5.171

<r²> (average value of r²) Å²

<r²>	83.198
(<r²>)^1/2	9.121

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-476.802562
Energy at 298.15K	-476.809038
HF Energy	-476.802562
Nuclear repulsion energy	107.611949

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	2947	41.46
2	A	3227	2925	8.39
3	A	3216	2915	50.29
4	A	3196	2897	7.75
5	A	3159	2863	34.59
6	A	2848	2582	4.88
7	A	1614	1463	2.38
8	A	1608	1457	8.24
9	A	1599	1450	1.13
10	A	1537	1393	2.14
11	A	1432	1298	23.50
12	A	1389	1259	2.12
13	A	1219	1105	8.97
14	A	1149	1041	0.34
15	A	1048	950	4.81
16	A	945	857	6.15
17	A	788	714	1.08
18	A	712	645	5.02
19	A	352	319	1.41
20	A	274	248	1.98
21	A	222	202	15.76

Unscaled Zero Point Vibrational Energy (zpe) 17391.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15763.9 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 HF/Def2TZVPP

A	B	C
0.98156	0.17617	0.16181

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.350	-0.050
C2	0.493	0.641	0.089
S3	-1.158	-0.100	-0.081
H4	2.589	0.162	0.028
H5	1.600	-1.101	0.729
H6	1.598	-0.857	-1.005
H7	0.544	1.165	1.032
H8	0.541	1.388	-0.692
H9	-1.120	-0.911	0.967

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5202	2.8067	1.0844	1.0830	1.0815	2.1591	2.1528	2.9922
C2	1.5202		1.8179	2.1514	2.1611	2.1595	1.0800	1.0817	2.4053
S3	2.8067	1.8179		3.7585	3.0439	3.0043	2.3951	2.3397	1.3259
H4	1.0844	2.1514	3.7585		1.7515	1.7574	2.4895	2.4934	3.9748
H5	1.0830	2.1611	3.0439	1.7515		1.7511	2.5181	3.0556	2.7371
H6	1.0815	2.1595	3.0043	1.7574	1.7511		3.0577	2.5013	3.3587
H7	2.1591	1.0800	2.3951	2.4895	2.5181	3.0577		1.7386	2.6623
H8	2.1528	1.0817	2.3397	2.4934	3.0556	2.5013	1.7386		3.2864
H9	2.9922	2.4053	1.3259	3.9748	2.7371	3.3587	2.6623	3.2864

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.153	C1	C2	H7	111.142
C1	C2	H8	110.529	C2	C1	H4	110.255
C2	C1	H5	111.115	C2	C1	H6	111.079
C2	S3	H9	98.621	S3	C2	H7	108.798
S3	C2	H8	104.722	H4	C1	H5	107.822
H4	C1	H6	108.464	H5	C1	H6	107.991
H7	C2	H8	107.085

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	C	-0.043
3	S	-0.140
4	H	0.055
5	H	0.046
6	H	0.062
7	H	0.061
8	H	0.063
9	H	0.050

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

	x	y	z	Total
	1.602	0.153	0.744	1.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.473	1.393	-0.829
y	1.393	-27.352	-1.686
z	-0.829	-1.686	-27.025

Traceless
	x	y	z
x	-2.285	1.393	-0.829
y	1.393	0.897	-1.686
z	-0.829	-1.686	1.388

Polar
3z²-r²	2.776
x²-y²	-2.121
xy	1.393
xz	-0.829
yz	-1.686

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

	x	y	z
x	7.519	0.422	0.032
y	0.422	5.822	-0.235
z	0.032	-0.235	5.538

<r²> (average value of r²) Å²

<r²>	83.799
(<r²>)^1/2	9.154

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)