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/daug-cc-pVDZ

	hartrees
Energy at 0K	-476.770758
Energy at 298.15K
HF Energy	-476.770758
Nuclear repulsion energy	107.223967

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/daug-cc-pVDZ

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'	3241	2955	45.65	77.83	0.57	0.72
2	A'	3210	2927	19.80	125.10	0.09	0.17
3	A'	3169	2891	28.68	153.33	0.01	0.03
4	A'	2849	2599	4.75	150.10	0.24	0.39
5	A'	1597	1456	1.89	0.94	0.68	0.81
6	A'	1588	1448	2.82	8.68	0.68	0.81
7	A'	1517	1384	2.68	0.46	0.72	0.84
8	A'	1405	1282	39.35	3.72	0.33	0.50
9	A'	1192	1087	1.68	4.37	0.16	0.28
10	A'	1055	963	3.30	4.72	0.70	0.82
11	A'	927	845	1.76	4.30	0.43	0.60
12	A'	714	651	3.69	28.16	0.19	0.32
13	A'	327	298	2.45	1.05	0.21	0.34
14	A"	3271	2983	31.67	26.95	0.75	0.86
15	A"	3239	2954	9.91	86.05	0.75	0.86
16	A"	1588	1448	7.87	5.28	0.75	0.86
17	A"	1362	1242	0.21	1.31	0.75	0.86
18	A"	1124	1025	0.37	0.52	0.75	0.86
19	A"	838	764	2.26	0.05	0.75	0.86
20	A"	271	247	1.05	0.12	0.75	0.86
21	A"	186	169	16.73	0.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17333.5 cm^-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 15808.2 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 HF/daug-cc-pVDZ

A	B	C
0.96651	0.17993	0.16081

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

Geometric Data calculated at HF/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.703	0.000
C2	0.000	0.829	0.000
S3	-0.757	-0.843	0.000
H4	1.971	1.696	0.000
H5	1.869	0.170	0.884
H6	1.869	0.170	-0.884
H7	-0.337	1.365	0.884
H8	-0.337	1.365	-0.884
H9	-2.042	-0.469	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5245	2.7520	1.0903	1.0897	1.0897	2.1594	2.1594	3.7494
C2	1.5245		1.8356	2.1531	2.1701	2.1701	1.0871	1.0871	2.4196
S3	2.7520	1.8356		3.7267	2.9506	2.9506	2.4153	2.4153	1.3387
H4	1.0903	2.1531	3.7267		1.7658	1.7658	2.4930	2.4930	4.5596
H5	1.0897	2.1701	2.9506	1.7658		1.7671	2.5085	3.0687	4.0607
H6	1.0897	2.1701	2.9506	1.7658	1.7671		3.0687	2.5085	4.0607
H7	2.1594	1.0871	2.4153	2.4930	2.5085	3.0687		1.7679	2.6557
H8	2.1594	1.0871	2.4153	2.4930	3.0687	2.5085	1.7679		2.6557
H9	3.7494	2.4196	1.3387	4.5596	4.0607	4.0607	2.6557	2.6557

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.629	C1	C2	H7	110.432
C1	C2	H8	110.432	C2	C1	H4	109.745
C2	C1	H5	111.129	C2	C1	H6	111.129
C2	S3	H9	98.107	S3	C2	H7	108.745
S3	C2	H8	108.745	H4	C1	H5	108.192
H4	C1	H6	108.192	H5	C1	H6	108.355
H7	C2	H8	108.815

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.438
2	C	0.561
3	S	0.147
4	H	-0.223
5	H	-0.115
6	H	-0.115
7	H	-0.376
8	H	-0.376
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
	0.082	1.832	0.000	1.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.212	-0.276	0.000
y	-0.276	-28.699	0.000
z	0.000	0.000	-29.409

Traceless
	x	y	z
x	3.842	-0.276	0.000
y	-0.276	-1.388	0.000
z	0.000	0.000	-2.453

Polar
3z²-r²	-4.907
x²-y²	3.486
xy	-0.276
xz	0.000
yz	0.000

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

	x	y	z
x	7.543	0.885	0.000
y	0.885	7.270	0.000
z	0.000	0.000	6.189

<r²> (average value of r²) Å²

<r²>	84.108
(<r²>)^1/2	9.171

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/daug-cc-pVDZ

	hartrees
Energy at 0K	-476.771348
Energy at 298.15K
HF Energy	-476.771348
Nuclear repulsion energy	107.003642

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/daug-cc-pVDZ

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	3268	2981	37.29	18.11	0.73	0.84
2	A	3243	2957	8.39	85.28	0.75	0.86
3	A	3229	2945	51.78	78.82	0.52	0.68
4	A	3208	2925	10.10	133.98	0.13	0.23
5	A	3163	2884	34.62	163.92	0.04	0.07
6	A	2843	2593	4.09	119.70	0.23	0.37
7	A	1591	1451	2.05	2.02	0.74	0.85
8	A	1586	1446	8.52	5.16	0.74	0.85
9	A	1575	1436	0.99	7.90	0.67	0.80
10	A	1516	1382	3.00	0.46	0.75	0.86
11	A	1413	1289	26.28	3.75	0.34	0.51
12	A	1375	1254	2.43	1.91	0.74	0.85
13	A	1206	1100	7.87	3.10	0.31	0.47
14	A	1143	1043	0.20	4.95	0.15	0.25
15	A	1051	958	5.76	4.98	0.72	0.84
16	A	931	849	5.88	1.22	0.38	0.56
17	A	779	711	0.95	2.62	0.22	0.36
18	A	704	642	6.79	22.54	0.20	0.34
19	A	351	320	1.24	1.75	0.20	0.34
20	A	276	252	1.44	0.11	0.37	0.54
21	A	220	201	15.93	0.54	0.60	0.75

Unscaled Zero Point Vibrational Energy (zpe) 17334.9 cm^-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 15809.4 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 HF/daug-cc-pVDZ

A	B	C
0.96937	0.17441	0.16023

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

Geometric Data calculated at HF/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.644	-0.353	-0.051
C2	0.500	0.643	0.090
S3	-1.165	-0.100	-0.082
H4	2.602	0.166	0.028
H5	1.605	-1.109	0.733
H6	1.603	-0.860	-1.014
H7	0.551	1.168	1.041
H8	0.544	1.392	-0.699
H9	-1.124	-0.902	0.990

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5229	2.8209	1.0918	1.0902	1.0887	2.1679	2.1617	3.0079
C2	1.5229		1.8321	2.1556	2.1685	2.1662	1.0873	1.0886	2.4158
S3	2.8209	1.8321		3.7779	3.0589	3.0183	2.4113	2.3512	1.3394
H4	1.0918	2.1556	3.7779		1.7648	1.7705	2.4969	2.5032	3.9931
H5	1.0902	2.1685	3.0589	1.7648		1.7648	2.5277	3.0708	2.7488
H6	1.0887	2.1662	3.0183	1.7705	1.7648		3.0724	2.5079	3.3844
H7	2.1679	1.0873	2.4113	2.4969	2.5277	3.0724		1.7542	2.6634
H8	2.1617	1.0886	2.3512	2.5032	3.0708	2.5079	1.7542		3.3010
H9	3.0079	2.4158	1.3394	3.9931	2.7488	3.3844	2.6634	3.3010

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.137	C1	C2	H7	111.216
C1	C2	H8	110.635	C2	C1	H4	109.959
C2	C1	H5	111.090	C2	C1	H6	110.992
C2	S3	H9	98.031	S3	C2	H7	108.674
S3	C2	H8	104.320	H4	C1	H5	107.956
H4	C1	H6	108.569	H5	C1	H6	108.180
H7	C2	H8	107.447

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.528
2	C	0.057
3	S	0.328
4	H	-0.298
5	H	-0.025
6	H	-0.106
7	H	-0.241
8	H	-0.286
9	H	0.043

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

	x	y	z	Total
	1.684	0.172	0.761	1.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.673	1.434	-0.812
y	1.434	-27.602	-1.773
z	-0.812	-1.773	-27.203

Traceless
	x	y	z
x	-2.271	1.434	-0.812
y	1.434	0.836	-1.773
z	-0.812	-1.773	1.435

Polar
3z²-r²	2.869
x²-y²	-2.071
xy	1.434
xz	-0.812
yz	-1.773

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

	x	y	z
x	8.170	0.270	-0.062
y	0.270	6.599	-0.009
z	-0.062	-0.009	6.219

<r²> (average value of r²) Å²

<r²>	84.602
(<r²>)^1/2	9.198

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)