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

	hartrees
Energy at 0K	-477.298133
Energy at 298.15K
HF Energy	-476.769221
Nuclear repulsion energy	106.479925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3120	3043
2	A'	3062	2986
3	A'	3033	2958
4	A'	2708	2641
5	A'	1485	1448
6	A'	1473	1437
7	A'	1394	1360
8	A'	1286	1255
9	A'	1107	1080
10	A'	996	972
11	A'	851	830
12	A'	671	655
13	A'	303	295
14	A"	3131	3054
15	A"	3111	3033
16	A"	1477	1440
17	A"	1256	1224
18	A"	1036	1010
19	A"	778	759
20	A"	251	245
21	A"	161	157

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	0.689	0.000
C2	0.000	0.844	0.000
S3	-0.761	-0.843	0.000
H4	2.008	1.682	0.000
H5	1.865	0.139	0.895
H6	1.865	0.139	-0.895
H7	-0.335	1.388	0.898
H8	-0.335	1.388	-0.898
H9	-2.053	-0.440	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5341	2.7531	1.1037	1.1037	1.1037	2.1814	2.1814	3.7532
C2	1.5341		1.8507	2.1763	2.1856	2.1856	1.1020	1.1020	2.4213
S3	2.7531	1.8507		3.7478	2.9434	2.9434	2.4426	2.4426	1.3536
H4	1.1037	2.1763	3.7478		1.7891	1.7891	2.5266	2.5266	4.5823
H5	1.1037	2.1856	2.9434	1.7891		1.7896	2.5301	3.1008	4.0609
H6	1.1037	2.1856	2.9434	1.7891	1.7896		3.1008	2.5301	4.0609
H7	2.1814	1.1020	2.4426	2.5266	2.5301	3.1008		1.7955	2.6645
H8	2.1814	1.1020	2.4426	2.5266	3.1008	2.5301	1.7955		2.6645
H9	3.7532	2.4213	1.3536	4.5823	4.0609	4.0609	2.6645	2.6645

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP4=FULL/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.492	C1	C2	H7	110.620
C1	C2	H8	110.620	C2	C1	H4	110.121
C2	C1	H5	110.853	C2	C1	H6	110.853
C2	S3	H9	96.942	S3	C2	H7	108.984
S3	C2	H8	108.984	H4	C1	H5	108.294
H4	C1	H6	108.294	H5	C1	H6	108.338
H7	C2	H8	109.104

	hartrees
Energy at 0K	-477.299024
Energy at 298.15K	-477.305303
HF Energy	-476.769728
Nuclear repulsion energy	106.240692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3132	3054
2	A	3113	3035
3	A	3105	3028
4	A	3060	2984
5	A	3027	2952
6	A	2699	2632
7	A	1478	1442
8	A	1474	1438
9	A	1458	1422
10	A	1393	1358
11	A	1292	1260
12	A	1267	1235
13	A	1111	1084
14	A	1066	1040
15	A	986	962
16	A	862	841
17	A	729	711
18	A	658	642
19	A	327	319
20	A	255	249
21	A	204	199

Atom	x (Å)	y (Å)	z (Å)
C1	1.645	-0.358	-0.053
C2	0.505	0.656	0.090
S3	-1.171	-0.102	-0.081
H4	2.624	0.152	0.007
H5	1.601	-1.112	0.752
H6	1.579	-0.885	-1.019
H7	0.558	1.192	1.052
H8	0.545	1.409	-0.716
H9	-1.077	-0.908	1.004

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5328	2.8275	1.1053	1.1041	1.1028	2.1923	2.1846	2.9717
C2	1.5328		1.8468	2.1802	2.1838	2.1811	1.1024	1.1038	2.4049
S3	2.8275	1.8468		3.8042	3.0657	3.0083	2.4384	2.3732	1.3546
H4	1.1053	2.1802	3.8042		1.7887	1.7946	2.5387	2.5348	3.9771
H5	1.1041	2.1838	3.0657	1.7887		1.7863	2.5478	3.1031	2.6983
H6	1.1028	2.1811	3.0083	1.7946	1.7863		3.1057	2.5340	3.3389
H7	2.1923	1.1024	2.4384	2.5387	2.5478	3.1057		1.7808	2.6619
H8	2.1846	1.1038	2.3732	2.5348	3.1031	2.5340	1.7808		3.3104
H9	2.9717	2.4049	1.3546	3.9771	2.6983	3.3389	2.6619	3.3104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.250	C1	C2	H7	111.553
C1	C2	H8	110.857	C2	C1	H4	110.421
C2	C1	H5	110.769	C2	C1	H6	110.643
C2	S3	H9	96.171	S3	C2	H7	108.912
S3	C2	H8	104.240	H4	C1	H5	108.112
H4	C1	H6	108.733	H5	C1	H6	108.078
H7	C2	H8	107.643

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)