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	hartrees
Energy at 0K	-556.741473
Energy at 298.15K	-556.752205
Nuclear repulsion energy	236.387345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	3005	20.38
2	A	3104	3000	22.50
3	A	3085	2982	43.85
4	A	3077	2974	30.73
5	A	3042	2940	23.82
6	A	3028	2927	16.16
7	A	3025	2924	20.37
8	A	3021	2920	26.00
9	A	3004	2903	21.33
10	A	2657	2569	4.78
11	A	1511	1460	5.17
12	A	1499	1449	7.24
13	A	1498	1448	3.58
14	A	1494	1444	8.39
15	A	1483	1433	1.13
16	A	1417	1369	10.51
17	A	1415	1368	0.11
18	A	1380	1334	1.78
19	A	1332	1287	10.19
20	A	1313	1269	2.03
21	A	1275	1232	4.93
22	A	1181	1142	1.61
23	A	1121	1083	8.11
24	A	1116	1079	1.99
25	A	1029	994	0.06
26	A	1009	975	5.75
27	A	973	941	3.40
28	A	875	846	3.96
29	A	843	815	4.26
30	A	793	766	6.44
31	A	595	575	4.59
32	A	456	440	0.28
33	A	375	362	0.52
34	A	330	319	0.86
35	A	253	244	0.09
36	A	232	224	0.29
37	A	214	207	1.80
38	A	194	187	12.21
39	A	110	107	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	1.001	-1.203	-0.007
H2	1.231	-0.999	1.304
C3	1.187	1.586	-0.016
H4	1.386	1.631	1.056
H5	0.754	2.544	-0.315
C6	0.226	0.446	-0.342
H7	0.073	0.408	-1.424
C8	-1.135	0.619	0.341
H9	-1.466	1.646	0.150
H10	-0.998	0.541	1.423
C11	-2.218	-0.351	-0.120
H12	-2.401	-0.254	-1.192
H13	-1.933	-1.384	0.078
H14	-3.159	-0.153	0.395
H15	2.138	1.461	-0.530

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3471	2.7943	3.0512	3.7671	1.8523	2.3369	2.8290	3.7716	3.0143	3.3322	3.7257	2.9413	4.3096	2.9426
H2	1.3471		2.9033	2.6471	3.9250	2.4109	3.2811	3.0246	3.9504	2.7129	3.7881	4.4705	3.4157	4.5631	3.2001
C3	2.7943	2.9033		1.0919	1.0928	1.5259	2.1466	2.5396	2.6586	2.8172	3.9184	4.1999	4.3079	4.6989	1.0886
H4	3.0512	2.6471	1.0919		1.7642	2.1697	3.0613	2.8090	2.9926	2.6472	4.2783	4.7910	4.5896	4.9278	1.7638
H5	3.7671	3.9250	1.0928	1.7642		2.1636	2.5011	2.7752	2.4400	3.1786	4.1538	4.3075	4.7751	4.8057	1.7704
C6	1.8523	2.4109	1.5259	2.1697	2.1636		1.0930	1.5323	2.1319	2.1507	2.5803	2.8484	2.8609	3.5159	2.1731
H7	2.3369	3.2811	2.1466	3.0613	2.5011	1.0930		2.1492	2.5261	3.0453	2.7437	2.5720	3.0807	3.7514	2.4841
C8	2.8290	3.0246	2.5396	2.8090	2.7752	1.5323	2.1492		1.0951	1.0940	1.5258	2.1720	2.1723	2.1677	3.4897
H9	3.7716	3.9504	2.6586	2.9926	2.4400	2.1319	2.5261	1.0951		1.7490	2.1507	2.5072	3.0659	2.4826	3.6726
H10	3.0143	2.7129	2.8172	2.6472	3.1786	2.1507	3.0453	1.0940	1.7490		2.1603	3.0730	2.5280	2.4923	3.8076
C11	3.3322	3.7881	3.9184	4.2783	4.1538	2.5803	2.7437	1.5258	2.1507	2.1603		1.0922	1.0893	1.0906	4.7359
H12	3.7257	4.4705	4.1999	4.7910	4.3075	2.8484	2.5720	2.1720	2.5072	3.0730	1.0922		1.7630	1.7617	4.8974
H13	2.9413	3.4157	4.3079	4.5896	4.7751	2.8609	3.0807	2.1723	3.0659	2.5280	1.0893	1.7630		1.7655	5.0036
H14	4.3096	4.5631	4.6989	4.9278	4.8057	3.5159	3.7514	2.1677	2.4826	2.4923	1.0906	1.7617	1.7655		5.6146
H15	2.9426	3.2001	1.0886	1.7638	1.7704	2.1731	2.4841	3.4897	3.6726	3.8076	4.7359	4.8974	5.0036	5.6146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.250	S1	C6	H7	101.912
S1	C6	C8	113.068	H2	S1	C6	96.523
C3	C6	H7	108.982	C3	C6	C8	112.286
H4	C3	H5	107.705	H4	C3	C6	110.867
H4	C3	H15	107.980	H5	C3	C6	110.328
H5	C3	H15	108.503	C6	C3	H15	111.338
C6	C8	H9	107.293	C6	C8	H10	108.803
C6	C8	C11	115.079	H7	C6	C8	108.747
C8	C11	H12	111.036	C8	C11	H13	111.238
C8	C11	H14	110.794	H9	C8	H10	106.064
H9	C8	C11	109.184	H10	C8	C11	110.008
H12	C11	H13	107.831	H12	C11	H14	107.623
H13	C11	H14	108.173

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

	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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Number	Element	Mulliken	ESP
1	S	-0.167	-0.324
2	H	0.081	0.173
3	C	-0.285	-0.548
4	H	0.091	0.149
5	H	0.093	0.150
6	C	-0.056	0.148
7	H	0.100	0.141
8	C	-0.136	-0.104
9	H	0.089	0.040
10	H	0.086	0.061
11	C	-0.300	-0.097
12	H	0.086	0.026
13	H	0.108	0.014
14	H	0.098	0.039
15	H	0.111	0.130

	x	y	z	Total
	-0.588	1.508	0.397	1.667
CHELPG
AIM
ESP	-0.575	1.549	0.392	1.699

	x	y	z
x	10.884	-0.292	0.190
y	-0.292	10.912	-0.105
z	0.190	-0.105	8.982

<r²>	189.547
(<r²>)^1/2	13.768

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)