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	hartrees
Energy at 0K	-556.472997
Energy at 298.15K	-556.483745
Nuclear repulsion energy	234.214000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3027	19.07
2	A	3153	3019	21.80
3	A	3134	3001	45.01
4	A	3125	2993	30.13
5	A	3094	2964	7.27
6	A	3068	2938	12.48
7	A	3053	2924	23.97
8	A	3046	2917	35.23
9	A	3026	2898	26.99
10	A	2521	2414	43.32
11	A	1550	1485	8.91
12	A	1539	1474	13.31
13	A	1538	1473	2.20
14	A	1535	1470	12.83
15	A	1523	1458	2.38
16	A	1457	1396	21.57
17	A	1456	1395	0.68
18	A	1404	1345	1.92
19	A	1353	1296	8.32
20	A	1337	1280	4.78
21	A	1292	1237	5.09
22	A	1210	1159	2.39
23	A	1150	1102	3.23
24	A	1142	1094	10.96
25	A	1063	1018	0.18
26	A	1040	996	13.24
27	A	1006	963	7.18
28	A	875	838	2.57
29	A	850	814	10.25
30	A	806	772	14.02
31	A	579	555	10.91
32	A	464	445	0.53
33	A	375	359	1.08
34	A	330	316	1.43
35	A	255	244	0.25
36	A	233	223	0.55
37	A	217	208	2.77
38	A	191	183	26.26
39	A	115	110	0.10

Atom	x (Å)	y (Å)	z (Å)
S1	1.030	-1.210	-0.009
H2	1.264	-0.978	1.330
C3	1.159	1.620	-0.012
H4	1.349	1.662	1.068
H5	0.722	2.582	-0.311
C6	0.203	0.481	-0.356
H7	0.054	0.433	-1.442
C8	-1.154	0.612	0.343
H9	-1.516	1.636	0.159
H10	-1.005	0.533	1.430
C11	-2.212	-0.391	-0.118
H12	-2.407	-0.289	-1.193
H13	-1.885	-1.419	0.068
H14	-3.158	-0.230	0.410
H15	2.119	1.503	-0.523

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3789	2.8331	3.0835	3.8164	1.9143	2.3890	2.8663	3.8224	3.0420	3.3464	3.7509	2.9244	4.3226	2.9679
H2	1.3789		2.9257	2.6535	3.9566	2.4689	3.3373	3.0571	3.9908	2.7276	3.8111	4.5074	3.4215	4.5785	3.2118
C3	2.8331	2.9257		1.0971	1.0979	1.5261	2.1619	2.5477	2.6800	2.8190	3.9265	4.2139	4.3020	4.7158	1.0934
H4	3.0835	2.6535	1.0971		1.7722	2.1757	3.0796	2.8088	3.0051	2.6359	4.2776	4.7984	4.5769	4.9320	1.7740
H5	3.8164	3.9566	1.0979	1.7722		2.1642	2.5181	2.7972	2.4738	3.1958	4.1806	4.3370	4.7897	4.8454	1.7778
C6	1.9143	2.4689	1.5261	2.1757	2.1642		1.0971	1.5325	2.1340	2.1577	2.5789	2.8476	2.8549	3.5205	2.1773
H7	2.3890	3.3373	2.1619	3.0796	2.5181	1.0971		2.1633	2.5447	3.0634	2.7512	2.5777	3.0776	3.7674	2.5002
C8	2.8663	3.0571	2.5477	2.8088	2.7972	1.5325	2.1633		1.1014	1.1000	1.5291	2.1779	2.1759	2.1752	3.5004
H9	3.8224	3.9908	2.6800	3.0051	2.4738	2.1340	2.5447	1.1014		1.7590	2.1606	2.5157	3.0782	2.4985	3.7000
H10	3.0420	2.7276	2.8190	2.6359	3.1958	2.1577	3.0634	1.1000	1.7590		2.1694	3.0858	2.5374	2.5016	3.8099
C11	3.3464	3.8111	3.9265	4.2776	4.1806	2.5789	2.7512	1.5291	2.1606	2.1694		1.0971	1.0946	1.0956	4.7439
H12	3.7509	4.5074	4.2139	4.7984	4.3370	2.8476	2.5777	2.1779	2.5157	3.0858	1.0971		1.7711	1.7713	4.9138
H13	2.9244	3.4215	4.3020	4.5769	4.7897	2.8549	3.0776	2.1759	3.0782	2.5374	1.0946	1.7711		1.7752	4.9916
H14	4.3226	4.5785	4.7158	4.9320	4.8454	3.5205	3.7674	2.1752	2.4985	2.5016	1.0956	1.7713	1.7752		5.6320
H15	2.9679	3.2118	1.0934	1.7740	1.7778	2.1773	2.5002	3.5004	3.7000	3.8099	4.7439	4.9138	4.9916	5.6320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.356	S1	C6	H7	101.519
S1	C6	C8	112.052	H2	S1	C6	95.755
C3	C6	H7	109.920	C3	C6	C8	112.811
H4	C3	H5	107.673	H4	C3	C6	111.017
H4	C3	H15	108.161	H5	C3	C6	110.055
H5	C3	H15	108.445	C6	C3	H15	111.370
C6	C8	H9	107.097	C6	C8	H10	108.989
C6	C8	C11	114.778	H7	C6	C8	109.599
C8	C11	H12	110.989	C8	C11	H13	110.980
C8	C11	H14	110.859	H9	C8	H10	106.073
H9	C8	C11	109.372	H10	C8	C11	110.136
H12	C11	H13	107.824	H12	C11	H14	107.762
H13	C11	H14	108.296

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

using model chemistry: B3PW91/6-31G

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
1	S	-0.001
2	H	0.055
3	C	-0.457
4	H	0.163
5	H	0.167
6	C	-0.388
7	H	0.205
8	C	-0.275
9	H	0.164
10	H	0.158
11	C	-0.478
12	H	0.156
13	H	0.190
14	H	0.158
15	H	0.186

	x	y	z	Total
	-0.777	1.989	0.697	2.246
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	191.713
(<r²>)^1/2	13.846

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

using model chemistry: B3PW91/6-31G

States and conformations

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