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	hartrees
Energy at 0K	-553.828317
Energy at 298.15K	-553.839165
Nuclear repulsion energy	234.026188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3028	15.82
2	A	3135	3025	17.29
3	A	3116	3007	43.12
4	A	3110	3001	12.00
5	A	3092	2984	3.44
6	A	3065	2958	10.28
7	A	3053	2945	17.81
8	A	3044	2937	29.70
9	A	3031	2925	12.90
10	A	2455	2369	32.85
11	A	1576	1521	6.60
12	A	1563	1508	11.11
13	A	1562	1507	2.45
14	A	1558	1503	11.35
15	A	1541	1487	2.81
16	A	1465	1414	6.93
17	A	1461	1410	13.50
18	A	1399	1350	1.66
19	A	1362	1315	8.50
20	A	1347	1299	3.09
21	A	1292	1247	7.44
22	A	1205	1163	2.18
23	A	1144	1104	9.06
24	A	1125	1086	5.86
25	A	1039	1003	11.09
26	A	1031	995	1.92
27	A	991	956	5.62
28	A	879	849	4.97
29	A	843	814	8.38
30	A	813	785	12.91
31	A	572	552	11.01
32	A	460	444	0.37
33	A	375	362	0.75
34	A	327	316	1.35
35	A	263	254	0.28
36	A	245	237	11.00
37	A	229	221	9.23
38	A	222	214	7.84
39	A	122	118	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.997	-1.230	-0.008
H2	1.145	-1.015	1.345
C3	1.204	1.600	-0.005
H4	1.388	1.610	1.075
H5	0.791	2.576	-0.291
C6	0.212	0.488	-0.369
H7	0.061	0.451	-1.453
C8	-1.141	0.646	0.345
H9	-1.497	1.669	0.154
H10	-0.984	0.558	1.428
C11	-2.209	-0.363	-0.120
H12	-2.415	-0.237	-1.190
H13	-1.855	-1.385	0.044
H14	-3.144	-0.218	0.430
H15	2.158	1.456	-0.519

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3770	2.8379	3.0651	3.8225	1.9237	2.4064	2.8668	3.8281	3.0304	3.3232	3.7454	2.8568	4.2861	2.9706
H2	1.3770		2.9438	2.6506	3.9620	2.4632	3.3387	2.9976	3.9501	2.6482	3.7170	4.4384	3.2901	4.4574	3.2566
C3	2.8379	2.9438		1.0964	1.0977	1.5340	2.1728	2.5563	2.7071	2.8157	3.9391	4.2281	4.2745	4.7333	1.0931
H4	3.0651	2.6506	1.0964		1.7765	2.1747	3.0814	2.8038	3.0295	2.6187	4.2733	4.7965	4.5333	4.9295	1.7774
H5	3.8225	3.9620	1.0977	1.7765		2.1682	2.5295	2.8043	2.5015	3.1903	4.2034	4.3591	4.7754	4.8798	1.7823
C6	1.9237	2.4632	1.5340	2.1747	2.1682		1.0943	1.5383	2.1423	2.1599	2.5783	2.8462	2.8199	3.5217	2.1787
H7	2.4064	3.3387	2.1728	3.0814	2.5295	1.0943		2.1712	2.5479	3.0660	2.7551	2.5835	3.0467	3.7771	2.5059
C8	2.8668	2.9976	2.5563	2.8038	2.8043	1.5383	2.1712		1.0997	1.0982	1.5408	2.1808	2.1735	2.1829	3.5056
H9	3.8281	3.9501	2.7071	3.0295	2.5015	2.1423	2.5479	1.0997		1.7668	2.1704	2.5058	3.0767	2.5195	3.7231
H10	3.0304	2.6482	2.8157	2.6187	3.1903	2.1599	3.0660	1.0982	1.7668		2.1784	3.0872	2.5393	2.5029	3.8039
C11	3.3232	3.7170	3.9391	4.2733	4.2034	2.5783	2.7551	1.5408	2.1704	2.1784		1.0964	1.0937	1.0952	4.7476
H12	3.7454	4.4384	4.2281	4.7965	4.3591	2.8462	2.5835	2.1808	2.5058	3.0872	1.0964		1.7759	1.7763	4.9226
H13	2.8568	3.2901	4.2745	4.5333	4.7754	2.8199	3.0467	2.1735	3.0767	2.5393	1.0937	1.7759		1.7817	4.9490
H14	4.2861	4.4574	4.7333	4.9295	4.8798	3.5217	3.7771	2.1829	2.5195	2.5029	1.0952	1.7763	1.7817		5.6409
H15	2.9706	3.2566	1.0931	1.7774	1.7823	2.1787	2.5059	3.5056	3.7231	3.8039	4.7476	4.9226	4.9490	5.6409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	109.808	S1	C6	H7	102.240
S1	C6	C8	111.317	H2	S1	C6	95.096
C3	C6	H7	110.405	C3	C6	C8	112.619
H4	C3	H5	108.128	H4	C3	C6	110.429
H4	C3	H15	108.548	H5	C3	C6	109.839
H5	C3	H15	108.887	C6	C3	H15	110.943
C6	C8	H9	107.431	C6	C8	H10	108.870
C6	C8	C11	113.721	H7	C6	C8	109.975
C8	C11	H12	110.439	C8	C11	H13	110.024
C8	C11	H14	110.677	H9	C8	H10	106.998
H9	C8	C11	109.429	H10	C8	C11	110.144
H12	C11	H13	108.366	H12	C11	H14	108.300
H13	C11	H14	108.975

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

using model chemistry: B3LYP/3-21G

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	0.005	-0.373
2	H	0.068	0.212
3	C	-0.530	-0.599
4	H	0.192	0.173
5	H	0.196	0.172
6	C	-0.447	0.072
7	H	0.236	0.176
8	C	-0.357	-0.148
9	H	0.198	0.071
10	H	0.190	0.091
11	C	-0.557	-0.196
12	H	0.185	0.058
13	H	0.220	0.055
14	H	0.187	0.071
15	H	0.213	0.166

	x	y	z	Total
	-0.752	1.918	0.680	2.169
CHELPG
AIM
ESP	-0.731	1.932	0.656	2.167

	x	y	z
x	8.312	-0.673	0.286
y	-0.673	8.973	-0.204
z	0.286	-0.204	7.550

<r²>	191.550
(<r²>)^1/2	13.840

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

using model chemistry: B3LYP/3-21G

States and conformations

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