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	hartrees
Energy at 0K	-556.444655
Energy at 298.15K	-556.455170
Nuclear repulsion energy	230.909081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3041	24.31
2	A	3057	3034	26.69
3	A	3034	3011	57.45
4	A	3025	3002	35.53
5	A	3000	2977	6.98
6	A	2971	2948	26.55
7	A	2966	2944	14.20
8	A	2959	2936	40.58
9	A	2930	2908	30.32
10	A	2402	2384	51.98
11	A	1517	1505	6.30
12	A	1505	1494	6.08
13	A	1504	1493	3.86
14	A	1500	1489	8.76
15	A	1488	1476	1.45
16	A	1420	1410	4.14
17	A	1420	1409	7.04
18	A	1361	1350	2.82
19	A	1317	1307	8.48
20	A	1299	1289	7.72
21	A	1250	1240	8.68
22	A	1167	1159	2.93
23	A	1104	1096	8.93
24	A	1099	1091	3.96
25	A	1013	1005	2.26
26	A	1004	997	7.11
27	A	968	960	6.48
28	A	839	832	1.34
29	A	811	804	10.85
30	A	780	774	10.79
31	A	525	521	13.16
32	A	448	444	0.50
33	A	359	357	0.66
34	A	317	315	1.30
35	A	249	247	0.21
36	A	229	227	0.34
37	A	208	207	1.62
38	A	169	168	22.95
39	A	112	111	0.19

Atom	x (Å)	y (Å)	z (Å)
S1	1.076	-1.216	-0.010
H2	1.312	-0.972	1.344
C3	1.137	1.667	-0.013
H4	1.331	1.713	1.073
H5	0.676	2.627	-0.312
C6	0.191	0.499	-0.359
H7	0.045	0.439	-1.451
C8	-1.183	0.599	0.350
H9	-1.567	1.624	0.169
H10	-1.032	0.516	1.444
C11	-2.238	-0.429	-0.120
H12	-2.433	-0.329	-1.204
H13	-1.896	-1.460	0.068
H14	-3.194	-0.278	0.409
H15	2.103	1.568	-0.531

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3954	2.8836	3.1334	3.8758	1.9619	2.4249	2.9199	3.8837	3.0915	3.4078	3.8107	2.9834	4.3920	3.0135
H2	1.3954		2.9720	2.6982	4.0119	2.5137	3.3772	3.1106	4.0499	2.7778	3.8777	4.5738	3.4868	4.6538	3.2549
C3	2.8836	2.9720		1.1046	1.1062	1.5418	2.1835	2.5795	2.7101	2.8552	3.9742	4.2591	4.3570	4.7665	1.1007
H4	3.1334	2.6982	1.1046		1.7844	2.1963	3.1066	2.8435	3.0370	2.6752	4.3306	4.8497	4.6364	4.9887	1.7864
H5	3.8758	4.0119	1.1062	1.7844		2.1827	2.5464	2.8298	2.5036	3.2340	4.2273	4.3813	4.8441	4.8929	1.7900
C6	1.9619	2.5137	1.5418	2.1963	2.1827		1.1041	1.5487	2.1521	2.1782	2.6110	2.8777	2.8943	3.5569	2.1976
H7	2.4249	3.3772	2.1835	3.1066	2.5464	1.1041		2.1861	2.5749	3.0903	2.7819	2.6059	3.1119	3.8040	2.5211
C8	2.9199	3.1106	2.5795	2.8435	2.8298	1.5487	2.1861		1.1096	1.1074	1.5465	2.1990	2.1970	2.1951	3.5374
H9	3.8837	4.0499	2.7101	3.0370	2.5036	2.1521	2.5749	1.1096		1.7716	2.1797	2.5395	3.1032	2.5150	3.7363
H10	3.0915	2.7778	2.8552	2.6752	3.2340	2.1782	3.0903	1.1074	1.7716		2.1896	3.1118	2.5582	2.5252	3.8521
C11	3.4078	3.8777	3.9742	4.3306	4.2273	2.6110	2.7819	1.5465	2.1797	2.1896		1.1050	1.1018	1.1035	4.7961
H12	3.8107	4.5738	4.2591	4.8497	4.3813	2.8777	2.6059	2.1990	2.5395	3.1118	1.1050		1.7840	1.7840	4.9620
H13	2.9834	3.4868	4.3570	4.6364	4.8441	2.8943	3.1119	2.1970	3.1032	2.5582	1.1018	1.7840		1.7880	5.0522
H14	4.3920	4.6538	4.7665	4.9887	4.8929	3.5569	3.8040	2.1951	2.5150	2.5252	1.1035	1.7840	1.7880		5.6881
H15	3.0135	3.2549	1.1007	1.7864	1.7900	2.1976	2.5211	3.5374	3.7363	3.8521	4.7961	4.9620	5.0522	5.6881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.198	S1	C6	H7	100.799
S1	C6	C8	112.017	H2	S1	C6	95.473
C3	C6	H7	110.128	C3	C6	C8	113.156
H4	C3	H5	107.627	H4	C3	C6	111.104
H4	C3	H15	108.200	H5	C3	C6	109.938
H5	C3	H15	108.409	C6	C3	H15	111.441
C6	C8	H9	106.948	C6	C8	H10	109.058
C6	C8	C11	115.041	H7	C6	C8	109.858
C8	C11	H12	110.971	C8	C11	H13	111.003
C8	C11	H14	110.751	H9	C8	H10	106.088
H9	C8	C11	109.196	H10	C8	C11	110.093
H12	C11	H13	107.877	H12	C11	H14	107.764
H13	C11	H14	108.349

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

using model chemistry: BLYP/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	-0.024
2	H	0.037
3	C	-0.352
4	H	0.125
5	H	0.126
6	C	-0.271
7	H	0.152
8	C	-0.182
9	H	0.117
10	H	0.114
11	C	-0.368
12	H	0.117
13	H	0.151
14	H	0.116
15	H	0.144

	x	y	z	Total
	-0.804	1.923	0.639	2.180
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>	197.037
(<r²>)^1/2	14.037

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

using model chemistry: BLYP/6-31G

States and conformations

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