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	hartrees
Energy at 0K	-556.517663
Energy at 298.15K	-556.528231
Nuclear repulsion energy	233.548146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3034	22.42
2	A	3053	3029	22.61
3	A	3031	3008	44.84
4	A	3022	2999	33.81
5	A	2982	2959	30.16
6	A	2969	2946	17.96
7	A	2965	2943	12.22
8	A	2961	2938	31.87
9	A	2938	2915	25.67
10	A	2576	2556	18.37
11	A	1487	1476	3.47
12	A	1475	1464	4.00
13	A	1474	1463	3.60
14	A	1470	1459	5.38
15	A	1456	1445	0.67
16	A	1388	1378	5.00
17	A	1386	1375	0.31
18	A	1345	1335	2.67
19	A	1297	1287	13.01
20	A	1278	1268	3.93
21	A	1242	1232	5.90
22	A	1149	1140	1.35
23	A	1092	1083	10.40
24	A	1084	1076	3.14
25	A	998	991	0.04
26	A	980	973	6.48
27	A	946	939	4.16
28	A	849	843	4.95
29	A	814	808	5.64
30	A	773	767	7.30
31	A	559	554	7.20
32	A	443	439	0.44
33	A	366	363	0.78
34	A	322	319	1.36
35	A	252	250	0.22
36	A	229	227	1.48
37	A	212	210	6.45
38	A	200	199	10.76
39	A	110	110	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	1.020	-1.217	-0.007
H2	1.228	-1.009	1.323
C3	1.192	1.610	-0.014
H4	1.391	1.658	1.070
H5	0.753	2.577	-0.314
C6	0.225	0.458	-0.348
H7	0.076	0.416	-1.441
C8	-1.153	0.625	0.340
H9	-1.493	1.658	0.139
H10	-1.016	0.557	1.435
C11	-2.240	-0.365	-0.119
H12	-2.424	-0.277	-1.203
H13	-1.946	-1.404	0.089
H14	-3.193	-0.166	0.398
H15	2.154	1.489	-0.531

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3623	2.8323	3.0920	3.8160	1.8853	2.3692	2.8692	3.8217	3.0613	3.3721	3.7656	2.9740	4.3609	2.9805
H2	1.3623		2.9406	2.6833	3.9708	2.4390	3.3160	3.0498	3.9898	2.7384	3.8111	4.5008	3.4286	4.5943	3.2460
C3	2.8323	2.9406		1.1029	1.1039	1.5411	2.1701	2.5679	2.6901	2.8433	3.9617	4.2496	4.3529	4.7488	1.0993
H4	3.0920	2.6833	1.1029		1.7806	2.1930	3.0946	2.8411	3.0309	2.6722	4.3237	4.8449	4.6344	4.9789	1.7817
H5	3.8160	3.9708	1.1039	1.7806		2.1844	2.5297	2.8058	2.4690	3.2050	4.2019	4.3631	4.8272	4.8581	1.7875
C6	1.8853	2.4390	1.5411	2.1930	2.1844		1.1043	1.5482	2.1514	2.1739	2.6089	2.8796	2.8934	3.5529	2.1956
H7	2.3692	3.3160	2.1701	3.0946	2.5297	1.1043		2.1735	2.5503	3.0794	2.7791	2.6059	3.1214	3.7954	2.5098
C8	2.8692	3.0498	2.5679	2.8411	2.8058	1.5482	2.1735		1.1067	1.1055	1.5405	2.1937	2.1929	2.1887	3.5274
H9	3.8217	3.9898	2.6901	3.0309	2.4690	2.1514	2.5503	1.1067		1.7660	2.1722	2.5333	3.0963	2.5066	3.7126
H10	3.0613	2.7384	2.8433	2.6722	3.2050	2.1739	3.0794	1.1055	1.7660		2.1824	3.1046	2.5539	2.5168	3.8453
C11	3.3721	3.8111	3.9617	4.3237	4.2019	2.6089	2.7791	1.5405	2.1722	2.1824		1.1031	1.1001	1.1016	4.7878
H12	3.7656	4.5008	4.2496	4.8449	4.3631	2.8796	2.6059	2.1937	2.5333	3.1046	1.1031		1.7798	1.7795	4.9538
H13	2.9740	3.4286	4.3529	4.6344	4.8272	2.8934	3.1214	2.1929	3.0963	2.5539	1.1001	1.7798		1.7840	5.0569
H14	4.3609	4.5943	4.7488	4.9789	4.8581	3.5529	3.7954	2.1887	2.5066	2.5168	1.1016	1.7795	1.7840		5.6740
H15	2.9805	3.2460	1.0993	1.7817	1.7875	2.1956	2.5098	3.5274	3.7126	3.8453	4.7878	4.9538	5.0569	5.6740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.113	S1	C6	H7	101.626
S1	C6	C8	113.003	H2	S1	C6	96.019
C3	C6	H7	109.119	C3	C6	C8	112.454
H4	C3	H5	107.580	H4	C3	C6	110.996
H4	C3	H15	108.010	H5	C3	C6	110.256
H5	C3	H15	108.448	C6	C3	H15	111.421
C6	C8	H9	107.088	C6	C8	H10	108.862
C6	C8	C11	115.277	H7	C6	C8	108.905
C8	C11	H12	111.083	C8	C11	H13	111.201
C8	C11	H14	110.770	H9	C8	H10	105.933
H9	C8	C11	109.187	H10	C8	C11	110.051
H12	C11	H13	107.769	H12	C11	H14	107.629
H13	C11	H14	108.244

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	-0.068
2	H	0.051
3	C	-0.271
4	H	0.095
5	H	0.094
6	C	-0.174
7	H	0.114
8	C	-0.123
9	H	0.083
10	H	0.082
11	C	-0.288
12	H	0.089
13	H	0.119
14	H	0.087
15	H	0.110

	x	y	z	Total
	-0.630	1.585	0.516	1.782
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>	193.208
(<r²>)^1/2	13.900

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)