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	hartrees
Energy at 0K	-555.580917
Energy at 298.15K	-555.591836
HF Energy	-554.824304
Nuclear repulsion energy	238.031249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3035	20.44
2	A	3226	3030	13.89
3	A	3209	3014	32.43
4	A	3200	3005	28.17
5	A	3154	2962	23.28
6	A	3126	2936	8.69
7	A	3119	2930	24.35
8	A	3109	2920	29.86
9	A	3098	2909	21.79
10	A	2809	2638	7.71
11	A	1554	1460	5.80
12	A	1541	1448	10.82
13	A	1538	1445	3.66
14	A	1537	1443	8.06
15	A	1525	1433	1.25
16	A	1457	1368	10.91
17	A	1454	1365	1.92
18	A	1414	1328	1.29
19	A	1365	1282	10.79
20	A	1334	1253	0.35
21	A	1309	1229	3.65
22	A	1219	1145	1.13
23	A	1162	1091	5.42
24	A	1156	1086	6.81
25	A	1075	1009	0.19
26	A	1040	976	4.73
27	A	996	936	2.26
28	A	913	858	8.57
29	A	888	834	2.60
30	A	813	764	5.42
31	A	648	609	2.83
32	A	469	441	0.46
33	A	392	369	1.36
34	A	344	324	1.31
35	A	266	250	0.59
36	A	239	225	1.26
37	A	225	211	0.87
38	A	211	198	17.55
39	A	112	105	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.971	-1.203	-0.004
H2	1.215	-0.957	1.284
C3	1.205	1.557	-0.017
H4	1.391	1.596	1.057
H5	0.785	2.517	-0.320
C6	0.233	0.432	-0.348
H7	0.070	0.411	-1.429
C8	-1.116	0.632	0.340
H9	-1.434	1.660	0.140
H10	-0.976	0.556	1.422
C11	-2.205	-0.328	-0.118
H12	-2.371	-0.236	-1.191
H13	-1.930	-1.359	0.094
H14	-3.146	-0.113	0.386
H15	2.158	1.417	-0.522

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3337	2.7704	3.0230	3.7386	1.8275	2.3344	2.8012	3.7421	2.9868	3.2963	3.6766	2.9074	4.2769	2.9224
H2	1.3337		2.8303	2.5685	3.8501	2.3569	3.2464	2.9747	3.8945	2.6657	3.7482	4.4160	3.3863	4.5311	3.1277
C3	2.7704	2.8303		1.0908	1.0906	1.5228	2.1437	2.5237	2.6453	2.7980	3.8972	4.1688	4.2829	4.6777	1.0876
H4	3.0230	2.5685	1.0908		1.7644	2.1609	3.0546	2.7805	2.9711	2.6116	4.2442	4.7503	4.5487	4.8948	1.7642
H5	3.7386	3.8501	1.0906	1.7644		2.1569	2.4854	2.7576	2.4234	3.1599	4.1325	4.2779	4.7509	4.7827	1.7705
C6	1.8275	2.3569	1.5228	2.1609	2.1569		1.0934	1.5274	2.1265	2.1467	2.5638	2.8175	2.8431	3.5004	2.1689
H7	2.3344	3.2464	2.1437	3.0546	2.4854	1.0934		2.1408	2.5061	3.0398	2.7272	2.5360	3.0743	3.7293	2.4888
C8	2.8012	2.9747	2.5237	2.7805	2.7576	1.5274	2.1408		1.0937	1.0936	1.5220	2.1615	2.1652	2.1628	3.4751
H9	3.7421	3.8945	2.6453	2.9711	2.4234	2.1265	2.5061	1.0937		1.7524	2.1476	2.4985	3.0594	2.4769	3.6601
H10	2.9868	2.6657	2.7980	2.6116	3.1599	2.1467	3.0398	1.0936	1.7524		2.1587	3.0658	2.5176	2.4956	3.7869
C11	3.2963	3.7482	3.8972	4.2442	4.1325	2.5638	2.7272	1.5220	2.1476	2.1587		1.0903	1.0874	1.0890	4.7157
H12	3.6766	4.4160	4.1688	4.7503	4.2779	2.8175	2.5360	2.1615	2.4985	3.0658	1.0903		1.7629	1.7614	4.8670
H13	2.9074	3.3863	4.2829	4.5487	4.7509	2.8431	3.0743	2.1652	3.0594	2.5176	1.0874	1.7629		1.7647	4.9794
H14	4.2769	4.5311	4.6777	4.8948	4.7827	3.5004	3.7293	2.1628	2.4769	2.4956	1.0890	1.7614	1.7647		5.5941
H15	2.9224	3.1277	1.0876	1.7642	1.7705	2.1689	2.4888	3.4751	3.6601	3.7869	4.7157	4.8670	4.9794	5.5941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.246	S1	C6	H7	103.221
S1	C6	C8	112.922	H2	S1	C6	95.142
C3	C6	H7	108.942	C3	C6	C8	111.666
H4	C3	H5	107.963	H4	C3	C6	110.450
H4	C3	H15	108.164	H5	C3	C6	110.145
H5	C3	H15	108.743	C6	C3	H15	111.283
C6	C8	H9	107.293	C6	C8	H10	108.850
C6	C8	C11	114.436	H7	C6	C8	108.404
C8	C11	H12	110.580	C8	C11	H13	111.057
C8	C11	H14	110.767	H9	C8	H10	106.484
H9	C8	C11	109.285	H10	C8	C11	110.159
H12	C11	H13	108.105	H12	C11	H14	107.855
H13	C11	H14	108.364

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

using model chemistry: MP2=FULL/6-31+G**

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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