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	hartrees
Energy at 0K	-555.701222
Energy at 298.15K
HF Energy	-554.882093
Nuclear repulsion energy	223.045052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2993	40.75
2	A'	3089	2951	35.86
3	A'	3060	2923	41.58
4	A'	3056	2919	13.98
5	A'	3051	2914	14.32
6	A'	2729	2607	13.00
7	A'	1537	1469	3.90
8	A'	1524	1456	1.88
9	A'	1519	1451	1.29
10	A'	1515	1448	0.09
11	A'	1449	1384	2.33
12	A'	1444	1379	4.45
13	A'	1381	1319	12.42
14	A'	1295	1237	23.20
15	A'	1160	1109	0.83
16	A'	1099	1050	0.25
17	A'	1058	1011	0.01
18	A'	946	904	1.64
19	A'	870	831	1.65
20	A'	766	732	2.16
21	A'	395	378	0.72
22	A'	327	312	0.73
23	A'	153	146	1.23
24	A"	3146	3006	37.90
25	A"	3129	2989	48.88
26	A"	3103	2965	12.90
27	A"	3081	2944	2.06
28	A"	1523	1455	6.14
29	A"	1351	1291	0.24
30	A"	1332	1272	1.27
31	A"	1259	1202	0.30
32	A"	1102	1053	1.64
33	A"	949	907	0.91
34	A"	817	781	0.04
35	A"	762	728	1.34
36	A"	246	235	0.02
37	A"	152	145	12.34
38	A"	108	103	0.53
39	A"	81	78	7.13

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.860	0.000
C2	-0.239	-0.983	0.000
C3	0.000	0.523	0.000
C4	-1.306	1.316	0.000
C5	-1.071	2.826	0.000
H6	0.877	-3.105	0.000
H7	-0.805	-1.269	0.888
H8	-0.805	-1.269	-0.888
H9	0.590	0.797	-0.881
H10	0.590	0.797	0.881
H11	-1.897	1.038	0.879
H12	-1.897	1.038	-0.879
H13	-2.016	3.374	0.000
H14	-0.504	3.131	0.884
H15	-0.504	3.131	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8402	2.7526	4.1588	5.2875	1.3427	2.4302	2.4302	2.9078	2.9078	4.4608	4.4608	6.2385	5.4068	5.4068
C2	1.8402		1.5243	2.5348	3.8987	2.3979	1.0908	1.0908	2.1518	2.1518	2.7577	2.7577	4.7057	4.2160	4.2160
C3	2.7526	1.5243		1.5282	2.5402	3.7323	2.1551	2.1551	1.0949	1.0949	2.1531	2.1531	3.4922	2.7997	2.7997
C4	4.1588	2.5348	1.5282		1.5278	4.9311	2.7788	2.7788	2.1540	2.1540	1.0952	1.0952	2.1771	2.1717	2.1717
C5	5.2875	3.8987	2.5402	1.5278		6.2430	4.1983	4.1983	2.7661	2.7661	2.1569	2.1569	1.0922	1.0932	1.0932
H6	1.3427	2.3979	3.7323	4.9311	6.2430		2.6438	2.6438	4.0105	4.0105	5.0629	5.0629	7.0961	6.4481	6.4481
H7	2.4302	1.0908	2.1551	2.7788	4.1983	2.6438		1.7752	3.0560	2.4925	2.5521	3.1039	4.8799	4.4100	4.7524
H8	2.4302	1.0908	2.1551	2.7788	4.1983	2.6438	1.7752		2.4925	3.0560	3.1039	2.5521	4.8799	4.7524	4.4100
H9	2.9078	2.1518	1.0949	2.1540	2.7661	4.0105	3.0560	2.4925		1.7612	3.0558	2.4983	3.7693	3.1237	2.5777
H10	2.9078	2.1518	1.0949	2.1540	2.7661	4.0105	2.4925	3.0560	1.7612		2.4983	3.0558	3.7693	2.5777	3.1237
H11	4.4608	2.7577	2.1531	1.0952	2.1569	5.0629	2.5521	3.1039	3.0558	2.4983		1.7582	2.4993	2.5139	3.0704
H12	4.4608	2.7577	2.1531	1.0952	2.1569	5.0629	3.1039	2.5521	2.4983	3.0558	1.7582		2.4993	3.0704	2.5139
H13	6.2385	4.7057	3.4922	2.1771	1.0922	7.0961	4.8799	4.8799	3.7693	3.7693	2.4993	2.4993		1.7676	1.7676
H14	5.4068	4.2160	2.7997	2.1717	1.0932	6.4481	4.4100	4.7524	3.1237	2.5777	2.5139	3.0704	1.7676		1.7675
H15	5.4068	4.2160	2.7997	2.1717	1.0932	6.4481	4.7524	4.4100	2.5777	3.1237	3.0704	2.5139	1.7676	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.441	S1	C2	H7	109.345
S1	C2	H8	109.345	C2	S1	H6	96.515
C2	C3	C4	112.277	C2	C3	H9	109.383
C2	C3	H10	109.383	C3	C2	H7	109.886
C3	C2	H8	109.886	C3	C4	C5	112.447
C3	C4	H11	109.204	C3	C4	H12	109.204
C4	C3	H9	109.289	C4	C3	H10	109.289
C4	C5	H13	111.298	C4	C5	H14	110.811
C4	C5	H15	110.811	C5	C4	H11	109.522
C5	C4	H12	109.522	H7	C2	H8	108.922
H9	C3	H10	107.082	H11	C4	H12	106.779
H13	C5	H14	107.957	H13	C5	H15	107.957
H14	C5	H15	107.870

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: QCISD/TZVP

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 C4H9SH (1-Butanethiol)

using model chemistry: QCISD/TZVP

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)