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	hartrees
Energy at 0K	-552.470737
Energy at 298.15K
HF Energy	-551.983744
Nuclear repulsion energy	218.850271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3016	31.57
2	A'	3088	3002	17.56
3	A'	3045	2961	19.30
4	A'	3035	2951	15.00
5	A'	3032	2948	11.95
6	A'	2384	2318	43.35
7	A'	1587	1543	6.72
8	A'	1577	1533	2.10
9	A'	1569	1525	0.58
10	A'	1554	1511	3.52
11	A'	1480	1439	3.31
12	A'	1427	1387	3.13
13	A'	1389	1351	11.50
14	A'	1305	1269	22.29
15	A'	1150	1118	4.64
16	A'	1054	1024	1.84
17	A'	1010	982	1.24
18	A'	923	897	2.40
19	A'	824	801	3.25
20	A'	701	681	3.54
21	A'	396	385	1.33
22	A'	317	308	1.23
23	A'	153	148	1.88
24	A"	3148	3061	19.23
25	A"	3105	3019	48.69
26	A"	3086	3001	3.45
27	A"	3061	2977	1.95
28	A"	1582	1538	6.98
29	A"	1385	1346	0.03
30	A"	1365	1327	0.79
31	A"	1285	1249	0.38
32	A"	1118	1087	0.15
33	A"	961	935	1.75
34	A"	817	794	0.02
35	A"	756	735	5.07
36	A"	250	243	0.00
37	A"	171	167	20.37
38	A"	116	112	6.39
39	A"	97	94	2.71

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.918	0.000
C2	-0.283	-0.979	0.000
C3	0.000	0.539	0.000
C4	-1.320	1.358	0.000
C5	-1.047	2.888	0.000
H6	0.861	-3.193	0.000
H7	-0.840	-1.268	0.897
H8	-0.840	-1.268	-0.897
H9	0.593	0.801	-0.889
H10	0.593	0.801	0.889
H11	-1.913	1.088	0.888
H12	-1.913	1.088	-0.888
H13	-1.989	3.454	0.000
H14	-0.470	3.173	0.891
H15	-0.470	3.173	-0.891

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9218	2.8241	4.2539	5.3902	1.3817	2.4930	2.4930	2.9702	2.9702	4.5554	4.5554	6.3480	5.4935	5.4935
C2	1.9218		1.5435	2.5565	3.9415	2.4923	1.0948	1.0948	2.1737	2.1737	2.7772	2.7772	4.7495	4.2499	4.2499
C3	2.8241	1.5435		1.5539	2.5724	3.8294	2.1851	2.1851	1.1002	1.1002	2.1790	2.1790	3.5293	2.8201	2.8201
C4	4.2539	2.5565	1.5539		1.5541	5.0466	2.8164	2.8164	2.1820	2.1820	1.1010	1.1010	2.1999	2.1930	2.1930
C5	5.3902	3.9415	2.5724	1.5541		6.3732	4.2569	4.2569	2.7995	2.7995	2.1860	2.1860	1.0989	1.0994	1.0994
H6	1.3817	2.4923	3.8294	5.0466	6.3732		2.7208	2.7208	4.1002	4.1002	5.1772	5.1772	7.2319	6.5638	6.5638
H7	2.4930	1.0948	2.1851	2.8164	4.2569	2.7208		1.7945	3.0861	2.5168	2.5885	3.1443	4.9418	4.4559	4.8015
H8	2.4930	1.0948	2.1851	2.8164	4.2569	2.7208	1.7945		2.5168	3.0861	3.1443	2.5885	4.9418	4.8015	4.4559
H9	2.9702	2.1737	1.1002	2.1820	2.7995	4.1002	3.0861	2.5168		1.7776	3.0850	2.5222	3.8074	3.1502	2.5990
H10	2.9702	2.1737	1.1002	2.1820	2.7995	4.1002	2.5168	3.0861	1.7776		2.5222	3.0850	3.8074	2.5990	3.1502
H11	4.5554	2.7772	2.1790	1.1010	2.1860	5.1772	2.5885	3.1443	3.0850	2.5222		1.7755	2.5283	2.5353	3.0973
H12	4.5554	2.7772	2.1790	1.1010	2.1860	5.1772	3.1443	2.5885	2.5222	3.0850	1.7755		2.5283	3.0973	2.5353
H13	6.3480	4.7495	3.5293	2.1999	1.0989	7.2319	4.9418	4.9418	3.8074	3.8074	2.5283	2.5283		1.7838	1.7838
H14	5.4935	4.2499	2.8201	2.1930	1.0994	6.5638	4.4559	4.8015	3.1502	2.5990	2.5353	3.0973	1.7838		1.7829
H15	5.4935	4.2499	2.8201	2.1930	1.0994	6.5638	4.8015	4.4559	2.5990	3.1502	3.0973	2.5353	1.7838	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.678	S1	C2	H7	108.328
S1	C2	H8	108.328	C2	S1	H6	96.584
C2	C3	C4	111.253	C2	C3	H9	109.471
C2	C3	H10	109.471	C3	C2	H7	110.679
C3	C2	H8	110.679	C3	C4	C5	111.714
C3	C4	H11	109.128	C3	C4	H12	109.128
C4	C3	H9	109.403	C4	C3	H10	109.403
C4	C5	H13	110.868	C4	C5	H14	110.296
C4	C5	H15	110.296	C5	C4	H11	109.652
C5	C4	H12	109.652	H7	C2	H8	110.073
H9	C3	H10	107.770	H11	C4	H12	107.468
H13	C5	H14	108.476	H13	C5	H15	108.476
H14	C5	H15	108.356

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

using model chemistry: CCD/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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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: CCD/3-21G

States and conformations

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