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	hartrees
Energy at 0K	-555.668912
Energy at 298.15K
HF Energy	-554.837051
Nuclear repulsion energy	221.731357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3133	3004
2	A'	3061	2936
3	A'	3044	2919
4	A'	3038	2913
5	A'	3032	2908
6	A'	2720	2608
7	A'	1500	1439
8	A'	1490	1429
9	A'	1481	1420
10	A'	1479	1418
11	A'	1414	1356
12	A'	1400	1343
13	A'	1331	1276
14	A'	1243	1192
15	A'	1138	1092
16	A'	1094	1049
17	A'	1054	1011
18	A'	931	893
19	A'	857	822
20	A'	756	725
21	A'	389	373
22	A'	322	309
23	A'	150	144
24	A"	3127	2999
25	A"	3121	2993
26	A"	3089	2963
27	A"	3070	2944
28	A"	1490	1429
29	A"	1323	1269
30	A"	1301	1248
31	A"	1228	1177
32	A"	1070	1026
33	A"	921	883
34	A"	790	758
35	A"	740	710
36	A"	254	244
37	A"	188	180
38	A"	114	109
39	A"	98	94

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.863	0.000
C2	-0.236	-0.991	0.000
C3	0.000	0.524	0.000
C4	-1.314	1.319	0.000
C5	-1.082	2.837	0.000
H6	0.884	-3.118	0.000
H7	-0.812	-1.286	0.897
H8	-0.812	-1.286	-0.897
H9	0.601	0.802	-0.890
H10	0.601	0.802	0.890
H11	-1.914	1.034	0.888
H12	-1.914	1.034	-0.888
H13	-2.037	3.391	0.000
H14	-0.508	3.147	0.894
H15	-0.508	3.147	-0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8440	2.7615	4.1750	5.3089	1.3526	2.4450	2.4450	2.9170	2.9170	4.4818	4.4818	6.2720	5.4306	5.4306
C2	1.8440		1.5336	2.5493	3.9197	2.4039	1.1055	1.1055	2.1692	2.1692	2.7756	2.7756	4.7376	4.2420	4.2420
C3	2.7615	1.5336		1.5361	2.5528	3.7478	2.1771	2.1771	1.1087	1.1087	2.1707	2.1707	3.5170	2.8169	2.8169
C4	4.1750	2.5493	1.5361		1.5350	4.9518	2.8006	2.8006	2.1744	2.1744	1.1089	1.1089	2.1943	2.1885	2.1885
C5	5.3089	3.9197	2.5528	1.5350		6.2704	4.2274	4.2274	2.7865	2.7865	2.1748	2.1748	1.1049	1.1064	1.1064
H6	1.3526	2.4039	3.7478	4.9518	6.2704		2.6525	2.6525	4.0289	4.0289	5.0849	5.0849	7.1343	6.4794	6.4794
H7	2.4450	1.1055	2.1771	2.8006	4.2274	2.6525		1.7933	3.0893	2.5206	2.5685	3.1278	4.9172	4.4432	4.7903
H8	2.4450	1.1055	2.1771	2.8006	4.2274	2.6525	1.7933		2.5206	3.0893	3.1278	2.5685	4.9172	4.7903	4.4432
H9	2.9170	2.1692	1.1087	2.1744	2.7865	4.0289	3.0893	2.5206		1.7790	3.0886	2.5257	3.8024	3.1481	2.5944
H10	2.9170	2.1692	1.1087	2.1744	2.7865	4.0289	2.5206	3.0893	1.7790		2.5257	3.0886	3.8024	2.5944	3.1481
H11	4.4818	2.7756	2.1707	1.1089	2.1748	5.0849	2.5685	3.1278	3.0886	2.5257		1.7765	2.5216	2.5378	3.1008
H12	4.4818	2.7756	2.1707	1.1089	2.1748	5.0849	3.1278	2.5685	2.5257	3.0886	1.7765		2.5216	3.1008	2.5378
H13	6.2720	4.7376	3.5170	2.1943	1.1049	7.1343	4.9172	4.9172	3.8024	3.8024	2.5216	2.5216		1.7881	1.7881
H14	5.4306	4.2420	2.8169	2.1885	1.1064	6.4794	4.4432	4.7903	3.1481	2.5944	2.5378	3.1008	1.7881		1.7872
H15	5.4306	4.2420	2.8169	2.1885	1.1064	6.4794	4.7903	4.4432	2.5944	3.1481	3.1008	2.5378	1.7881	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.344	S1	C2	H7	109.424
S1	C2	H8	109.424	C2	S1	H6	96.317
C2	C3	C4	112.296	C2	C3	H9	109.304
C2	C3	H10	109.304	C3	C2	H7	110.109
C3	C2	H8	110.109	C3	C4	C5	112.448
C3	C4	H11	109.242	C3	C4	H12	109.242
C4	C3	H9	109.541	C4	C3	H10	109.541
C4	C5	H13	111.403	C4	C5	H14	110.851
C4	C5	H15	110.851	C5	C4	H11	109.634
C5	C4	H12	109.634	H7	C2	H8	108.411
H9	C3	H10	106.696	H11	C4	H12	106.460
H13	C5	H14	107.926	H13	C5	H15	107.926
H14	C5	H15	107.735

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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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(T)=FULL/cc-pVDZ

States and conformations

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