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	hartrees
Energy at 0K	-555.605140
Energy at 298.15K
HF Energy	-554.822656
Nuclear repulsion energy	223.261534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	2999	37.85
2	A'	3127	2944	35.33
3	A'	3101	2920	38.02
4	A'	3098	2917	15.52
5	A'	3091	2910	12.02
6	A'	2775	2613	22.16
7	A'	1570	1478	2.07
8	A'	1558	1467	1.30
9	A'	1549	1458	3.16
10	A'	1547	1457	0.16
11	A'	1473	1387	1.30
12	A'	1459	1373	5.77
13	A'	1393	1312	11.71
14	A'	1305	1228	24.46
15	A'	1172	1104	1.28
16	A'	1112	1046	0.37
17	A'	1074	1011	0.16
18	A'	962	906	2.90
19	A'	888	836	1.68
20	A'	782	736	2.10
21	A'	399	376	0.80
22	A'	331	311	0.73
23	A'	156	147	1.31
24	A"	3187	3000	52.95
25	A"	3180	2994	27.37
26	A"	3147	2963	18.39
27	A"	3126	2943	2.95
28	A"	1558	1467	4.97
29	A"	1372	1292	0.16
30	A"	1352	1273	1.08
31	A"	1278	1203	0.28
32	A"	1123	1057	1.20
33	A"	959	903	1.09
34	A"	817	769	0.02
35	A"	755	711	2.09
36	A"	257	242	0.03
37	A"	177	167	14.91
38	A"	114	107	1.97
39	A"	99	93	4.43

Atom	x (Å)	y (Å)	z (Å)
S1	1.392	-1.847	0.000
C2	-0.223	-0.986	0.000
C3	0.000	0.524	0.000
C4	-1.316	1.304	0.000
C5	-1.100	2.816	0.000
H6	0.900	-3.088	0.000
H7	-0.791	-1.278	0.884
H8	-0.791	-1.278	-0.884
H9	0.590	0.804	-0.878
H10	0.590	0.804	0.878
H11	-1.905	1.017	0.877
H12	-1.905	1.017	-0.877
H13	-2.050	3.352	0.000
H14	-0.538	3.129	0.882
H15	-0.538	3.129	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8302	2.7495	4.1546	5.2876	1.3352	2.4231	2.4231	2.9055	2.9055	4.4545	4.4545	6.2351	5.4098	5.4098
C2	1.8302		1.5266	2.5374	3.9025	2.3832	1.0904	1.0904	2.1531	2.1531	2.7587	2.7587	4.7070	4.2207	4.2207
C3	2.7495	1.5266		1.5296	2.5427	3.7227	2.1571	2.1571	1.0941	1.0941	2.1543	2.1543	3.4927	2.8026	2.8026
C4	4.1546	2.5374	1.5296		1.5280	4.9194	2.7786	2.7786	2.1570	2.1570	1.0944	1.0944	2.1755	2.1716	2.1716
C5	5.2876	3.9025	2.5427	1.5280		6.2342	4.1998	4.1998	2.7707	2.7707	2.1574	2.1574	1.0908	1.0918	1.0918
H6	1.3352	2.3832	3.7227	4.9194	6.2342		2.6304	2.6304	4.0019	4.0019	5.0488	5.0488	7.0835	6.4422	6.4422
H7	2.4231	1.0904	2.1571	2.7786	4.1998	2.6304		1.7683	3.0568	2.4978	2.5508	3.0995	4.8782	4.4141	4.7543
H8	2.4231	1.0904	2.1571	2.7786	4.1998	2.6304	1.7683		2.4978	3.0568	3.0995	2.5508	4.8782	4.7543	4.4141
H9	2.9055	2.1531	1.0941	2.1570	2.7707	4.0019	3.0568	2.4978		1.7559	3.0576	2.5041	3.7726	3.1268	2.5844
H10	2.9055	2.1531	1.0941	2.1570	2.7707	4.0019	2.4978	3.0568	1.7559		2.5041	3.0576	3.7726	2.5844	3.1268
H11	4.4545	2.7587	2.1543	1.0944	2.1574	5.0488	2.5508	3.0995	3.0576	2.5041		1.7531	2.4979	2.5161	3.0698
H12	4.4545	2.7587	2.1543	1.0944	2.1574	5.0488	3.0995	2.5508	2.5041	3.0576	1.7531		2.4979	3.0698	2.5161
H13	6.2351	4.7070	3.4927	2.1755	1.0908	7.0835	4.8782	4.8782	3.7726	3.7726	2.4979	2.4979		1.7651	1.7651
H14	5.4098	4.2207	2.8026	2.1716	1.0918	6.4422	4.4141	4.7543	3.1268	2.5844	2.5161	3.0698	1.7651		1.7642
H15	5.4098	4.2207	2.8026	2.1716	1.0918	6.4422	4.7543	4.4141	2.5844	3.1268	3.0698	2.5161	1.7651	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.655	S1	C2	H7	109.503
S1	C2	H8	109.503	C2	S1	H6	96.429
C2	C3	C4	112.248	C2	C3	H9	109.378
C2	C3	H10	109.378	C3	C2	H7	109.903
C3	C2	H8	109.903	C3	C4	C5	112.526
C3	C4	H11	109.245	C3	C4	H12	109.245
C4	C3	H9	109.476	C4	C3	H10	109.476
C4	C5	H13	111.255	C4	C5	H14	110.878
C4	C5	H15	110.878	C5	C4	H11	109.602
C5	C4	H12	109.602	H7	C2	H8	108.353
H9	C3	H10	106.729	H11	C4	H12	106.434
H13	C5	H14	107.945	H13	C5	H15	107.945
H14	C5	H15	107.798

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

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

using model chemistry: QCISD/6-31G**

States and conformations

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