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	hartrees
Energy at 0K	-552.479427
Energy at 298.15K
HF Energy	-551.983366
Nuclear repulsion energy	218.495295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3095	3002
2	A'	3072	2979
3	A'	3032	2941
4	A'	3024	2933
5	A'	3019	2928
6	A'	2386	2313
7	A'	1583	1535
8	A'	1572	1525
9	A'	1564	1516
10	A'	1548	1501
11	A'	1474	1429
12	A'	1416	1374
13	A'	1379	1337
14	A'	1293	1254
15	A'	1142	1108
16	A'	1042	1011
17	A'	1000	969
18	A'	914	886
19	A'	812	788
20	A'	687	666
21	A'	392	380
22	A'	312	303
23	A'	151	146
24	A"	3135	3041
25	A"	3097	3003
26	A"	3077	2984
27	A"	3051	2959
28	A"	1579	1532
29	A"	1378	1337
30	A"	1359	1318
31	A"	1279	1241
32	A"	1110	1077
33	A"	956	927
34	A"	812	788
35	A"	754	731
36	A"	250	242
37	A"	169	163
38	A"	115	111
39	A"	99	96

Atom	x (Å)	y (Å)	z (Å)
S1	1.394	-1.923	0.000
C2	-0.287	-0.978	0.000
C3	0.000	0.540	0.000
C4	-1.321	1.362	0.000
C5	-1.045	2.894	0.000
H6	0.860	-3.197	0.000
H7	-0.844	-1.268	0.899
H8	-0.844	-1.268	-0.899
H9	0.593	0.802	-0.890
H10	0.593	0.802	0.890
H11	-1.914	1.092	0.889
H12	-1.914	1.092	-0.889
H13	-1.986	3.462	0.000
H14	-0.467	3.176	0.892
H15	-0.467	3.176	-0.892

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9291	2.8302	4.2623	5.3990	1.3817	2.4994	2.4994	2.9761	2.9761	4.5637	4.5637	6.3580	5.5007	5.5007
C2	1.9291		1.5450	2.5584	3.9452	2.4977	1.0960	1.0960	2.1762	2.1762	2.7789	2.7789	4.7538	4.2525	4.2525
C3	2.8302	1.5450		1.5563	2.5752	3.8344	2.1881	2.1881	1.1012	1.1012	2.1815	2.1815	3.5330	2.8217	2.8217
C4	4.2623	2.5584	1.5563		1.5564	5.0538	2.8199	2.8199	2.1846	2.1846	1.1019	1.1019	2.2025	2.1948	2.1948
C5	5.3990	3.9452	2.5752	1.5564		6.3813	4.2621	4.2621	2.8021	2.8021	2.1889	2.1889	1.0995	1.1001	1.1001
H6	1.3817	2.4977	3.8344	5.0538	6.3813		2.7259	2.7259	4.1051	4.1051	5.1845	5.1845	7.2413	6.5701	6.5701
H7	2.4994	1.0960	2.1881	2.8199	4.2621	2.7259		1.7973	3.0899	2.5197	2.5913	3.1480	4.9479	4.4597	4.8059
H8	2.4994	1.0960	2.1881	2.8199	4.2621	2.7259	1.7973		2.5197	3.0899	3.1480	2.5913	4.9479	4.8059	4.4597
H9	2.9761	2.1762	1.1012	2.1846	2.8021	4.1051	3.0899	2.5197		1.7797	3.0881	2.5244	3.8108	3.1522	2.6000
H10	2.9761	2.1762	1.1012	2.1846	2.8021	4.1051	2.5197	3.0899	1.7797		2.5244	3.0881	3.8108	2.6000	3.1522
H11	4.5637	2.7789	2.1815	1.1019	2.1889	5.1845	2.5913	3.1480	3.0881	2.5244		1.7777	2.5320	2.5373	3.1000
H12	4.5637	2.7789	2.1815	1.1019	2.1889	5.1845	3.1480	2.5913	2.5244	3.0881	1.7777		2.5320	3.1000	2.5373
H13	6.3580	4.7538	3.5330	2.2025	1.0995	7.2413	4.9479	4.9479	3.8108	3.8108	2.5320	2.5320		1.7852	1.7852
H14	5.5007	4.2525	2.8217	2.1948	1.1001	6.5701	4.4597	4.8059	3.1522	2.6000	2.5373	3.1000	1.7852		1.7845
H15	5.5007	4.2525	2.8217	2.1948	1.1001	6.5701	4.8059	4.4597	2.6000	3.1522	3.1000	2.5373	1.7852	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.604	S1	C2	H7	108.254
S1	C2	H8	108.254	C2	S1	H6	96.549
C2	C3	C4	111.165	C2	C3	H9	109.503
C2	C3	H10	109.503	C3	C2	H7	110.743
C3	C2	H8	110.743	C3	C4	C5	111.648
C3	C4	H11	109.105	C3	C4	H12	109.105
C4	C3	H9	109.390	C4	C3	H10	109.390
C4	C5	H13	110.876	C4	C5	H14	110.237
C4	C5	H15	110.237	C5	C4	H11	109.675
C5	C4	H12	109.675	H7	C2	H8	110.160
H9	C3	H10	107.824	H11	C4	H12	107.539
H13	C5	H14	108.509	H13	C5	H15	108.509
H14	C5	H15	108.406

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

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

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