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	hartrees
Energy at 0K	-555.547745
Energy at 298.15K
HF Energy	-554.804152
Nuclear repulsion energy	223.097613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	2986	34.92
2	A'	3093	2938	32.36
3	A'	3067	2913	33.70
4	A'	3063	2909	14.78
5	A'	3054	2901	12.37
6	A'	2714	2578	29.21
7	A'	1565	1486	4.37
8	A'	1552	1474	1.31
9	A'	1546	1469	3.29
10	A'	1543	1465	0.65
11	A'	1471	1397	3.00
12	A'	1456	1383	5.48
13	A'	1391	1321	12.27
14	A'	1304	1238	18.70
15	A'	1172	1113	2.02
16	A'	1113	1058	0.40
17	A'	1076	1022	0.28
18	A'	960	912	3.28
19	A'	884	840	1.76
20	A'	784	744	1.89
21	A'	402	382	0.90
22	A'	333	316	0.76
23	A'	158	150	1.43
24	A"	3148	2990	40.72
25	A"	3140	2982	31.53
26	A"	3107	2951	16.90
27	A"	3085	2931	3.32
28	A"	1551	1473	6.83
29	A"	1368	1299	0.15
30	A"	1349	1281	1.05
31	A"	1276	1212	0.40
32	A"	1123	1067	1.25
33	A"	961	912	1.53
34	A"	819	778	0.02
35	A"	757	719	3.35
36	A"	257	244	0.04
37	A"	189	179	17.79
38	A"	116	110	2.36
39	A"	101	96	3.72

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.843	0.000
C2	-0.223	-0.987	0.000
C3	0.000	0.523	0.000
C4	-1.316	1.301	0.000
C5	-1.100	2.813	0.000
H6	0.904	-3.099	0.000
H7	-0.793	-1.280	0.888
H8	-0.793	-1.280	-0.888
H9	0.593	0.805	-0.882
H10	0.593	0.805	0.882
H11	-1.909	1.012	0.880
H12	-1.909	1.012	-0.880
H13	-2.055	3.352	0.000
H14	-0.536	3.129	0.886
H15	-0.536	3.129	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8289	2.7456	4.1502	5.2820	1.3478	2.4259	2.4259	2.9030	2.9030	4.4531	4.4531	6.2354	5.4059	5.4059
C2	1.8289		1.5261	2.5353	3.9000	2.3943	1.0955	1.0955	2.1569	2.1569	2.7592	2.7592	4.7098	4.2213	4.2213
C3	2.7456	1.5261		1.5291	2.5411	3.7332	2.1610	2.1610	1.0993	1.0993	2.1584	2.1584	3.4969	2.8040	2.8040
C4	4.1502	2.5353	1.5291		1.5279	4.9284	2.7792	2.7792	2.1609	2.1609	1.0997	1.0997	2.1803	2.1763	2.1763
C5	5.2820	3.9000	2.5411	1.5279		6.2431	4.2001	4.2001	2.7714	2.7714	2.1616	2.1616	1.0964	1.0972	1.0972
H6	1.3478	2.3943	3.7332	4.9284	6.2431		2.6416	2.6416	4.0142	4.0142	5.0588	5.0588	7.0976	6.4533	6.4533
H7	2.4259	1.0955	2.1610	2.7792	4.2001	2.6416		1.7764	3.0661	2.5037	2.5496	3.1029	4.8826	4.4164	4.7596
H8	2.4259	1.0955	2.1610	2.7792	4.2001	2.6416	1.7764		2.5037	3.0661	3.1029	2.5496	4.8826	4.7596	4.4164
H9	2.9030	2.1569	1.0993	2.1609	2.7714	4.0142	3.0661	2.5037		1.7636	3.0673	2.5105	3.7791	3.1308	2.5837
H10	2.9030	2.1569	1.0993	2.1609	2.7714	4.0142	2.5037	3.0661	1.7636		2.5105	3.0673	3.7791	2.5837	3.1308
H11	4.4531	2.7592	2.1584	1.0997	2.1616	5.0588	2.5496	3.1029	3.0673	2.5105		1.7608	2.5042	2.5228	3.0799
H12	4.4531	2.7592	2.1584	1.0997	2.1616	5.0588	3.1029	2.5496	2.5105	3.0673	1.7608		2.5042	3.0799	2.5228
H13	6.2354	4.7098	3.4969	2.1803	1.0964	7.0976	4.8826	4.8826	3.7791	3.7791	2.5042	2.5042		1.7734	1.7734
H14	5.4059	4.2213	2.8040	2.1763	1.0972	6.4533	4.4164	4.7596	3.1308	2.5837	2.5228	3.0799	1.7734		1.7726
H15	5.4059	4.2213	2.8040	2.1763	1.0972	6.4533	4.7596	4.4164	2.5837	3.1308	3.0799	2.5228	1.7734	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.516	S1	C2	H7	109.537
S1	C2	H8	109.537	C2	S1	H6	96.657
C2	C3	C4	112.166	C2	C3	H9	109.408
C2	C3	H10	109.408	C3	C2	H7	109.949
C3	C2	H8	109.949	C3	C4	C5	112.451
C3	C4	H11	109.296	C3	C4	H12	109.296
C4	C3	H9	109.518	C4	C3	H10	109.518
C4	C5	H13	111.302	C4	C5	H14	110.933
C4	C5	H15	110.933	C5	C4	H11	109.621
C5	C4	H12	109.621	H7	C2	H8	108.336
H9	C3	H10	106.669	H11	C4	H12	106.370
H13	C5	H14	107.884	H13	C5	H15	107.884
H14	C5	H15	107.754

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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