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	hartrees
Energy at 0K	-555.535754
Energy at 298.15K
HF Energy	-554.822710
Nuclear repulsion energy	223.885850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3019	28.94
2	A'	3147	2947	32.38
3	A'	3126	2928	32.57
4	A'	3122	2924	19.02
5	A'	3115	2917	3.53
6	A'	2826	2647	14.24
7	A'	1569	1469	2.90
8	A'	1557	1458	1.67
9	A'	1546	1448	2.80
10	A'	1545	1447	0.46
11	A'	1466	1373	1.71
12	A'	1448	1356	5.93
13	A'	1387	1299	12.68
14	A'	1300	1217	21.82
15	A'	1174	1100	1.61
16	A'	1118	1047	0.37
17	A'	1079	1011	0.30
18	A'	962	901	3.16
19	A'	887	831	1.71
20	A'	792	742	1.89
21	A'	400	374	0.89
22	A'	332	311	0.80
23	A'	156	146	1.42
24	A"	3221	3016	48.62
25	A"	3214	3010	12.64
26	A"	3181	2979	17.53
27	A"	3162	2961	1.77
28	A"	1560	1461	5.85
29	A"	1372	1285	0.18
30	A"	1352	1266	1.12
31	A"	1278	1197	0.39
32	A"	1124	1053	1.32
33	A"	960	899	1.33
34	A"	819	767	0.02
35	A"	759	711	2.83
36	A"	262	245	0.03
37	A"	180	168	16.80
38	A"	115	107	1.91
39	A"	99	93	5.33

Atom	x (Å)	y (Å)	z (Å)
S1	1.386	-1.841	0.000
C2	-0.225	-0.985	0.000
C3	0.000	0.521	0.000
C4	-1.312	1.300	0.000
C5	-1.092	2.809	0.000
H6	0.900	-3.080	0.000
H7	-0.792	-1.274	0.884
H8	-0.792	-1.274	-0.884
H9	0.589	0.799	-0.877
H10	0.589	0.799	0.877
H11	-1.900	1.014	0.876
H12	-1.900	1.014	-0.876
H13	-2.039	3.347	0.000
H14	-0.530	3.118	0.881
H15	-0.530	3.118	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8238	2.7381	4.1402	5.2686	1.3318	2.4183	2.4183	2.8940	2.8940	4.4401	4.4401	6.2162	5.3887	5.3887
C2	1.8238		1.5224	2.5305	3.8916	2.3779	1.0896	1.0896	2.1485	2.1485	2.7515	2.7515	4.6964	4.2078	4.2078
C3	2.7381	1.5224		1.5257	2.5353	3.7118	2.1518	2.1518	1.0929	1.0929	2.1494	2.1494	3.4849	2.7935	2.7935
C4	4.1402	2.5305	1.5257		1.5244	4.9069	2.7707	2.7707	2.1524	2.1524	1.0930	1.0930	2.1721	2.1662	2.1662
C5	5.2686	3.8916	2.5353	1.5244		6.2167	4.1879	4.1879	2.7629	2.7629	2.1537	2.1537	1.0892	1.0900	1.0900
H6	1.3318	2.3779	3.7118	4.9069	6.2167		2.6282	2.6282	3.9899	3.9899	5.0369	5.0369	7.0671	6.4220	6.4220
H7	2.4183	1.0896	2.1518	2.7707	4.1879	2.6282		1.7680	3.0511	2.4914	2.5421	3.0918	4.8668	4.4000	4.7407
H8	2.4183	1.0896	2.1518	2.7707	4.1879	2.6282	1.7680		2.4914	3.0511	3.0918	2.5421	4.8668	4.7407	4.4000
H9	2.8940	2.1485	1.0929	2.1524	2.7629	3.9899	3.0511	2.4914		1.7547	3.0519	2.4982	3.7639	3.1177	2.5747
H10	2.8940	2.1485	1.0929	2.1524	2.7629	3.9899	2.4914	3.0511	1.7547		2.4982	3.0519	3.7639	2.5747	3.1177
H11	4.4401	2.7515	2.1494	1.0930	2.1537	5.0369	2.5421	3.0918	3.0519	2.4982		1.7514	2.4952	2.5106	3.0641
H12	4.4401	2.7515	2.1494	1.0930	2.1537	5.0369	3.0918	2.5421	2.4982	3.0519	1.7514		2.4952	3.0641	2.5106
H13	6.2162	4.6964	3.4849	2.1721	1.0892	7.0671	4.8668	4.8668	3.7639	3.7639	2.4952	2.4952		1.7625	1.7625
H14	5.3887	4.2078	2.7935	2.1662	1.0900	6.4220	4.4000	4.7407	3.1177	2.5747	2.5106	3.0641	1.7625		1.7616
H15	5.3887	4.2078	2.7935	2.1662	1.0900	6.4220	4.7407	4.4000	2.5747	3.1177	3.0641	2.5106	1.7625	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.495	S1	C2	H7	109.619
S1	C2	H8	109.619	C2	S1	H6	96.553
C2	C3	C4	112.235	C2	C3	H9	109.374
C2	C3	H10	109.374	C3	C2	H7	109.822
C3	C2	H8	109.822	C3	C4	C5	112.450
C3	C4	H11	109.215	C3	C4	H12	109.215
C4	C3	H9	109.457	C4	C3	H10	109.457
C4	C5	H13	111.329	C4	C5	H14	110.816
C4	C5	H15	110.816	C5	C4	H11	109.644
C5	C4	H12	109.644	H7	C2	H8	108.446
H9	C3	H10	106.793	H11	C4	H12	106.493
H13	C5	H14	107.958	H13	C5	H15	107.958
H14	C5	H15	107.825

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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