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	hartrees
Energy at 0K	-555.626859
Energy at 298.15K
HF Energy	-554.822834
Nuclear repulsion energy	223.790621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3224	33.86
2	A'	3163	3163	31.98
3	A'	3136	3136	36.45
4	A'	3133	3133	17.41
5	A'	3125	3125	8.17
6	A'	2821	2821	18.85
7	A'	1579	1579	2.68
8	A'	1568	1568	1.43
9	A'	1559	1559	3.13
10	A'	1557	1557	0.08
11	A'	1482	1482	1.82
12	A'	1469	1469	5.67
13	A'	1402	1402	11.89
14	A'	1313	1313	22.71
15	A'	1180	1180	1.44
16	A'	1121	1121	0.37
17	A'	1083	1083	0.17
18	A'	969	969	3.19
19	A'	894	894	1.75
20	A'	792	792	1.79
21	A'	401	401	0.83
22	A'	333	333	0.72
23	A'	157	157	1.35
24	A"	3224	3224	44.19
25	A"	3219	3219	27.27
26	A"	3184	3184	19.58
27	A"	3163	3163	2.25
28	A"	1568	1568	5.55
29	A"	1381	1381	0.16
30	A"	1360	1360	1.11
31	A"	1286	1286	0.33
32	A"	1130	1130	1.22
33	A"	964	964	1.22
34	A"	821	821	0.02
35	A"	759	759	2.40
36	A"	258	258	0.03
37	A"	179	179	15.37
38	A"	114	114	2.08
39	A"	99	99	4.61

Atom	x (Å)	y (Å)	z (Å)
S1	1.390	-1.842	0.000
C2	-0.221	-0.985	0.000
C3	0.000	0.523	0.000
C4	-1.314	1.300	0.000
C5	-1.100	2.810	0.000
H6	0.900	-3.080	0.000
H7	-0.787	-1.275	0.882
H8	-0.787	-1.275	-0.882
H9	0.588	0.803	-0.875
H10	0.588	0.803	0.875
H11	-1.901	1.013	0.874
H12	-1.901	1.013	-0.874
H13	-2.048	3.343	0.000
H14	-0.539	3.121	0.880
H15	-0.539	3.121	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8253	2.7433	4.1454	5.2762	1.3313	2.4165	2.4165	2.8991	2.8991	4.4439	4.4439	6.2209	5.3974	5.3974
C2	1.8253		1.5237	2.5324	3.8947	2.3767	1.0871	1.0871	2.1483	2.1483	2.7526	2.7526	4.6969	4.2112	4.2112
C3	2.7433	1.5237		1.5267	2.5375	3.7137	2.1515	2.1515	1.0910	1.0910	2.1491	2.1491	3.4848	2.7958	2.7958
C4	4.1454	2.5324	1.5267		1.5251	4.9078	2.7720	2.7720	2.1521	2.1521	1.0912	1.0912	2.1705	2.1662	2.1662
C5	5.2762	3.8947	2.5375	1.5251		6.2200	4.1903	4.1903	2.7646	2.7646	2.1527	2.1527	1.0875	1.0885	1.0885
H6	1.3313	2.3767	3.7137	4.9078	6.2200		2.6236	2.6236	3.9923	3.9923	5.0364	5.0364	7.0668	6.4267	6.4267
H7	2.4165	1.0871	2.1515	2.7720	4.1903	2.6236		1.7635	3.0486	2.4912	2.5447	3.0917	4.8669	4.4032	4.7424
H8	2.4165	1.0871	2.1515	2.7720	4.1903	2.6236	1.7635		2.4912	3.0486	3.0917	2.5447	4.8669	4.7424	4.4032
H9	2.8991	2.1483	1.0910	2.1521	2.7646	3.9923	3.0486	2.4912		1.7510	3.0496	2.4979	3.7635	3.1188	2.5782
H10	2.8991	2.1483	1.0910	2.1521	2.7646	3.9923	2.4912	3.0486	1.7510		2.4979	3.0496	3.7635	2.5782	3.1188
H11	4.4439	2.7526	2.1491	1.0912	2.1527	5.0364	2.5447	3.0917	3.0496	2.4979		1.7481	2.4924	2.5100	3.0619
H12	4.4439	2.7526	2.1491	1.0912	2.1527	5.0364	3.0917	2.5447	2.4979	3.0496	1.7481		2.4924	3.0619	2.5100
H13	6.2209	4.6969	3.4848	2.1705	1.0875	7.0668	4.8669	4.8669	3.7635	3.7635	2.4924	2.4924		1.7601	1.7601
H14	5.3974	4.2112	2.7958	2.1662	1.0885	6.4267	4.4032	4.7424	3.1188	2.5782	2.5100	3.0619	1.7601		1.7590
H15	5.3974	4.2112	2.7958	2.1662	1.0885	6.4267	4.7424	4.4032	2.5782	3.1188	3.0619	2.5100	1.7601	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.667	S1	C2	H7	109.516
S1	C2	H8	109.516	C2	S1	H6	96.431
C2	C3	C4	112.236	C2	C3	H9	109.385
C2	C3	H10	109.385	C3	C2	H7	109.858
C3	C2	H8	109.858	C3	C4	C5	112.503
C3	C4	H11	109.229	C3	C4	H12	109.229
C4	C3	H9	109.471	C4	C3	H10	109.471
C4	C5	H13	111.256	C4	C5	H14	110.848
C4	C5	H15	110.848	C5	C4	H11	109.621
C5	C4	H12	109.621	H7	C2	H8	108.405
H9	C3	H10	106.738	H11	C4	H12	106.455
H13	C5	H14	107.976	H13	C5	H15	107.976
H14	C5	H15	107.799

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

using model chemistry: MP3=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: MP3=FULL/6-31G**

States and conformations

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