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	hartrees
Energy at 0K	-555.573086
Energy at 298.15K
HF Energy	-554.837757
Nuclear repulsion energy	222.761877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3028	26.48
2	A'	3101	2947	33.74
3	A'	3085	2932	24.64
4	A'	3082	2929	32.98
5	A'	3076	2924	2.19
6	A'	2783	2645	7.52
7	A'	1508	1433	4.32
8	A'	1497	1422	1.39
9	A'	1487	1413	1.51
10	A'	1485	1412	0.09
11	A'	1416	1346	2.04
12	A'	1401	1332	4.43
13	A'	1334	1268	7.10
14	A'	1248	1187	20.19
15	A'	1150	1093	1.13
16	A'	1109	1054	0.21
17	A'	1070	1016	0.07
18	A'	940	894	1.77
19	A'	865	822	1.78
20	A'	779	740	1.77
21	A'	393	374	0.72
22	A'	327	310	0.74
23	A'	152	144	1.17
24	A"	3183	3025	40.64
25	A"	3170	3013	20.09
26	A"	3143	2987	15.21
27	A"	3124	2969	1.05
28	A"	1500	1425	7.00
29	A"	1332	1266	0.18
30	A"	1310	1245	1.00
31	A"	1235	1173	0.61
32	A"	1081	1027	1.07
33	A"	929	883	1.35
34	A"	798	759	0.00
35	A"	750	713	2.82
36	A"	263	250	0.03
37	A"	195	185	17.10
38	A"	116	110	1.84
39	A"	100	95	3.02

Atom	x (Å)	y (Å)	z (Å)
S1	1.384	-1.849	0.000
C2	-0.234	-0.989	0.000
C3	0.000	0.521	0.000
C4	-1.311	1.310	0.000
C5	-1.080	2.821	0.000
H6	0.890	-3.103	0.000
H7	-0.808	-1.281	0.894
H8	-0.808	-1.281	-0.894
H9	0.599	0.797	-0.887
H10	0.599	0.797	0.887
H11	-1.908	1.024	0.885
H12	-1.908	1.024	-0.885
H13	-2.032	3.375	0.000
H14	-0.508	3.131	0.890
H15	-0.508	3.131	-0.890

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8324	2.7445	4.1524	5.2807	1.3469	2.4347	2.4347	2.8997	2.8997	4.4581	4.4581	6.2419	5.4011	5.4011
C2	1.8324		1.5275	2.5383	3.9028	2.3944	1.1022	1.1022	2.1611	2.1611	2.7634	2.7634	4.7196	4.2234	4.2234
C3	2.7445	1.5275		1.5302	2.5414	3.7313	2.1679	2.1679	1.1052	1.1052	2.1625	2.1625	3.5036	2.8040	2.8040
C4	4.1524	2.5383	1.5302		1.5291	4.9312	2.7866	2.7866	2.1671	2.1671	1.1051	1.1051	2.1874	2.1802	2.1802
C5	5.2807	3.9028	2.5414	1.5291		6.2431	4.2076	4.2076	2.7750	2.7750	2.1677	2.1677	1.1013	1.1024	1.1024
H6	1.3469	2.3944	3.7313	4.9312	6.2431		2.6463	2.6463	4.0103	4.0103	5.0640	5.0640	7.1064	6.4501	6.4501
H7	2.4347	1.1022	2.1679	2.7866	4.2076	2.6463		1.7882	3.0777	2.5102	2.5540	3.1127	4.8966	4.4221	4.7685
H8	2.4347	1.1022	2.1679	2.7866	4.2076	2.6463	1.7882		2.5102	3.0777	3.1127	2.5540	4.8966	4.7685	4.4221
H9	2.8997	2.1611	1.1052	2.1671	2.7750	4.0103	3.0777	2.5102		1.7734	3.0780	2.5168	3.7883	3.1347	2.5824
H10	2.8997	2.1611	1.1052	2.1671	2.7750	4.0103	2.5102	3.0777	1.7734		2.5168	3.0780	3.7883	2.5824	3.1347
H11	4.4581	2.7634	2.1625	1.1051	2.1677	5.0640	2.5540	3.1127	3.0780	2.5168		1.7704	2.5151	2.5293	3.0902
H12	4.4581	2.7634	2.1625	1.1051	2.1677	5.0640	3.1127	2.5540	2.5168	3.0780	1.7704		2.5151	3.0902	2.5293
H13	6.2419	4.7196	3.5036	2.1874	1.1013	7.1064	4.8966	4.8966	3.7883	3.7883	2.5151	2.5151		1.7818	1.7818
H14	5.4011	4.2234	2.8040	2.1802	1.1024	6.4501	4.4221	4.7685	3.1347	2.5824	2.5293	3.0902	1.7818		1.7804
H15	5.4011	4.2234	2.8040	2.1802	1.1024	6.4501	4.7685	4.4221	2.5824	3.1347	3.0902	2.5293	1.7818	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.205	S1	C2	H7	109.597
S1	C2	H8	109.597	C2	S1	H6	96.529
C2	C3	C4	112.231	C2	C3	H9	109.294
C2	C3	H10	109.294	C3	C2	H7	110.002
C3	C2	H8	110.002	C3	C4	C5	112.345
C3	C4	H11	109.225	C3	C4	H12	109.225
C4	C3	H9	109.581	C4	C3	H10	109.581
C4	C5	H13	111.483	C4	C5	H14	110.845
C4	C5	H15	110.845	C5	C4	H11	109.707
C5	C4	H12	109.707	H7	C2	H8	108.424
H9	C3	H10	106.704	H11	C4	H12	106.456
H13	C5	H14	107.906	H13	C5	H15	107.906
H14	C5	H15	107.703

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

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

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