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	hartrees
Energy at 0K	-555.624854
Energy at 298.15K
HF Energy	-554.837309
Nuclear repulsion energy	221.890400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3015	32.91
2	A'	3085	2952	33.84
3	A'	3063	2931	30.93
4	A'	3061	2929	21.97
5	A'	3056	2923	14.18
6	A'	2743	2624	12.67
7	A'	1512	1446	3.43
8	A'	1501	1436	1.02
9	A'	1494	1429	1.31
10	A'	1491	1426	0.32
11	A'	1431	1369	2.43
12	A'	1417	1356	3.65
13	A'	1349	1290	6.35
14	A'	1260	1206	21.65
15	A'	1150	1101	0.84
16	A'	1104	1056	0.22
17	A'	1065	1019	0.01
18	A'	942	901	1.50
19	A'	869	832	1.72
20	A'	773	740	1.70
21	A'	393	376	0.66
22	A'	326	312	0.63
23	A'	153	146	1.07
24	A"	3148	3012	74.52
25	A"	3144	3008	0.69
26	A"	3113	2978	16.51
27	A"	3093	2959	1.90
28	A"	1500	1435	5.93
29	A"	1335	1278	0.14
30	A"	1314	1257	0.99
31	A"	1240	1186	0.45
32	A"	1084	1037	1.01
33	A"	931	891	1.08
34	A"	798	763	0.00
35	A"	746	714	2.12
36	A"	256	245	0.02
37	A"	189	180	15.21
38	A"	113	108	1.59
39	A"	97	93	3.05

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.860	0.000
C2	-0.231	-0.991	0.000
C3	0.000	0.525	0.000
C4	-1.316	1.316	0.000
C5	-1.089	2.833	0.000
H6	0.892	-3.116	0.000
H7	-0.806	-1.286	0.895
H8	-0.806	-1.286	-0.895
H9	0.600	0.804	-0.888
H10	0.600	0.804	0.888
H11	-1.915	1.029	0.887
H12	-1.915	1.029	-0.887
H13	-2.047	3.383	0.000
H14	-0.518	3.147	0.893
H15	-0.518	3.147	-0.893

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8396	2.7605	4.1728	5.3082	1.3512	2.4408	2.4408	2.9168	2.9168	4.4787	4.4787	6.2695	5.4321	5.4321
C2	1.8396		1.5331	2.5494	3.9194	2.4031	1.1043	1.1043	2.1678	2.1678	2.7755	2.7755	4.7360	4.2428	4.2428
C3	2.7605	1.5331		1.5355	2.5527	3.7480	2.1749	2.1749	1.1076	1.1076	2.1695	2.1695	3.5157	2.8180	2.8180
C4	4.1728	2.5494	1.5355		1.5342	4.9511	2.7984	2.7984	2.1733	2.1733	1.1078	1.1078	2.1925	2.1879	2.1879
C5	5.3082	3.9194	2.5527	1.5342		6.2702	4.2249	4.2249	2.7863	2.7863	2.1730	2.1730	1.1043	1.1056	1.1056
H6	1.3512	2.4031	3.7480	4.9511	6.2702		2.6519	2.6519	4.0291	4.0291	5.0837	5.0837	7.1323	6.4811	6.4811
H7	2.4408	1.1043	2.1749	2.7984	4.2249	2.6519		1.7901	3.0861	2.5187	2.5669	3.1248	4.9132	4.4424	4.7886
H8	2.4408	1.1043	2.1749	2.7984	4.2249	2.6519	1.7901		2.5187	3.0861	3.1248	2.5669	4.9132	4.7886	4.4424
H9	2.9168	2.1678	1.1076	2.1733	2.7863	4.0291	3.0861	2.5187		1.7765	3.0864	2.5248	3.8014	3.1486	2.5965
H10	2.9168	2.1678	1.1076	2.1733	2.7863	4.0291	2.5187	3.0861	1.7765		2.5248	3.0864	3.8014	2.5965	3.1486
H11	4.4787	2.7755	2.1695	1.1078	2.1730	5.0837	2.5669	3.1248	3.0864	2.5248		1.7740	2.5186	2.5369	3.0989
H12	4.4787	2.7755	2.1695	1.1078	2.1730	5.0837	3.1248	2.5669	2.5248	3.0864	1.7740		2.5186	3.0989	2.5369
H13	6.2695	4.7360	3.5157	2.1925	1.1043	7.1323	4.9132	4.9132	3.8014	3.8014	2.5186	2.5186		1.7866	1.7866
H14	5.4321	4.2428	2.8180	2.1879	1.1056	6.4811	4.4424	4.7886	3.1486	2.5965	2.5369	3.0989	1.7866		1.7855
H15	5.4321	4.2428	2.8180	2.1879	1.1056	6.4811	4.7886	4.4424	2.5965	3.1486	3.0989	2.5369	1.7866	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.532	S1	C2	H7	109.462
S1	C2	H8	109.462	C2	S1	H6	96.524
C2	C3	C4	112.358	C2	C3	H9	109.290
C2	C3	H10	109.290	C3	C2	H7	110.036
C3	C2	H8	110.036	C3	C4	C5	112.523
C3	C4	H11	109.254	C3	C4	H12	109.254
C4	C3	H9	109.553	C4	C3	H10	109.553
C4	C5	H13	111.355	C4	C5	H14	110.916
C4	C5	H15	110.916	C5	C4	H11	109.615
C5	C4	H12	109.615	H7	C2	H8	108.292
H9	C3	H10	106.632	H11	C4	H12	106.392
H13	C5	H14	107.898	H13	C5	H15	107.898
H14	C5	H15	107.707

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

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

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