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	hartrees
Energy at 0K	-555.644818
Energy at 298.15K
HF Energy	-554.837446
Nuclear repulsion energy	222.039787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3147	34.25
2	A'	3083	3083	34.12
3	A'	3061	3061	28.59
4	A'	3058	3058	23.65
5	A'	3052	3052	17.47
6	A'	2740	2740	13.75
7	A'	1512	1512	3.34
8	A'	1501	1501	0.94
9	A'	1494	1494	1.43
10	A'	1491	1491	0.28
11	A'	1430	1430	2.35
12	A'	1416	1416	3.76
13	A'	1347	1347	6.34
14	A'	1258	1258	22.78
15	A'	1150	1150	0.84
16	A'	1104	1104	0.23
17	A'	1065	1065	0.01
18	A'	942	942	1.49
19	A'	869	869	1.71
20	A'	768	768	2.05
21	A'	393	393	0.63
22	A'	326	326	0.67
23	A'	152	152	1.08
24	A"	3144	3144	76.42
25	A"	3141	3141	0.73
26	A"	3108	3108	17.14
27	A"	3088	3088	2.27
28	A"	1500	1500	5.89
29	A"	1335	1335	0.15
30	A"	1313	1313	0.98
31	A"	1239	1239	0.45
32	A"	1082	1082	1.02
33	A"	930	930	1.08
34	A"	797	797	0.00
35	A"	746	746	2.09
36	A"	257	257	0.02
37	A"	190	190	15.15
38	A"	114	114	1.60
39	A"	98	98	2.95

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.859	0.000
C2	-0.232	-0.990	0.000
C3	0.000	0.524	0.000
C4	-1.314	1.316	0.000
C5	-1.086	2.832	0.000
H6	0.890	-3.115	0.000
H7	-0.807	-1.285	0.895
H8	-0.807	-1.285	-0.895
H9	0.600	0.802	-0.888
H10	0.600	0.802	0.888
H11	-1.913	1.030	0.886
H12	-1.913	1.030	-0.886
H13	-2.042	3.383	0.000
H14	-0.514	3.145	0.892
H15	-0.514	3.145	-0.892

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8393	2.7583	4.1696	5.3037	1.3506	2.4397	2.4397	2.9139	2.9139	4.4756	4.4756	6.2648	5.4273	5.4273
C2	1.8393		1.5318	2.5470	3.9160	2.4030	1.1036	1.1036	2.1660	2.1660	2.7730	2.7730	4.7323	4.2392	4.2392
C3	2.7583	1.5318		1.5342	2.5505	3.7460	2.1736	2.1736	1.1070	1.1070	2.1680	2.1680	3.5132	2.8157	2.8157
C4	4.1696	2.5470	1.5342		1.5330	4.9486	2.7967	2.7967	2.1718	2.1718	1.1072	1.1072	2.1912	2.1864	2.1864
C5	5.3037	3.9160	2.5505	1.5330		6.2663	4.2220	4.2220	2.7843	2.7843	2.1716	2.1716	1.1036	1.1049	1.1049
H6	1.3506	2.4030	3.7460	4.9486	6.2663		2.6515	2.6515	4.0262	4.0262	5.0814	5.0814	7.1284	6.4767	6.4767
H7	2.4397	1.1036	2.1736	2.7967	4.2220	2.6515		1.7892	3.0842	2.5171	2.5653	3.1229	4.9102	4.4393	4.7854
H8	2.4397	1.1036	2.1736	2.7967	4.2220	2.6515	1.7892		2.5171	3.0842	3.1229	2.5653	4.9102	4.7854	4.4393
H9	2.9139	2.1660	1.1070	2.1718	2.7843	4.0262	3.0842	2.5171		1.7754	3.0845	2.5231	3.7989	3.1463	2.5944
H10	2.9139	2.1660	1.1070	2.1718	2.7843	4.0262	2.5171	3.0842	1.7754		2.5231	3.0845	3.7989	2.5944	3.1463
H11	4.4756	2.7730	2.1680	1.1072	2.1716	5.0814	2.5653	3.1229	3.0845	2.5231		1.7729	2.5173	2.5353	3.0970
H12	4.4756	2.7730	2.1680	1.1072	2.1716	5.0814	3.1229	2.5653	2.5231	3.0845	1.7729		2.5173	3.0970	2.5353
H13	6.2648	4.7323	3.5132	2.1912	1.1036	7.1284	4.9102	4.9102	3.7989	3.7989	2.5173	2.5173		1.7855	1.7855
H14	5.4273	4.2392	2.8157	2.1864	1.1049	6.4767	4.4393	4.7854	3.1463	2.5944	2.5353	3.0970	1.7855		1.7843
H15	5.4273	4.2392	2.8157	2.1864	1.1049	6.4767	4.7854	4.4393	2.5944	3.1463	3.0970	2.5353	1.7855	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.477	S1	C2	H7	109.441
S1	C2	H8	109.441	C2	S1	H6	96.559
C2	C3	C4	112.347	C2	C3	H9	109.284
C2	C3	H10	109.284	C3	C2	H7	110.073
C3	C2	H8	110.073	C3	C4	C5	112.517
C3	C4	H11	109.255	C3	C4	H12	109.255
C4	C3	H9	109.565	C4	C3	H10	109.565
C4	C5	H13	111.375	C4	C5	H14	110.917
C4	C5	H15	110.917	C5	C4	H11	109.619
C5	C4	H12	109.619	H7	C2	H8	108.314
H9	C3	H10	106.631	H11	C4	H12	106.385
H13	C5	H14	107.891	H13	C5	H15	107.891
H14	C5	H15	107.695

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

using model chemistry: CCSD=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: CCSD=FULL/cc-pVDZ

States and conformations

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