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	hartrees
Energy at 0K	-556.434652
Energy at 298.15K
HF Energy	-556.140025
Nuclear repulsion energy	223.411278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2997	34.49
2	A'	3071	2952	30.67
3	A'	3046	2927	38.09
4	A'	3040	2921	24.11
5	A'	3032	2913	3.98
6	A'	2712	2607	3.61
7	A'	1525	1465	6.56
8	A'	1512	1453	1.56
9	A'	1501	1443	0.50
10	A'	1499	1440	1.97
11	A'	1424	1368	1.77
12	A'	1404	1349	3.31
13	A'	1347	1295	5.51
14	A'	1262	1213	21.63
15	A'	1143	1098	1.39
16	A'	1078	1036	0.45
17	A'	1041	1000	0.11
18	A'	933	896	1.63
19	A'	852	819	0.70
20	A'	748	719	4.18
21	A'	392	377	0.67
22	A'	321	309	0.74
23	A'	153	147	1.17
24	A"	3125	3003	23.53
25	A"	3113	2992	38.30
26	A"	3081	2960	16.27
27	A"	3058	2939	1.28
28	A"	1514	1455	7.04
29	A"	1345	1292	0.33
30	A"	1318	1267	0.60
31	A"	1241	1192	0.40
32	A"	1084	1041	0.98
33	A"	935	898	1.35
34	A"	799	768	0.03
35	A"	744	715	3.12
36	A"	247	237	0.02
37	A"	187	180	11.63
38	A"	112	108	0.91
39	A"	95	91	2.96

Atom	x (Å)	y (Å)	z (Å)
S1	1.376	-1.854	0.000
C2	-0.239	-0.984	0.000
C3	0.000	0.520	0.000
C4	-1.304	1.315	0.000
C5	-1.071	2.823	0.000
H6	0.895	-3.105	0.000
H7	-0.800	-1.280	0.885
H8	-0.800	-1.280	-0.885
H9	0.593	0.791	-0.876
H10	0.593	0.791	0.876
H11	-1.897	1.036	0.875
H12	-1.897	1.036	-0.875
H13	-2.013	3.370	0.000
H14	-0.506	3.131	0.880
H15	-0.506	3.131	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8348	2.7435	4.1503	5.2778	1.3412	2.4180	2.4180	2.8942	2.8942	4.4528	4.4528	6.2264	5.4002	5.4002
C2	1.8348		1.5229	2.5337	3.8966	2.4056	1.0882	1.0882	2.1481	2.1481	2.7555	2.7555	4.7012	4.2166	4.2166
C3	2.7435	1.5229		1.5276	2.5397	3.7340	2.1592	2.1592	1.0926	1.0926	2.1515	2.1515	3.4890	2.8016	2.8016
C4	4.1503	2.5337	1.5276		1.5258	4.9373	2.7878	2.7878	2.1549	2.1549	1.0926	1.0926	2.1735	2.1703	2.1703
C5	5.2778	3.8966	2.5397	1.5258		6.2456	4.2060	4.2060	2.7683	2.7683	2.1539	2.1539	1.0893	1.0903	1.0903
H6	1.3412	2.4056	3.7340	4.9373	6.2456		2.6433	2.6433	4.0055	4.0055	5.0707	5.0707	7.0981	6.4521	6.4521
H7	2.4180	1.0882	2.1592	2.7878	4.2060	2.6433		1.7695	3.0551	2.4965	2.5629	3.1088	4.8863	4.4208	4.7601
H8	2.4180	1.0882	2.1592	2.7878	4.2060	2.6433	1.7695		2.4965	3.0551	3.1088	2.5629	4.8863	4.7601	4.4208
H9	2.8942	2.1481	1.0926	2.1549	2.7683	4.0055	3.0551	2.4965		1.7525	3.0539	2.5020	3.7693	3.1253	2.5849
H10	2.8942	2.1481	1.0926	2.1549	2.7683	4.0055	2.4965	3.0551	1.7525		2.5020	3.0539	3.7693	2.5849	3.1253
H11	4.4528	2.7555	2.1515	1.0926	2.1539	5.0707	2.5629	3.1088	3.0539	2.5020		1.7497	2.4949	2.5143	3.0663
H12	4.4528	2.7555	2.1515	1.0926	2.1539	5.0707	3.1088	2.5629	2.5020	3.0539	1.7497		2.4949	3.0663	2.5143
H13	6.2264	4.7012	3.4890	2.1735	1.0893	7.0981	4.8863	4.8863	3.7693	3.7693	2.4949	2.4949		1.7613	1.7613
H14	5.4002	4.2166	2.8016	2.1703	1.0903	6.4521	4.4208	4.7601	3.1253	2.5849	2.5143	3.0663	1.7613		1.7606
H15	5.4002	4.2166	2.8016	2.1703	1.0903	6.4521	4.7601	4.4208	2.5849	3.1253	3.0663	2.5143	1.7613	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.230	S1	C2	H7	108.936
S1	C2	H8	108.936	C2	S1	H6	97.255
C2	C3	C4	112.320	C2	C3	H9	109.326
C2	C3	H10	109.326	C3	C2	H7	110.460
C3	C2	H8	110.460	C3	C4	C5	112.560
C3	C4	H11	109.270	C3	C4	H12	109.270
C4	C3	H9	109.533	C4	C3	H10	109.533
C4	C5	H13	111.336	C4	C5	H14	111.014
C4	C5	H15	111.014	C5	C4	H11	109.582
C5	C4	H12	109.582	H7	C2	H8	108.786
H9	C3	H10	106.639	H11	C4	H12	106.387
H13	C5	H14	107.817	H13	C5	H15	107.817
H14	C5	H15	107.682

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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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Number	Element	Mulliken
1	S	-0.282
2	C	-0.450
3	C	-0.219
4	C	-0.289
5	C	-0.875
6	H	0.042
7	H	0.229
8	H	0.229
9	H	0.259
10	H	0.259
11	H	0.209
12	H	0.209
13	H	0.217
14	H	0.231
15	H	0.231

	x	y	z	Total
	-1.713	0.370	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	10.988	-1.634	0.000
y	-1.634	12.792	0.000
z	0.000	0.000	9.401

<r²>	262.584
(<r²>)^1/2	16.204

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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