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	hartrees
Energy at 0K	-556.364350
Energy at 298.15K	-556.355999
HF Energy	-556.662157
Nuclear repulsion energy	222.420131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2996	34.68
2	A'	3054	2947	33.28
3	A'	3032	2926	35.98
4	A'	3025	2919	18.32
5	A'	3015	2909	9.02
6	A'	2682	2588	7.71
7	A'	1513	1460	2.78
8	A'	1499	1446	0.81
9	A'	1487	1435	1.08
10	A'	1484	1432	1.63
11	A'	1414	1365	1.09
12	A'	1396	1347	3.99
13	A'	1340	1293	5.48
14	A'	1252	1209	31.58
15	A'	1133	1093	1.26
16	A'	1068	1031	0.41
17	A'	1032	996	0.23
18	A'	927	895	1.62
19	A'	848	818	0.78
20	A'	738	713	4.56
21	A'	389	375	0.77
22	A'	318	307	0.91
23	A'	153	147	1.26
24	A"	3109	3000	36.40
25	A"	3099	2991	33.47
26	A"	3065	2958	16.33
27	A"	3041	2934	2.77
28	A"	1501	1448	5.31
29	A"	1334	1287	0.19
30	A"	1308	1262	0.60
31	A"	1232	1189	0.42
32	A"	1071	1034	0.76
33	A"	926	894	1.46
34	A"	792	765	0.00
35	A"	741	715	3.53
36	A"	249	240	0.03
37	A"	197	190	15.50
38	A"	114	110	1.11
39	A"	96	93	2.89

Atom	x (Å)	y (Å)	z (Å)
S1	1.386	-1.862	0.000
C2	-0.234	-0.988	0.000
C3	0.000	0.523	0.000
C4	-1.311	1.320	0.000
C5	-1.084	2.834	0.000
H6	0.900	-3.117	0.000
H7	-0.799	-1.288	0.887
H8	-0.799	-1.288	-0.887
H9	0.597	0.798	-0.879
H10	0.597	0.798	0.879
H11	-1.907	1.037	0.878
H12	-1.907	1.037	-0.878
H13	-2.034	3.377	0.000
H14	-0.519	3.150	0.884
H15	-0.519	3.150	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8405	2.7581	4.1703	5.3057	1.3461	2.4265	2.4265	2.9102	2.9102	4.4741	4.4741	6.2565	5.4337	5.4337
C2	1.8405		1.5294	2.5465	3.9155	2.4120	1.0933	1.0933	2.1575	2.1575	2.7698	2.7698	4.7221	4.2409	4.2409
C3	2.7581	1.5294		1.5338	2.5526	3.7496	2.1689	2.1689	1.0974	1.0974	2.1615	2.1615	3.5050	2.8196	2.8196
C4	4.1703	2.5465	1.5338		1.5312	4.9567	2.8014	2.8014	2.1642	2.1642	1.0979	1.0979	2.1813	2.1811	2.1811
C5	5.3057	3.9155	2.5526	1.5312		6.2730	4.2258	4.2258	2.7827	2.7827	2.1620	2.1620	1.0943	1.0955	1.0955
H6	1.3461	2.4120	3.7496	4.9567	6.2730		2.6491	2.6491	4.0240	4.0240	5.0900	5.0900	7.1264	6.4859	6.4859
H7	2.4265	1.0933	2.1689	2.8014	4.2258	2.6491		1.7745	3.0689	2.5098	2.5760	3.1225	4.9069	4.4463	4.7860
H8	2.4265	1.0933	2.1689	2.8014	4.2258	2.6491	1.7745		2.5098	3.0689	3.1225	2.5760	4.9069	4.7860	4.4463
H9	2.9102	2.1575	1.0974	2.1642	2.7827	4.0240	3.0689	2.5098		1.7575	3.0680	2.5156	3.7879	3.1436	2.6031
H10	2.9102	2.1575	1.0974	2.1642	2.7827	4.0240	2.5098	3.0689	1.7575		2.5156	3.0680	3.7879	2.6031	3.1436
H11	4.4741	2.7698	2.1615	1.0979	2.1620	5.0900	2.5760	3.1225	3.0680	2.5156		1.7550	2.5023	2.5275	3.0806
H12	4.4741	2.7698	2.1615	1.0979	2.1620	5.0900	3.1225	2.5760	2.5156	3.0680	1.7550		2.5023	3.0806	2.5275
H13	6.2565	4.7221	3.5050	2.1813	1.0943	7.1264	4.9069	4.9069	3.7879	3.7879	2.5023	2.5023		1.7685	1.7685
H14	5.4337	4.2409	2.8196	2.1811	1.0955	6.4859	4.4463	4.7860	3.1436	2.6031	2.5275	3.0806	1.7685		1.7675
H15	5.4337	4.2409	2.8196	2.1811	1.0955	6.4859	4.7860	4.4463	2.6031	3.1436	3.0806	2.5275	1.7685	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.556	S1	C2	H7	108.904
S1	C2	H8	108.904	C2	S1	H6	97.144
C2	C3	C4	112.418	C2	C3	H9	109.349
C2	C3	H10	109.349	C3	C2	H7	110.472
C3	C2	H8	110.472	C3	C4	C5	112.796
C3	C4	H11	109.316	C3	C4	H12	109.316
C4	C3	H9	109.565	C4	C3	H10	109.565
C4	C5	H13	111.267	C4	C5	H14	111.191
C4	C5	H15	111.191	C5	C4	H11	109.538
C5	C4	H12	109.538	H7	C2	H8	108.494
H9	C3	H10	106.416	H11	C4	H12	106.116
H13	C5	H14	107.729	H13	C5	H15	107.729
H14	C5	H15	107.554

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

using model chemistry: G4

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	-0.276
2	C	-0.193
3	C	-0.157
4	C	-0.171
5	C	-0.379
6	H	0.150
7	H	0.127
8	H	0.127
9	H	0.113
10	H	0.113
11	H	0.098
12	H	0.098
13	H	0.114
14	H	0.117
15	H	0.117

	x	y	z	Total
	-1.775	0.323	0.000	1.805
CHELPG
AIM
ESP

<r²>	264.315
(<r²>)^1/2	16.258

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

using model chemistry: G4

States and conformations

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