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	hartrees
Energy at 0K	-556.640449
Energy at 298.15K
HF Energy	-556.640449
Nuclear repulsion energy	221.980338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2984	39.77
2	A'	3068	2939	39.00
3	A'	3045	2917	40.26
4	A'	3038	2911	15.36
5	A'	3027	2900	13.16
6	A'	2676	2564	29.49
7	A'	1542	1477	3.23
8	A'	1529	1465	1.25
9	A'	1519	1455	2.17
10	A'	1517	1453	1.02
11	A'	1442	1381	1.38
12	A'	1417	1358	6.01
13	A'	1359	1302	10.34
14	A'	1276	1223	31.65
15	A'	1144	1096	1.79
16	A'	1072	1027	0.73
17	A'	1040	996	0.62
18	A'	934	895	2.61
19	A'	853	817	1.11
20	A'	737	706	4.84
21	A'	390	373	0.94
22	A'	318	305	1.13
23	A'	153	146	1.53
24	A"	3121	2990	45.89
25	A"	3110	2979	38.91
26	A"	3078	2949	16.79
27	A"	3053	2925	4.33
28	A"	1530	1466	6.26
29	A"	1349	1292	0.14
30	A"	1324	1269	0.81
31	A"	1247	1195	0.51
32	A"	1093	1047	1.04
33	A"	938	899	1.91
34	A"	803	769	0.03
35	A"	748	717	3.95
36	A"	250	240	0.05
37	A"	194	185	18.30
38	A"	113	108	2.20
39	A"	97	93	2.91

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.866	0.000
C2	-0.233	-0.986	0.000
C3	0.000	0.527	0.000
C4	-1.315	1.320	0.000
C5	-1.094	2.836	0.000
H6	0.898	-3.123	0.000
H7	-0.800	-1.283	0.888
H8	-0.800	-1.283	-0.888
H9	0.595	0.804	-0.880
H10	0.595	0.804	0.880
H11	-1.911	1.036	0.879
H12	-1.911	1.036	-0.879
H13	-2.047	3.377	0.000
H14	-0.529	3.154	0.885
H15	-0.529	3.154	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8486	2.7688	4.1813	5.3193	1.3507	2.4362	2.4362	2.9224	2.9224	4.4844	4.4844	6.2706	5.4484	5.4484
C2	1.8486		1.5302	2.5470	3.9176	2.4179	1.0947	1.0947	2.1594	2.1594	2.7706	2.7706	4.7247	4.2439	4.2439
C3	2.7688	1.5302		1.5355	2.5553	3.7586	2.1689	2.1689	1.0983	1.0983	2.1638	2.1638	3.5089	2.8227	2.8227
C4	4.1813	2.5470	1.5355		1.5322	4.9635	2.7984	2.7984	2.1657	2.1657	1.0990	1.0990	2.1832	2.1828	2.1828
C5	5.3193	3.9176	2.5553	1.5322		6.2832	4.2244	4.2244	2.7854	2.7854	2.1631	2.1631	1.0957	1.0967	1.0967
H6	1.3507	2.4179	3.7586	4.9635	6.2832		2.6559	2.6559	4.0357	4.0357	5.0951	5.0951	7.1358	6.4981	6.4981
H7	2.4362	1.0947	2.1689	2.7984	4.2244	2.6559		1.7756	3.0707	2.5106	2.5720	3.1203	4.9052	4.4460	4.7864
H8	2.4362	1.0947	2.1689	2.7984	4.2244	2.6559	1.7756		2.5106	3.0707	3.1203	2.5720	4.9052	4.7864	4.4460
H9	2.9224	2.1594	1.0983	2.1657	2.7854	4.0357	3.0707	2.5106		1.7607	3.0707	2.5168	3.7917	3.1474	2.6058
H10	2.9224	2.1594	1.0983	2.1657	2.7854	4.0357	2.5106	3.0707	1.7607		2.5168	3.0707	3.7917	2.6058	3.1474
H11	4.4844	2.7706	2.1638	1.0990	2.1631	5.0951	2.5720	3.1203	3.0707	2.5168		1.7577	2.5038	2.5287	3.0830
H12	4.4844	2.7706	2.1638	1.0990	2.1631	5.0951	3.1203	2.5720	2.5168	3.0707	1.7577		2.5038	3.0830	2.5287
H13	6.2706	4.7247	3.5089	2.1832	1.0957	7.1358	4.9052	4.9052	3.7917	3.7917	2.5038	2.5038		1.7706	1.7706
H14	5.4484	4.2439	2.8227	2.1828	1.0967	6.4981	4.4460	4.7864	3.1474	2.6058	2.5287	3.0830	1.7706		1.7698
H15	5.4484	4.2439	2.8227	2.1828	1.0967	6.4981	4.7864	4.4460	2.6058	3.1474	3.0830	2.5287	1.7706	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.705	S1	C2	H7	109.020
S1	C2	H8	109.020	C2	S1	H6	96.952
C2	C3	C4	112.362	C2	C3	H9	109.374
C2	C3	H10	109.374	C3	C2	H7	110.339
C3	C2	H8	110.339	C3	C4	C5	112.810
C3	C4	H11	109.317	C3	C4	H12	109.317
C4	C3	H9	109.504	C4	C3	H10	109.504
C4	C5	H13	111.273	C4	C5	H14	111.185
C4	C5	H15	111.185	C5	C4	H11	109.491
C5	C4	H12	109.491	H7	C2	H8	108.382
H9	C3	H10	106.553	H11	C4	H12	106.198
H13	C5	H14	107.721	H13	C5	H15	107.721
H14	C5	H15	107.578

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

using model chemistry: B3LYPultrafine/6-31G*

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	-0.089
2	C	-0.399
3	C	-0.259
4	C	-0.250
5	C	-0.442
6	H	0.088
7	H	0.171
8	H	0.171
9	H	0.151
10	H	0.151
11	H	0.135
12	H	0.135
13	H	0.146
14	H	0.146
15	H	0.146

	x	y	z	Total
	-1.845	0.237	0.000	1.860
CHELPG
AIM
ESP

	x	y	z
x	8.859	-1.472	0.000
y	-1.472	10.452	0.000
z	0.000	0.000	7.143

<r²>	265.414
(<r²>)^1/2	16.292

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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