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	hartrees
Energy at 0K	-553.823385
Energy at 298.15K
HF Energy	-553.823385
Nuclear repulsion energy	219.723435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3005	33.79
2	A'	3098	2989	20.35
3	A'	3059	2951	21.47
4	A'	3048	2941	19.13
5	A'	3042	2935	11.60
6	A'	2459	2373	43.63
7	A'	1573	1517	8.24
8	A'	1560	1505	2.81
9	A'	1550	1495	0.75
10	A'	1534	1480	3.49
11	A'	1463	1412	3.55
12	A'	1408	1358	3.92
13	A'	1375	1326	10.76
14	A'	1287	1242	29.86
15	A'	1144	1104	6.04
16	A'	1052	1015	2.74
17	A'	1013	978	1.68
18	A'	924	891	2.30
19	A'	824	795	2.90
20	A'	690	665	8.97
21	A'	394	380	1.46
22	A'	315	304	2.13
23	A'	154	148	2.14
24	A"	3161	3050	20.73
25	A"	3117	3007	50.88
26	A"	3097	2989	2.42
27	A"	3068	2961	2.49
28	A"	1567	1512	8.74
29	A"	1378	1330	0.05
30	A"	1353	1306	0.59
31	A"	1265	1221	0.69
32	A"	1106	1068	0.08
33	A"	952	918	2.41
34	A"	812	783	0.01
35	A"	761	735	7.12
36	A"	243	235	0.00
37	A"	175	169	23.84
38	A"	116	112	4.02
39	A"	100	96	3.08

Atom	x (Å)	y (Å)	z (Å)
S1	1.374	-1.919	0.000
C2	-0.296	-0.972	0.000
C3	0.000	0.533	0.000
C4	-1.304	1.365	0.000
C5	-1.016	2.882	0.000
H6	0.836	-3.186	0.000
H7	-0.847	-1.264	0.896
H8	-0.847	-1.264	-0.896
H9	0.595	0.787	-0.886
H10	0.595	0.787	0.886
H11	-1.900	1.104	0.884
H12	-1.900	1.104	-0.884
H13	-1.948	3.457	0.000
H14	-0.438	3.164	0.888
H15	-0.438	3.164	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9196	2.8113	4.2377	5.3632	1.3761	2.4827	2.4827	2.9523	2.9523	4.5425	4.5425	6.3199	5.4691	5.4691
C2	1.9196		1.5340	2.5452	3.9206	2.4864	1.0916	1.0916	2.1615	2.1615	2.7680	2.7680	4.7271	4.2324	4.2324
C3	2.8113	1.5340		1.5466	2.5589	3.8121	2.1796	2.1796	1.0968	1.0968	2.1715	2.1715	3.5132	2.8107	2.8107
C4	4.2377	2.5452	1.5466		1.5442	5.0289	2.8148	2.8148	2.1737	2.1737	1.0978	1.0978	2.1890	2.1850	2.1850
C5	5.3632	3.9206	2.5589	1.5442		6.3442	4.2452	4.2452	2.7870	2.7870	2.1741	2.1741	1.0954	1.0960	1.0960
H6	1.3761	2.4864	3.8121	5.0289	6.3442		2.7069	2.7069	4.0777	4.0777	5.1637	5.1637	7.2027	6.5370	6.5370
H7	2.4827	1.0916	2.1796	2.8148	4.2452	2.7069		1.7911	3.0758	2.5076	2.5910	3.1435	4.9299	4.4470	4.7912
H8	2.4827	1.0916	2.1796	2.8148	4.2452	2.7069	1.7911		2.5076	3.0758	3.1435	2.5910	4.9299	4.7912	4.4470
H9	2.9523	2.1615	1.0968	2.1737	2.7870	4.0777	3.0758	2.5076		1.7713	3.0750	2.5145	3.7920	3.1403	2.5916
H10	2.9523	2.1615	1.0968	2.1737	2.7870	4.0777	2.5076	3.0758	1.7713		2.5145	3.0750	3.7920	2.5916	3.1403
H11	4.5425	2.7680	2.1715	1.0978	2.1741	5.1637	2.5910	3.1435	3.0750	2.5145		1.7688	2.5148	2.5262	3.0858
H12	4.5425	2.7680	2.1715	1.0978	2.1741	5.1637	3.1435	2.5910	2.5145	3.0750	1.7688		2.5148	3.0858	2.5262
H13	6.3199	4.7271	3.5132	2.1890	1.0954	7.2027	4.9299	4.9299	3.7920	3.7920	2.5148	2.5148		1.7759	1.7759
H14	5.4691	4.2324	2.8107	2.1850	1.0960	6.5370	4.4470	4.7912	3.1403	2.5916	2.5262	3.0858	1.7759		1.7756
H15	5.4691	4.2324	2.8107	2.1850	1.0960	6.5370	4.7912	4.4470	2.5916	3.1403	3.0858	2.5262	1.7759	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.464	S1	C2	H7	107.891
S1	C2	H8	107.891	C2	S1	H6	96.560
C2	C3	C4	111.416	C2	C3	H9	109.369
C2	C3	H10	109.369	C3	C2	H7	111.108
C3	C2	H8	111.108	C3	C4	C5	111.764
C3	C4	H11	109.223	C3	C4	H12	109.223
C4	C3	H9	109.453	C4	C3	H10	109.453
C4	C5	H13	110.904	C4	C5	H14	110.554
C4	C5	H15	110.554	C5	C4	H11	109.593
C5	C4	H12	109.593	H7	C2	H8	110.250
H9	C3	H10	107.705	H11	C4	H12	107.339
H13	C5	H14	108.271	H13	C5	H15	108.271
H14	C5	H15	108.195

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

using model chemistry: B3LYP/3-21G

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	0.000
2	C	-0.592
3	C	-0.367
4	C	-0.376
5	C	-0.551
6	H	0.069
7	H	0.227
8	H	0.227
9	H	0.208
10	H	0.208
11	H	0.189
12	H	0.189
13	H	0.190
14	H	0.190
15	H	0.190

	x	y	z	Total
	-2.106	0.304	0.000	2.128
CHELPG
AIM
ESP

	x	y	z
x	8.473	-1.520	0.000
y	-1.520	10.369	0.000
z	0.000	0.000	6.312

<r²>	269.938
(<r²>)^1/2	16.430

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

using model chemistry: B3LYP/3-21G

States and conformations

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