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	hartrees
Energy at 0K	-556.561947
Energy at 298.15K
HF Energy	-556.561947
Nuclear repulsion energy	223.769620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3015	33.44
2	A'	3098	2958	36.54
3	A'	3076	2937	42.68
4	A'	3073	2935	12.67
5	A'	3064	2925	9.84
6	A'	2741	2618	23.92
7	A'	1539	1470	4.79
8	A'	1527	1458	1.48
9	A'	1518	1449	1.77
10	A'	1514	1446	1.45
11	A'	1440	1375	2.64
12	A'	1422	1358	5.75
13	A'	1355	1293	10.79
14	A'	1269	1212	25.70
15	A'	1154	1102	2.19
16	A'	1097	1048	0.44
17	A'	1061	1013	0.47
18	A'	945	902	3.59
19	A'	870	831	1.41
20	A'	766	731	3.53
21	A'	387	370	0.82
22	A'	320	305	1.07
23	A'	151	144	1.54
24	A"	3158	3015	47.77
25	A"	3152	3010	24.71
26	A"	3120	2979	15.75
27	A"	3097	2957	2.85
28	A"	1529	1460	7.68
29	A"	1348	1287	0.21
30	A"	1322	1262	0.93
31	A"	1244	1188	0.63
32	A"	1093	1043	1.19
33	A"	937	894	2.18
34	A"	799	763	0.02
35	A"	747	713	4.57
36	A"	250	238	0.01
37	A"	162	155	13.79
38	A"	106	102	0.50
39	A"	88	84	11.06

Atom	x (Å)	y (Å)	z (Å)
S1	1.380	-1.842	0.000
C2	-0.232	-0.985	0.000
C3	0.000	0.518	0.000
C4	-1.306	1.305	0.000
C5	-1.080	2.810	0.000
H6	0.898	-3.096	0.000
H7	-0.800	-1.279	0.886
H8	-0.800	-1.279	-0.886
H9	0.595	0.793	-0.878
H10	0.595	0.793	0.878
H11	-1.900	1.022	0.877
H12	-1.900	1.022	-0.877
H13	-2.028	3.355	0.000
H14	-0.516	3.124	0.883
H15	-0.516	3.124	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8253	2.7335	4.1371	5.2628	1.3438	2.4190	2.4190	2.8862	2.8862	4.4414	4.4414	6.2141	5.3883	5.3883
C2	1.8253		1.5208	2.5296	3.8893	2.3948	1.0924	1.0924	2.1486	2.1486	2.7530	2.7530	4.6967	4.2127	4.2127
C3	2.7335	1.5208		1.5247	2.5345	3.7242	2.1570	2.1570	1.0957	1.0957	2.1521	2.1521	3.4871	2.7997	2.7997
C4	4.1371	2.5296	1.5247		1.5220	4.9226	2.7783	2.7783	2.1551	2.1551	1.0961	1.0961	2.1729	2.1707	2.1707
C5	5.2628	3.8893	2.5345	1.5220		6.2295	4.1937	4.1937	2.7653	2.7653	2.1535	2.1535	1.0926	1.0937	1.0937
H6	1.3438	2.3948	3.7242	4.9226	6.2295		2.6403	2.6403	3.9989	3.9989	5.0557	5.0557	7.0837	6.4401	6.4401
H7	2.4190	1.0924	2.1570	2.7783	4.1937	2.6403		1.7719	3.0576	2.4974	2.5506	3.1004	4.8748	4.4124	4.7536
H8	2.4190	1.0924	2.1570	2.7783	4.1937	2.6403	1.7719		2.4974	3.0576	3.1004	2.5506	4.8748	4.7536	4.4124
H9	2.8862	2.1486	1.0957	2.1551	2.7653	3.9989	3.0576	2.4974		1.7563	3.0583	2.5047	3.7697	3.1253	2.5821
H10	2.8862	2.1486	1.0957	2.1551	2.7653	3.9989	2.4974	3.0576	1.7563		2.5047	3.0583	3.7697	2.5821	3.1253
H11	4.4414	2.7530	2.1521	1.0961	2.1535	5.0557	2.5506	3.1004	3.0583	2.5047		1.7534	2.4950	2.5167	3.0706
H12	4.4414	2.7530	2.1521	1.0961	2.1535	5.0557	3.1004	2.5506	2.5047	3.0583	1.7534		2.4950	3.0706	2.5167
H13	6.2141	4.6967	3.4871	2.1729	1.0926	7.0837	4.8748	4.8748	3.7697	3.7697	2.4950	2.4950		1.7660	1.7660
H14	5.3883	4.2127	2.7997	2.1707	1.0937	6.4401	4.4124	4.7536	3.1253	2.5821	2.5167	3.0706	1.7660		1.7650
H15	5.3883	4.2127	2.7997	2.1707	1.0937	6.4401	4.7536	4.4124	2.5821	3.1253	3.0706	2.5167	1.7660	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.215	S1	C2	H7	109.426
S1	C2	H8	109.426	C2	S1	H6	96.995
C2	C3	C4	112.321	C2	C3	H9	109.333
C2	C3	H10	109.333	C3	C2	H7	110.183
C3	C2	H8	110.183	C3	C4	C5	112.584
C3	C4	H11	109.309	C3	C4	H12	109.309
C4	C3	H9	109.572	C4	C3	H10	109.572
C4	C5	H13	111.355	C4	C5	H14	111.111
C4	C5	H15	111.111	C5	C4	H11	109.605
C5	C4	H12	109.605	H7	C2	H8	108.389
H9	C3	H10	106.542	H11	C4	H12	106.229
H13	C5	H14	107.749	H13	C5	H15	107.749
H14	C5	H15	107.590

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

using model chemistry: B1B95/6-31G**

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	-0.084
2	C	-0.454
3	C	-0.310
4	C	-0.300
5	C	-0.489
6	H	0.100
7	H	0.192
8	H	0.192
9	H	0.174
10	H	0.174
11	H	0.157
12	H	0.157
13	H	0.165
14	H	0.163
15	H	0.163

	x	y	z	Total
	-1.841	0.198	0.000	1.851
CHELPG
AIM
ESP

	x	y	z
x	8.778	-1.403	0.000
y	-1.403	10.314	0.000
z	0.000	0.000	7.131

<r²>	260.653
(<r²>)^1/2	16.145

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

using model chemistry: B1B95/6-31G**

States and conformations

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