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	hartrees
Energy at 0K	-554.723330
Energy at 298.15K
HF Energy	-554.723330
Nuclear repulsion energy	224.080631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3044	17.23
2	A'	2975	2951	31.19
3	A'	2971	2948	25.23
4	A'	2957	2934	28.18
5	A'	2948	2925	0.32
6	A'	2622	2602	5.67
7	A'	1412	1401	7.93
8	A'	1399	1388	1.21
9	A'	1390	1379	1.25
10	A'	1387	1376	0.74
11	A'	1345	1334	8.08
12	A'	1323	1313	2.67
13	A'	1258	1248	6.41
14	A'	1166	1157	15.17
15	A'	1118	1109	2.28
16	A'	1089	1080	0.19
17	A'	1054	1046	0.85
18	A'	901	894	3.93
19	A'	830	823	1.91
20	A'	758	752	1.66
21	A'	381	378	0.52
22	A'	315	312	0.77
23	A'	144	143	1.27
24	A"	3054	3030	24.90
25	A"	3036	3012	16.68
26	A"	3005	2981	16.23
27	A"	2983	2960	0.35
28	A"	1395	1384	10.51
29	A"	1258	1248	0.40
30	A"	1234	1224	0.57
31	A"	1162	1153	1.08
32	A"	1009	1001	1.02
33	A"	879	872	2.94
34	A"	761	755	0.03
35	A"	726	720	6.46
36	A"	248	246	0.09
37	A"	200	198	18.21
38	A"	116	115	1.37
39	A"	96	96	2.37

Atom	x (Å)	y (Å)	z (Å)
S1	1.349	-1.844	0.000
C2	-0.252	-0.977	0.000
C3	0.000	0.510	0.000
C4	-1.280	1.316	0.000
C5	-1.027	2.805	0.000
H6	0.843	-3.114	0.000
H7	-0.836	-1.268	0.900
H8	-0.836	-1.268	-0.900
H9	0.615	0.781	-0.889
H10	0.615	0.781	0.889
H11	-1.890	1.032	0.888
H12	-1.890	1.032	-0.888
H13	-1.969	3.389	0.000
H14	-0.442	3.112	0.893
H15	-0.442	3.112	-0.893

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8207	2.7131	4.1104	5.2208	1.3669	2.4320	2.4320	2.8672	2.8672	4.4222	4.4222	6.1960	5.3448	5.3448
C2	1.8207		1.5081	2.5127	3.8604	2.4014	1.1113	1.1113	2.1525	2.1525	2.7404	2.7404	4.6911	4.1896	4.1896
C3	2.7131	1.5081		1.5123	2.5142	3.7208	2.1607	2.1607	1.1149	1.1149	2.1529	2.1529	3.4878	2.7864	2.7864
C4	4.1104	2.5127	1.5123		1.5102	4.9125	2.7719	2.7719	2.1603	2.1603	1.1143	1.1143	2.1843	2.1736	2.1736
C5	5.2208	3.8604	2.5142	1.5102		6.2073	4.1754	4.1754	2.7536	2.7536	2.1624	2.1624	1.1086	1.1109	1.1109
H6	1.3669	2.4014	3.7208	4.9125	6.2073		2.6528	2.6528	4.0018	4.0018	5.0452	5.0452	7.0848	6.4197	6.4197
H7	2.4320	1.1113	2.1607	2.7719	4.1754	2.6528		1.7994	3.0829	2.5106	2.5305	3.0981	4.8761	4.3975	4.7490
H8	2.4320	1.1113	2.1607	2.7719	4.1754	2.6528	1.7994		2.5106	3.0829	3.0981	2.5305	4.8761	4.7490	4.3975
H9	2.8672	2.1525	1.1149	2.1603	2.7536	4.0018	3.0829	2.5106		1.7790	3.0821	2.5180	3.7774	3.1191	2.5594
H10	2.8672	2.1525	1.1149	2.1603	2.7536	4.0018	2.5106	3.0829	1.7790		2.5180	3.0821	3.7774	2.5594	3.1191
H11	4.4222	2.7404	2.1529	1.1143	2.1624	5.0452	2.5305	3.0981	3.0821	2.5180		1.7755	2.5191	2.5343	3.0976
H12	4.4222	2.7404	2.1529	1.1143	2.1624	5.0452	3.0981	2.5305	2.5180	3.0821	1.7755		2.5191	3.0976	2.5343
H13	6.1960	4.6911	3.4878	2.1843	1.1086	7.0848	4.8761	4.8761	3.7774	3.7774	2.5191	2.5191		1.7908	1.7908
H14	5.3448	4.1896	2.7864	2.1736	1.1109	6.4197	4.3975	4.7490	3.1191	2.5594	2.5343	3.0976	1.7908		1.7867
H15	5.3448	4.1896	2.7864	2.1736	1.1109	6.4197	4.7490	4.3975	2.5594	3.1191	3.0976	2.5343	1.7908	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.823	S1	C2	H7	109.711
S1	C2	H8	109.711	C2	S1	H6	96.735
C2	C3	C4	112.593	C2	C3	H9	109.386
C2	C3	H10	109.386	C3	C2	H7	110.237
C3	C2	H8	110.237	C3	C4	C5	112.572
C3	C4	H11	109.155	C3	C4	H12	109.155
C4	C3	H9	109.701	C4	C3	H10	109.701
C4	C5	H13	112.127	C4	C5	H14	111.134
C4	C5	H15	111.134	C5	C4	H11	110.046
C5	C4	H12	110.046	H7	C2	H8	108.114
H9	C3	H10	105.850	H11	C4	H12	105.624
H13	C5	H14	107.576	H13	C5	H15	107.576
H14	C5	H15	107.057

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

using model chemistry: SVWN/cc-pVDZ

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	-0.124
2	C	-0.206
3	C	-0.109
4	C	-0.139
5	C	-0.149
6	H	0.104
7	H	0.091
8	H	0.091
9	H	0.066
10	H	0.066
11	H	0.056
12	H	0.056
13	H	0.064
14	H	0.067
15	H	0.067

	x	y	z	Total
	-1.623	0.141	0.000	1.629
CHELPG
AIM
ESP

	x	y	z
x	9.533	-1.414	0.000
y	-1.414	11.598	0.000
z	0.000	0.000	7.456

<r²>	258.273
(<r²>)^1/2	16.071

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

using model chemistry: SVWN/cc-pVDZ

States and conformations

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