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	hartrees
Energy at 0K	-555.629295
Energy at 298.15K
HF Energy	-554.837198
Nuclear repulsion energy	221.791039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3011	35.07
2	A'	3076	2951	34.66
3	A'	3054	2930	29.72
4	A'	3051	2927	22.85
5	A'	3045	2921	18.14
6	A'	2730	2619	14.06
7	A'	1509	1448	3.13
8	A'	1499	1438	0.93
9	A'	1491	1431	1.44
10	A'	1488	1428	0.27
11	A'	1427	1369	2.17
12	A'	1413	1356	3.96
13	A'	1344	1290	6.44
14	A'	1256	1205	23.36
15	A'	1148	1101	0.79
16	A'	1100	1056	0.23
17	A'	1062	1019	0.01
18	A'	939	901	1.42
19	A'	866	831	1.72
20	A'	765	734	2.20
21	A'	392	376	0.64
22	A'	325	312	0.69
23	A'	152	146	1.08
24	A"	3136	3009	78.06
25	A"	3132	3005	1.24
26	A"	3100	2974	17.00
27	A"	3081	2956	2.30
28	A"	1497	1436	5.76
29	A"	1333	1279	0.15
30	A"	1311	1258	0.98
31	A"	1237	1187	0.44
32	A"	1081	1037	1.03
33	A"	929	891	1.05
34	A"	796	764	0.00
35	A"	745	715	2.02
36	A"	256	246	0.02
37	A"	188	180	15.00
38	A"	113	109	1.59
39	A"	97	93	3.03

Atom	x (Å)	y (Å)	z (Å)
S1	1.390	-1.862	0.000
C2	-0.233	-0.990	0.000
C3	0.000	0.525	0.000
C4	-1.315	1.318	0.000
C5	-1.087	2.835	0.000
H6	0.890	-3.118	0.000
H7	-0.808	-1.286	0.896
H8	-0.808	-1.286	-0.896
H9	0.601	0.803	-0.889
H10	0.601	0.803	0.889
H11	-1.915	1.032	0.887
H12	-1.915	1.032	-0.887
H13	-2.045	3.386	0.000
H14	-0.515	3.148	0.893
H15	-0.515	3.148	-0.893

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8420	2.7619	4.1746	5.3098	1.3523	2.4427	2.4427	2.9177	2.9177	4.4809	4.4809	6.2717	5.4334	5.4334
C2	1.8420		1.5333	2.5494	3.9197	2.4054	1.1047	1.1047	2.1682	2.1682	2.7756	2.7756	4.7367	4.2432	4.2432
C3	2.7619	1.5333		1.5358	2.5529	3.7499	2.1759	2.1759	1.1081	1.1081	2.1701	2.1701	3.5165	2.8183	2.8183
C4	4.1746	2.5494	1.5358		1.5344	4.9534	2.7994	2.7994	2.1739	2.1739	1.1083	1.1083	2.1932	2.1885	2.1885
C5	5.3098	3.9197	2.5529	1.5344		6.2724	4.2261	4.2261	2.7869	2.7869	2.1737	2.1737	1.1048	1.1061	1.1061
H6	1.3523	2.4054	3.7499	4.9534	6.2724		2.6536	2.6536	4.0307	4.0307	5.0861	5.0861	7.1351	6.4831	6.4831
H7	2.4427	1.1047	2.1759	2.7994	4.2261	2.6536		1.7912	3.0874	2.5196	2.5678	3.1261	4.9149	4.4435	4.7900
H8	2.4427	1.1047	2.1759	2.7994	4.2261	2.6536	1.7912		2.5196	3.0874	3.1261	2.5678	4.9149	4.7900	4.4435
H9	2.9177	2.1682	1.1081	2.1739	2.7869	4.0307	3.0874	2.5196		1.7774	3.0875	2.5255	3.8025	3.1493	2.5967
H10	2.9177	2.1682	1.1081	2.1739	2.7869	4.0307	2.5196	3.0874	1.7774		2.5255	3.0875	3.8025	2.5967	3.1493
H11	4.4809	2.7756	2.1701	1.1083	2.1737	5.0861	2.5678	3.1261	3.0875	2.5255		1.7749	2.5196	2.5376	3.1000
H12	4.4809	2.7756	2.1701	1.1083	2.1737	5.0861	3.1261	2.5678	2.5255	3.0875	1.7749		2.5196	3.1000	2.5376
H13	6.2717	4.7367	3.5165	2.1932	1.1048	7.1351	4.9149	4.9149	3.8025	3.8025	2.5196	2.5196		1.7875	1.7875
H14	5.4334	4.2432	2.8183	2.1885	1.1061	6.4831	4.4435	4.7900	3.1493	2.5967	2.5376	3.1000	1.7875		1.7863
H15	5.4334	4.2432	2.8183	2.1885	1.1061	6.4831	4.7900	4.4435	2.5967	3.1493	3.1000	2.5376	1.7875	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.487	S1	C2	H7	109.425
S1	C2	H8	109.425	C2	S1	H6	96.503
C2	C3	C4	112.334	C2	C3	H9	109.286
C2	C3	H10	109.286	C3	C2	H7	110.078
C3	C2	H8	110.078	C3	C4	C5	112.511
C3	C4	H11	109.254	C3	C4	H12	109.254
C4	C3	H9	109.561	C4	C3	H10	109.561
C4	C5	H13	111.359	C4	C5	H14	110.911
C4	C5	H15	110.911	C5	C4	H11	109.618
C5	C4	H12	109.618	H7	C2	H8	108.327
H9	C3	H10	106.648	H11	C4	H12	106.400
H13	C5	H14	107.900	H13	C5	H15	107.900
H14	C5	H15	107.707

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

using model chemistry: QCISD/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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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: QCISD/cc-pVDZ

States and conformations

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