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	hartrees
Energy at 0K	-556.302200
Energy at 298.15K
HF Energy	-556.059155
Nuclear repulsion energy	222.995623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	34.94
2	A'	3102	3102	36.25
3	A'	3080	3080	36.90
4	A'	3075	3075	16.80
5	A'	3066	3066	9.77
6	A'	2747	2747	17.85
7	A'	1549	1549	2.98
8	A'	1537	1537	1.25
9	A'	1527	1527	2.26
10	A'	1525	1525	0.89
11	A'	1450	1450	1.46
12	A'	1430	1430	5.85
13	A'	1369	1369	11.00
14	A'	1285	1285	27.17
15	A'	1157	1157	1.66
16	A'	1090	1090	0.53
17	A'	1055	1055	0.43
18	A'	946	946	2.72
19	A'	868	868	1.43
20	A'	760	760	3.63
21	A'	395	395	0.89
22	A'	325	325	0.99
23	A'	154	154	1.48
24	A"	3163	3163	50.97
25	A"	3157	3157	23.02
26	A"	3123	3123	17.47
27	A"	3101	3101	3.30
28	A"	1539	1539	5.84
29	A"	1358	1358	0.16
30	A"	1335	1335	0.86
31	A"	1259	1259	0.43
32	A"	1104	1104	1.05
33	A"	946	946	1.57
34	A"	809	809	0.02
35	A"	753	753	3.37
36	A"	255	255	0.04
37	A"	188	188	17.66
38	A"	114	114	2.22
39	A"	98	98	3.66

Atom	x (Å)	y (Å)	z (Å)
S1	1.389	-1.854	0.000
C2	-0.228	-0.985	0.000
C3	0.000	0.524	0.000
C4	-1.313	1.310	0.000
C5	-1.094	2.822	0.000
H6	0.902	-3.102	0.000
H7	-0.794	-1.279	0.885
H8	-0.794	-1.279	-0.885
H9	0.592	0.802	-0.878
H10	0.592	0.802	0.878
H11	-1.905	1.025	0.876
H12	-1.905	1.025	-0.876
H13	-2.043	3.360	0.000
H14	-0.531	3.136	0.882
H15	-0.531	3.136	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8362	2.7539	4.1605	5.2940	1.3403	2.4251	2.4251	2.9081	2.9081	4.4614	4.4614	6.2422	5.4191	5.4191
C2	1.8362		1.5259	2.5379	3.9036	2.4007	1.0909	1.0909	2.1527	2.1527	2.7599	2.7599	4.7086	4.2251	4.2251
C3	2.7539	1.5259		1.5301	2.5448	3.7371	2.1599	2.1599	1.0944	1.0944	2.1555	2.1555	3.4953	2.8077	2.8077
C4	4.1605	2.5379	1.5301		1.5277	4.9372	2.7846	2.7846	2.1580	2.1580	1.0949	1.0949	2.1765	2.1736	2.1736
C5	5.2940	3.9036	2.5448	1.5277		6.2515	4.2058	4.2058	2.7736	2.7736	2.1570	2.1570	1.0912	1.0922	1.0922
H6	1.3403	2.4007	3.7371	4.9372	6.2515		2.6433	2.6433	4.0136	4.0136	5.0679	5.0679	7.1022	6.4618	6.4618
H7	2.4251	1.0909	2.1599	2.7846	4.2058	2.6433		1.7699	3.0590	2.5001	2.5576	3.1053	4.8851	4.4231	4.7628
H8	2.4251	1.0909	2.1599	2.7846	4.2058	2.6433	1.7699		2.5001	3.0590	3.1053	2.5576	4.8851	4.7628	4.4231
H9	2.9081	2.1527	1.0944	2.1580	2.7736	4.0136	3.0590	2.5001		1.7556	3.0591	2.5064	3.7762	3.1318	2.5908
H10	2.9081	2.1527	1.0944	2.1580	2.7736	4.0136	2.5001	3.0590	1.7556		2.5064	3.0591	3.7762	2.5908	3.1318
H11	4.4614	2.7599	2.1555	1.0949	2.1570	5.0679	2.5576	3.1053	3.0591	2.5064		1.7524	2.4979	2.5185	3.0713
H12	4.4614	2.7599	2.1555	1.0949	2.1570	5.0679	3.1053	2.5576	2.5064	3.0591	1.7524		2.4979	3.0713	2.5185
H13	6.2422	4.7086	3.4953	2.1765	1.0912	7.1022	4.8851	4.8851	3.7762	3.7762	2.4979	2.4979		1.7643	1.7643
H14	5.4191	4.2251	2.8077	2.1736	1.0922	6.4618	4.4231	4.7628	3.1318	2.5908	2.5185	3.0713	1.7643		1.7634
H15	5.4191	4.2251	2.8077	2.1736	1.0922	6.4618	4.7628	4.4231	2.5908	3.1318	3.0713	2.5185	1.7643	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.644	S1	C2	H7	109.230
S1	C2	H8	109.230	C2	S1	H6	96.946
C2	C3	C4	112.293	C2	C3	H9	109.368
C2	C3	H10	109.368	C3	C2	H7	110.142
C3	C2	H8	110.142	C3	C4	C5	112.653
C3	C4	H11	109.276	C3	C4	H12	109.276
C4	C3	H9	109.501	C4	C3	H10	109.501
C4	C5	H13	111.322	C4	C5	H14	111.031
C4	C5	H15	111.031	C5	C4	H11	109.561
C5	C4	H12	109.561	H7	C2	H8	108.427
H9	C3	H10	106.649	H11	C4	H12	106.314
H13	C5	H14	107.813	H13	C5	H15	107.813
H14	C5	H15	107.669

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

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