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	hartrees
Energy at 0K	-555.567678
Energy at 298.15K
HF Energy	-554.822732
Nuclear repulsion energy	224.150367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3016	28.48
2	A'	3150	2943	32.09
3	A'	3129	2924	32.12
4	A'	3125	2920	19.39
5	A'	3118	2914	3.31
6	A'	2835	2649	14.28
7	A'	1571	1468	3.10
8	A'	1559	1457	1.59
9	A'	1548	1447	2.32
10	A'	1547	1446	0.98
11	A'	1469	1373	1.82
12	A'	1450	1355	5.83
13	A'	1389	1298	12.70
14	A'	1302	1217	21.36
15	A'	1176	1099	1.68
16	A'	1120	1046	0.38
17	A'	1081	1010	0.31
18	A'	964	901	3.27
19	A'	889	831	1.69
20	A'	794	742	1.80
21	A'	401	374	0.89
22	A'	333	311	0.78
23	A'	156	146	1.42
24	A"	3225	3013	46.90
25	A"	3218	3007	13.25
26	A"	3185	2976	17.58
27	A"	3166	2959	1.71
28	A"	1563	1460	5.98
29	A"	1374	1284	0.18
30	A"	1354	1265	1.12
31	A"	1279	1195	0.41
32	A"	1126	1052	1.31
33	A"	961	898	1.38
34	A"	820	766	0.02
35	A"	760	710	2.91
36	A"	263	245	0.04
37	A"	183	171	16.98
38	A"	116	108	1.94
39	A"	100	93	5.08

Atom	x (Å)	y (Å)	z (Å)
S1	1.385	-1.838	0.000
C2	-0.224	-0.984	0.000
C3	0.000	0.520	0.000
C4	-1.311	1.298	0.000
C5	-1.093	2.805	0.000
H6	0.901	-3.077	0.000
H7	-0.791	-1.273	0.883
H8	-0.791	-1.273	-0.883
H9	0.588	0.799	-0.876
H10	0.588	0.799	0.876
H11	-1.898	1.012	0.875
H12	-1.898	1.012	-0.875
H13	-2.039	3.342	0.000
H14	-0.531	3.114	0.880
H15	-0.531	3.114	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8213	2.7347	4.1349	5.2622	1.3308	2.4152	2.4152	2.8906	2.8906	4.4344	4.4344	6.2090	5.3823	5.3823
C2	1.8213		1.5206	2.5272	3.8869	2.3761	1.0885	1.0885	2.1461	2.1461	2.7479	2.7479	4.6911	4.2028	4.2028
C3	2.7347	1.5206		1.5238	2.5323	3.7084	2.1493	2.1493	1.0918	1.0918	2.1469	2.1469	3.4811	2.7903	2.7903
C4	4.1349	2.5272	1.5238		1.5227	4.9018	2.7671	2.7671	2.1500	2.1500	1.0918	1.0918	2.1700	2.1639	2.1639
C5	5.2622	3.8869	2.5323	1.5227		6.2103	4.1828	4.1828	2.7598	2.7598	2.1514	2.1514	1.0881	1.0888	1.0888
H6	1.3308	2.3761	3.7084	4.9018	6.2103		2.6260	2.6260	3.9863	3.9863	5.0315	5.0315	7.0600	6.4155	6.4155
H7	2.4152	1.0885	2.1493	2.7671	4.1828	2.6260		1.7662	3.0479	2.4887	2.5386	3.0878	4.8612	4.3947	4.7351
H8	2.4152	1.0885	2.1493	2.7671	4.1828	2.6260	1.7662		2.4887	3.0479	3.0878	2.5386	4.8612	4.7351	4.3947
H9	2.8906	2.1461	1.0918	2.1500	2.7598	3.9863	3.0479	2.4887		1.7529	3.0486	2.4954	3.7598	3.1142	2.5717
H10	2.8906	2.1461	1.0918	2.1500	2.7598	3.9863	2.4887	3.0479	1.7529		2.4954	3.0486	3.7598	2.5717	3.1142
H11	4.4344	2.7479	2.1469	1.0918	2.1514	5.0315	2.5386	3.0878	3.0486	2.4954		1.7495	2.4929	2.5081	3.0609
H12	4.4344	2.7479	2.1469	1.0918	2.1514	5.0315	3.0878	2.5386	2.4954	3.0486	1.7495		2.4929	3.0609	2.5081
H13	6.2090	4.6911	3.4811	2.1700	1.0881	7.0600	4.8612	4.8612	3.7598	3.7598	2.4929	2.4929		1.7606	1.7606
H14	5.3823	4.2028	2.7903	2.1639	1.0888	6.4155	4.3947	4.7351	3.1142	2.5717	2.5081	3.0609	1.7606		1.7596
H15	5.3823	4.2028	2.7903	2.1639	1.0888	6.4155	4.7351	4.3947	2.5717	3.1142	3.0609	2.5081	1.7606	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.507	S1	C2	H7	109.617
S1	C2	H8	109.617	C2	S1	H6	96.606
C2	C3	C4	112.220	C2	C3	H9	109.379
C2	C3	H10	109.379	C3	C2	H7	109.820
C3	C2	H8	109.820	C3	C4	C5	112.445
C3	C4	H11	109.215	C3	C4	H12	109.215
C4	C3	H9	109.462	C4	C3	H10	109.462
C4	C5	H13	111.354	C4	C5	H14	110.817
C4	C5	H15	110.817	C5	C4	H11	109.649
C5	C4	H12	109.649	H7	C2	H8	108.443
H9	C3	H10	106.790	H11	C4	H12	106.488
H13	C5	H14	107.950	H13	C5	H15	107.950
H14	C5	H15	107.812

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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