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	hartrees
Energy at 0K	-555.631979
Energy at 298.15K
HF Energy	-554.882186
Nuclear repulsion energy	223.760816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3006	31.22
2	A'	3106	2944	35.09
3	A'	3082	2922	44.91
4	A'	3079	2919	13.40
5	A'	3074	2914	2.53
6	A'	2776	2631	7.03
7	A'	1532	1452	5.37
8	A'	1519	1440	2.31
9	A'	1512	1433	0.95
10	A'	1509	1430	0.28
11	A'	1437	1362	2.63
12	A'	1428	1353	4.72
13	A'	1370	1298	13.85
14	A'	1287	1220	20.02
15	A'	1160	1100	1.14
16	A'	1105	1047	0.29
17	A'	1063	1007	0.08
18	A'	945	896	1.86
19	A'	867	822	1.67
20	A'	776	736	1.80
21	A'	396	375	0.81
22	A'	328	311	0.79
23	A'	153	145	1.31
24	A"	3173	3008	44.39
25	A"	3168	3002	21.14
26	A"	3137	2973	13.66
27	A"	3117	2954	1.11
28	A"	1521	1442	7.47
29	A"	1346	1276	0.28
30	A"	1327	1258	1.34
31	A"	1253	1188	0.43
32	A"	1101	1043	1.76
33	A"	949	899	1.11
34	A"	819	777	0.04
35	A"	767	727	1.88
36	A"	251	238	0.02
37	A"	152	144	13.18
38	A"	109	104	0.69
39	A"	81	77	8.31

Atom	x (Å)	y (Å)	z (Å)
S1	1.374	-1.850	0.000
C2	-0.240	-0.982	0.000
C3	0.000	0.519	0.000
C4	-1.302	1.310	0.000
C5	-1.065	2.816	0.000
H6	0.878	-3.094	0.000
H7	-0.806	-1.265	0.887
H8	-0.806	-1.265	-0.887
H9	0.589	0.793	-0.880
H10	0.589	0.793	0.880
H11	-1.891	1.032	0.878
H12	-1.891	1.032	-0.878
H13	-2.006	3.367	0.000
H14	-0.498	3.118	0.882
H15	-0.498	3.118	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8329	2.7390	4.1416	5.2650	1.3394	2.4253	2.4253	2.8942	2.8942	4.4434	4.4434	6.2162	5.3817	5.3817
C2	1.8329		1.5200	2.5264	3.8861	2.3899	1.0899	1.0899	2.1471	2.1471	2.7486	2.7486	4.6935	4.2012	4.2012
C3	2.7390	1.5200		1.5238	2.5315	3.7184	2.1494	2.1494	1.0935	1.0935	2.1476	2.1476	3.4832	2.7889	2.7889
C4	4.1416	2.5264	1.5238		1.5239	4.9146	2.7688	2.7688	2.1489	2.1489	1.0935	1.0935	2.1735	2.1658	2.1658
C5	5.2650	3.8861	2.5315	1.5239		6.2210	4.1840	4.1840	2.7570	2.7570	2.1529	2.1529	1.0903	1.0912	1.0912
H6	1.3394	2.3899	3.7184	4.9146	6.2210		2.6397	2.6397	3.9958	3.9958	5.0465	5.0465	7.0753	6.4232	6.4232
H7	2.4253	1.0899	2.1494	2.7688	4.1840	2.6397		1.7749	3.0500	2.4857	2.5408	3.0940	4.8663	4.3933	4.7363
H8	2.4253	1.0899	2.1494	2.7688	4.1840	2.6397	1.7749		2.4857	3.0500	3.0940	2.5408	4.8663	4.7363	4.3933
H9	2.8942	2.1471	1.0935	2.1489	2.7570	3.9958	3.0500	2.4857		1.7598	3.0495	2.4917	3.7592	3.1129	2.5663
H10	2.8942	2.1471	1.0935	2.1489	2.7570	3.9958	2.4857	3.0500	1.7598		2.4917	3.0495	3.7592	2.5663	3.1129
H11	4.4434	2.7486	2.1476	1.0935	2.1529	5.0465	2.5408	3.0940	3.0495	2.4917		1.7562	2.4969	2.5081	3.0641
H12	4.4434	2.7486	2.1476	1.0935	2.1529	5.0465	3.0940	2.5408	2.4917	3.0495	1.7562		2.4969	3.0641	2.5081
H13	6.2162	4.6935	3.4832	2.1735	1.0903	7.0753	4.8663	4.8663	3.7592	3.7592	2.4969	2.4969		1.7645	1.7645
H14	5.3817	4.2012	2.7889	2.1658	1.0912	6.4232	4.3933	4.7363	3.1129	2.5663	2.5081	3.0641	1.7645		1.7642
H15	5.3817	4.2012	2.7889	2.1658	1.0912	6.4232	4.7363	4.3933	2.5663	3.1129	3.0641	2.5081	1.7645	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.195	S1	C2	H7	109.516
S1	C2	H8	109.516	C2	S1	H6	96.524
C2	C3	C4	112.198	C2	C3	H9	109.398
C2	C3	H10	109.398	C3	C2	H7	109.786
C3	C2	H8	109.786	C3	C4	C5	112.326
C3	C4	H11	109.173	C3	C4	H12	109.173
C4	C3	H9	109.278	C4	C3	H10	109.278
C4	C5	H13	111.410	C4	C5	H14	110.744
C4	C5	H15	110.744	C5	C4	H11	109.584
C5	C4	H12	109.584	H7	C2	H8	109.028
H9	C3	H10	107.161	H11	C4	H12	106.847
H13	C5	H14	107.964	H13	C5	H15	107.964
H14	C5	H15	107.879

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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