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	hartrees
Energy at 0K	-555.728085
Energy at 298.15K
HF Energy	-554.881796
Nuclear repulsion energy	222.694406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3117	3002
2	A'	3068	2955
3	A'	3039	2927
4	A'	3037	2925
5	A'	3031	2919
6	A'	2709	2610
7	A'	1524	1468
8	A'	1510	1454
9	A'	1505	1449
10	A'	1501	1446
11	A'	1434	1381
12	A'	1428	1375
13	A'	1366	1315
14	A'	1281	1234
15	A'	1148	1106
16	A'	1089	1049
17	A'	1047	1008
18	A'	936	901
19	A'	859	827
20	A'	755	727
21	A'	391	377
22	A'	323	311
23	A'	151	146
24	A"	3127	3012
25	A"	3113	2998
26	A"	3085	2971
27	A"	3063	2950
28	A"	1511	1455
29	A"	1338	1288
30	A"	1319	1270
31	A"	1247	1201
32	A"	1090	1050
33	A"	940	906
34	A"	811	781
35	A"	756	729
36	A"	243	234
37	A"	147	141
38	A"	109	105
39	A"	81	78

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.864	0.000
C2	-0.243	-0.984	0.000
C3	0.000	0.523	0.000
C4	-1.306	1.320	0.000
C5	-1.066	2.832	0.000
H6	0.870	-3.109	0.000
H7	-0.809	-1.269	0.890
H8	-0.809	-1.269	-0.890
H9	0.591	0.796	-0.883
H10	0.591	0.796	0.883
H11	-1.898	1.043	0.881
H12	-1.898	1.043	-0.881
H13	-2.010	3.384	0.000
H14	-0.497	3.133	0.885
H15	-0.497	3.133	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8452	2.7566	4.1653	5.2942	1.3448	2.4357	2.4357	2.9117	2.9117	4.4678	4.4678	6.2475	5.4110	5.4110
C2	1.8452		1.5264	2.5378	3.9036	2.3989	1.0926	1.0926	2.1550	2.1550	2.7609	2.7609	4.7123	4.2193	4.2193
C3	2.7566	1.5264		1.5304	2.5432	3.7347	2.1583	2.1583	1.0967	1.0967	2.1559	2.1559	3.4970	2.8011	2.8011
C4	4.1653	2.5378	1.5304		1.5304	4.9352	2.7829	2.7829	2.1568	2.1568	1.0969	1.0969	2.1808	2.1739	2.1739
C5	5.2942	3.9036	2.5432	1.5304		6.2484	4.2043	4.2043	2.7690	2.7690	2.1605	2.1605	1.0938	1.0948	1.0948
H6	1.3448	2.3989	3.7347	4.9352	6.2484		2.6452	2.6452	4.0136	4.0136	5.0671	5.0671	7.1036	6.4515	6.4515
H7	2.4357	1.0926	2.1583	2.7829	4.2043	2.6452		1.7799	3.0607	2.4951	2.5555	3.1092	4.8878	4.4137	4.7573
H8	2.4357	1.0926	2.1583	2.7829	4.2043	2.6452	1.7799		2.4951	3.0607	3.1092	2.5555	4.8878	4.7573	4.4137
H9	2.9117	2.1550	1.0967	2.1568	2.7690	4.0136	3.0607	2.4951		1.7652	3.0600	2.5005	3.7737	3.1259	2.5780
H10	2.9117	2.1550	1.0967	2.1568	2.7690	4.0136	2.4951	3.0607	1.7652		2.5005	3.0600	3.7737	2.5780	3.1259
H11	4.4678	2.7609	2.1559	1.0969	2.1605	5.0671	2.5555	3.1092	3.0600	2.5005		1.7623	2.5044	2.5164	3.0745
H12	4.4678	2.7609	2.1559	1.0969	2.1605	5.0671	3.1092	2.5555	2.5005	3.0600	1.7623		2.5044	3.0745	2.5164
H13	6.2475	4.7123	3.4970	2.1808	1.0938	7.1036	4.8878	4.8878	3.7737	3.7737	2.5044	2.5044		1.7707	1.7707
H14	5.4110	4.2193	2.8011	2.1739	1.0948	6.4515	4.4137	4.7573	3.1259	2.5780	2.5164	3.0745	1.7707		1.7705
H15	5.4110	4.2193	2.8011	2.1739	1.0948	6.4515	4.7573	4.4137	2.5780	3.1259	3.0745	2.5164	1.7707	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.322	S1	C2	H7	109.323
S1	C2	H8	109.323	C2	S1	H6	96.266
C2	C3	C4	112.241	C2	C3	H9	109.386
C2	C3	H10	109.386	C3	C2	H7	109.884
C3	C2	H8	109.884	C3	C4	C5	112.378
C3	C4	H11	109.169	C3	C4	H12	109.169
C4	C3	H9	109.257	C4	C3	H10	109.257
C4	C5	H13	111.324	C4	C5	H14	110.717
C4	C5	H15	110.717	C5	C4	H11	109.536
C5	C4	H12	109.536	H7	C2	H8	109.087
H9	C3	H10	107.182	H11	C4	H12	106.899
H13	C5	H14	108.015	H13	C5	H15	108.015
H14	C5	H15	107.925

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

using model chemistry: QCISD(T)/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: QCISD(T)/TZVP

States and conformations

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