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	hartrees
Energy at 0K	-555.726063
Energy at 298.15K
HF Energy	-554.881848
Nuclear repulsion energy	222.797688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3127	3011
2	A'	3071	2957
3	A'	3045	2932
4	A'	3043	2930
5	A'	3036	2924
6	A'	2728	2626
7	A'	1525	1468
8	A'	1511	1455
9	A'	1505	1449
10	A'	1502	1446
11	A'	1433	1380
12	A'	1426	1373
13	A'	1365	1315
14	A'	1281	1234
15	A'	1149	1106
16	A'	1090	1050
17	A'	1048	1009
18	A'	936	901
19	A'	859	827
20	A'	758	729
21	A'	391	376
22	A'	323	311
23	A'	151	146
24	A"	3132	3016
25	A"	3123	3007
26	A"	3093	2978
27	A"	3072	2958
28	A"	1512	1456
29	A"	1338	1288
30	A"	1319	1270
31	A"	1247	1201
32	A"	1091	1050
33	A"	941	906
34	A"	812	782
35	A"	758	730
36	A"	244	235
37	A"	145	140
38	A"	109	105
39	A"	79	76

Atom	x (Å)	y (Å)	z (Å)
S1	1.378	-1.863	0.000
C2	-0.243	-0.984	0.000
C3	0.000	0.522	0.000
C4	-1.306	1.319	0.000
C5	-1.066	2.830	0.000
H6	0.870	-3.107	0.000
H7	-0.809	-1.268	0.890
H8	-0.809	-1.268	-0.890
H9	0.590	0.796	-0.882
H10	0.590	0.796	0.882
H11	-1.897	1.042	0.881
H12	-1.897	1.042	-0.881
H13	-2.009	3.383	0.000
H14	-0.497	3.132	0.885
H15	-0.497	3.132	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8440	2.7550	4.1632	5.2917	1.3433	2.4351	2.4351	2.9104	2.9104	4.4654	4.4654	6.2448	5.4084	5.4084
C2	1.8440		1.5257	2.5368	3.9021	2.3970	1.0926	1.0926	2.1543	2.1543	2.7596	2.7596	4.7107	4.2176	4.2176
C3	2.7550	1.5257		1.5298	2.5422	3.7321	2.1573	2.1573	1.0965	1.0965	2.1549	2.1549	3.4958	2.8000	2.8000
C4	4.1632	2.5368	1.5298		1.5298	4.9322	2.7813	2.7813	2.1560	2.1560	1.0966	1.0966	2.1802	2.1730	2.1730
C5	5.2917	3.9021	2.5422	1.5298		6.2449	4.2021	4.2021	2.7679	2.7679	2.1599	2.1599	1.0934	1.0943	1.0943
H6	1.3433	2.3970	3.7321	4.9322	6.2449		2.6442	2.6442	4.0111	4.0111	5.0640	5.0640	7.1000	6.4478	6.4478
H7	2.4351	1.0926	2.1573	2.7813	4.2021	2.6442		1.7797	3.0597	2.4942	2.5535	3.1074	4.8855	4.4114	4.7550
H8	2.4351	1.0926	2.1573	2.7813	4.2021	2.6442	1.7797		2.4942	3.0597	3.1074	2.5535	4.8855	4.7550	4.4114
H9	2.9104	2.1543	1.0965	2.1560	2.7679	4.0111	3.0597	2.4942		1.7649	3.0588	2.4994	3.7723	3.1246	2.5767
H10	2.9104	2.1543	1.0965	2.1560	2.7679	4.0111	2.4942	3.0597	1.7649		2.4994	3.0588	3.7723	2.5767	3.1246
H11	4.4654	2.7596	2.1549	1.0966	2.1599	5.0640	2.5535	3.1074	3.0588	2.4994		1.7619	2.5039	2.5154	3.0734
H12	4.4654	2.7596	2.1549	1.0966	2.1599	5.0640	3.1074	2.5535	2.4994	3.0588	1.7619		2.5039	3.0734	2.5154
H13	6.2448	4.7107	3.4958	2.1802	1.0934	7.1000	4.8855	4.8855	3.7723	3.7723	2.5039	2.5039		1.7700	1.7700
H14	5.4084	4.2176	2.8000	2.1730	1.0943	6.4478	4.4114	4.7550	3.1246	2.5767	2.5154	3.0734	1.7700		1.7699
H15	5.4084	4.2176	2.8000	2.1730	1.0943	6.4478	4.7550	4.4114	2.5767	3.1246	3.0734	2.5154	1.7700	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.324	S1	C2	H7	109.363
S1	C2	H8	109.363	C2	S1	H6	96.266
C2	C3	C4	112.246	C2	C3	H9	109.391
C2	C3	H10	109.391	C3	C2	H7	109.853
C3	C2	H8	109.853	C3	C4	C5	112.382
C3	C4	H11	109.158	C3	C4	H12	109.158
C4	C3	H9	109.247	C4	C3	H10	109.247
C4	C5	H13	111.343	C4	C5	H14	110.709
C4	C5	H15	110.709	C5	C4	H11	109.543
C5	C4	H12	109.543	H7	C2	H8	109.070
H9	C3	H10	107.187	H11	C4	H12	106.904
H13	C5	H14	108.012	H13	C5	H15	108.012
H14	C5	H15	107.928

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

using model chemistry: MP4/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: MP4/TZVP

States and conformations

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