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	hartrees
Energy at 0K	-555.649695
Energy at 298.15K
HF Energy	-554.836904
Nuclear repulsion energy	221.621960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3138	3034
2	A'	3060	2959
3	A'	3046	2945
4	A'	3039	2939
5	A'	3034	2934
6	A'	2729	2638
7	A'	1500	1450
8	A'	1489	1440
9	A'	1480	1431
10	A'	1478	1429
11	A'	1412	1365
12	A'	1398	1352
13	A'	1329	1285
14	A'	1242	1201
15	A'	1138	1100
16	A'	1093	1057
17	A'	1054	1019
18	A'	930	900
19	A'	856	828
20	A'	759	734
21	A'	388	375
22	A'	322	311
23	A'	150	145
24	A"	3132	3028
25	A"	3123	3019
26	A"	3093	2990
27	A"	3074	2972
28	A"	1490	1441
29	A"	1322	1278
30	A"	1301	1258
31	A"	1228	1187
32	A"	1071	1036
33	A"	921	891
34	A"	790	764
35	A"	741	716
36	A"	254	246
37	A"	187	181
38	A"	113	110
39	A"	98	95

Atom	x (Å)	y (Å)	z (Å)
S1	1.390	-1.863	0.000
C2	-0.236	-0.991	0.000
C3	0.000	0.525	0.000
C4	-1.316	1.319	0.000
C5	-1.083	2.838	0.000
H6	0.884	-3.118	0.000
H7	-0.812	-1.286	0.897
H8	-0.812	-1.286	-0.897
H9	0.601	0.803	-0.890
H10	0.601	0.803	0.890
H11	-1.915	1.034	0.889
H12	-1.915	1.034	-0.889
H13	-2.040	3.392	0.000
H14	-0.510	3.148	0.894
H15	-0.510	3.148	-0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8449	2.7632	4.1772	5.3118	1.3528	2.4467	2.4467	2.9192	2.9192	4.4838	4.4838	6.2753	5.4334	5.4334
C2	1.8449		1.5343	2.5504	3.9214	2.4038	1.1063	1.1063	2.1704	2.1704	2.7766	2.7766	4.7397	4.2436	4.2436
C3	2.7632	1.5343		1.5368	2.5539	3.7488	2.1781	2.1781	1.1094	1.1094	2.1716	2.1716	3.5186	2.8179	2.8179
C4	4.1772	2.5504	1.5368		1.5357	4.9528	2.8012	2.8012	2.1755	2.1755	1.1095	1.1095	2.1953	2.1893	2.1893
C5	5.3118	3.9214	2.5539	1.5357		6.2723	4.2288	4.2288	2.7877	2.7877	2.1760	2.1760	1.1054	1.1069	1.1069
H6	1.3528	2.4038	3.7488	4.9528	6.2723		2.6531	2.6531	4.0305	4.0305	5.0856	5.0856	7.1365	6.4814	6.4814
H7	2.4467	1.1063	2.1781	2.8012	4.2288	2.6531		1.7945	3.0910	2.5219	2.5686	3.1285	4.9188	4.4445	4.7919
H8	2.4467	1.1063	2.1781	2.8012	4.2288	2.6531	1.7945		2.5219	3.0910	3.1285	2.5686	4.9188	4.7919	4.4445
H9	2.9192	2.1704	1.1094	2.1755	2.7877	4.0305	3.0910	2.5219		1.7802	3.0901	2.5267	3.8041	3.1493	2.5952
H10	2.9192	2.1704	1.1094	2.1755	2.7877	4.0305	2.5219	3.0910	1.7802		2.5267	3.0901	3.8041	2.5952	3.1493
H11	4.4838	2.7766	2.1716	1.1095	2.1760	5.0856	2.5686	3.1285	3.0901	2.5267		1.7776	2.5231	2.5389	3.1023
H12	4.4838	2.7766	2.1716	1.1095	2.1760	5.0856	3.1285	2.5686	2.5267	3.0901	1.7776		2.5231	3.1023	2.5389
H13	6.2753	4.7397	3.5186	2.1953	1.1054	7.1365	4.9188	4.9188	3.8041	3.8041	2.5231	2.5231		1.7890	1.7890
H14	5.4334	4.2436	2.8179	2.1893	1.1069	6.4814	4.4445	4.7919	3.1493	2.5952	2.5389	3.1023	1.7890		1.7881
H15	5.4334	4.2436	2.8179	2.1893	1.1069	6.4814	4.7919	4.4445	2.5952	3.1493	3.1023	2.5389	1.7890	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.369	S1	C2	H7	109.447
S1	C2	H8	109.447	C2	S1	H6	96.267
C2	C3	C4	112.287	C2	C3	H9	109.311
C2	C3	H10	109.311	C3	C2	H7	110.085
C3	C2	H8	110.085	C3	C4	C5	112.442
C3	C4	H11	109.231	C3	C4	H12	109.231
C4	C3	H9	109.536	C4	C3	H10	109.536
C4	C5	H13	111.405	C4	C5	H14	110.838
C4	C5	H15	110.838	C5	C4	H11	109.644
C5	C4	H12	109.644	H7	C2	H8	108.389
H9	C3	H10	106.703	H11	C4	H12	106.470
H13	C5	H14	107.932	H13	C5	H15	107.932
H14	C5	H15	107.748

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

using model chemistry: MP4/cc-pVDZ

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/cc-pVDZ

States and conformations

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