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	hartrees
Energy at 0K	-555.132762
Energy at 298.15K	-555.143542
HF Energy	-554.703588
Nuclear repulsion energy	232.783859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3027	24.63
2	A	3159	3023	17.89
3	A	3138	3003	42.70
4	A	3130	2995	30.84
5	A	3095	2961	12.76
6	A	3074	2942	11.44
7	A	3060	2928	21.88
8	A	3051	2919	27.42
9	A	3032	2901	24.83
10	A	2503	2395	40.50
11	A	1581	1512	6.17
12	A	1569	1501	8.37
13	A	1568	1500	0.82
14	A	1564	1497	10.37
15	A	1556	1489	1.75
16	A	1486	1422	8.20
17	A	1485	1421	4.57
18	A	1430	1368	2.04
19	A	1378	1318	10.11
20	A	1367	1308	2.59
21	A	1325	1267	4.60
22	A	1230	1177	1.56
23	A	1163	1113	8.82
24	A	1157	1107	3.63
25	A	1066	1020	2.23
26	A	1051	1006	6.16
27	A	1015	971	4.14
28	A	877	839	1.77
29	A	860	823	9.62
30	A	813	778	10.81
31	A	584	559	6.70
32	A	467	447	0.52
33	A	377	361	1.38
34	A	333	319	1.10
35	A	255	244	0.36
36	A	236	225	0.22
37	A	219	210	0.28
38	A	186	178	26.16
39	A	113	108	0.20

Atom	x (Å)	y (Å)	z (Å)
S1	1.047	-1.213	-0.009
H2	1.290	-0.964	1.327
C3	1.157	1.638	-0.015
H4	1.352	1.674	1.068
H5	0.702	2.596	-0.311
C6	0.202	0.480	-0.357
H7	0.044	0.437	-1.445
C8	-1.163	0.607	0.352
H9	-1.527	1.634	0.173
H10	-1.011	0.514	1.441
C11	-2.231	-0.400	-0.122
H12	-2.413	-0.291	-1.201
H13	-1.910	-1.432	0.069
H14	-3.182	-0.229	0.402
H15	2.116	1.528	-0.535

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3803	2.8535	3.0962	3.8366	1.9239	2.4068	2.8855	3.8425	3.0521	3.3792	3.7739	2.9660	4.3613	2.9889
H2	1.3803		2.9305	2.6509	3.9622	2.4705	3.3465	3.0714	4.0018	2.7364	3.8489	4.5338	3.4702	4.6255	3.2183
C3	2.8535	2.9305		1.1005	1.1006	1.5394	2.1739	2.5643	2.6900	2.8424	3.9552	4.2275	4.3401	4.7417	1.0970
H4	3.0962	2.6509	1.1005		1.7812	2.1859	3.0910	2.8238	3.0151	2.6585	4.3078	4.8151	4.6135	4.9622	1.7814
H5	3.8366	3.9622	1.1006	1.7812		2.1749	2.5259	2.8059	2.4758	3.2154	4.1976	4.3399	4.8159	4.8558	1.7857
C6	1.9239	2.4705	1.5394	2.1859	2.1749		1.1002	1.5434	2.1456	2.1690	2.5983	2.8541	2.8806	3.5401	2.1892
H7	2.4068	3.3465	2.1739	3.0910	2.5259	1.1002		2.1714	2.5534	3.0735	2.7623	2.5744	3.0992	3.7768	2.5119
C8	2.8855	3.0714	2.5643	2.8238	2.8059	1.5434	2.1714		1.1041	1.1032	1.5432	2.1871	2.1902	2.1864	3.5190
H9	3.8425	4.0018	2.6900	3.0151	2.4758	2.1456	2.5534	1.1041		1.7688	2.1730	2.5262	3.0916	2.5027	3.7125
H10	3.0521	2.7364	2.8424	2.6585	3.2154	2.1690	3.0735	1.1032	1.7688		2.1832	3.0975	2.5447	2.5192	3.8350
C11	3.3792	3.8489	3.9552	4.3078	4.1976	2.5983	2.7623	1.5432	2.1730	2.1832		1.1001	1.0970	1.0989	4.7735
H12	3.7739	4.5338	4.2275	4.8151	4.3399	2.8541	2.5744	2.1871	2.5262	3.0975	1.1001		1.7796	1.7791	4.9258
H13	2.9660	3.4702	4.3401	4.6135	4.8159	2.8806	3.0992	2.1902	3.0916	2.5447	1.0970	1.7796		1.7819	5.0333
H14	4.3613	4.6255	4.7417	4.9622	4.8558	3.5401	3.7768	2.1864	2.5027	2.5192	1.0989	1.7791	1.7819		5.6598
H15	2.9889	3.2183	1.0970	1.7814	1.7857	2.1892	2.5119	3.5190	3.7125	3.8350	4.7735	4.9258	5.0333	5.6598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.468	S1	C6	H7	102.010
S1	C6	C8	112.189	H2	S1	C6	95.367
C3	C6	H7	109.767	C3	C6	C8	112.573
H4	C3	H5	108.046	H4	C3	C6	110.694
H4	C3	H15	108.322	H5	C3	C6	109.828
H5	C3	H15	108.703	C6	C3	H15	111.164
C6	C8	H9	107.103	C6	C8	H10	108.938
C6	C8	C11	114.665	H7	C6	C8	109.306
C8	C11	H12	110.545	C8	C11	H13	110.975
C8	C11	H14	110.558	H9	C8	H10	106.517
H9	C8	C11	109.215	H10	C8	C11	110.055
H12	C11	H13	108.187	H12	C11	H14	107.998
H13	C11	H14	108.481

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: MP2/6-31G

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 CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: MP2/6-31G

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)