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	hartrees
Energy at 0K	-555.627849
Energy at 298.15K	-555.638732
HF Energy	-554.872312
Nuclear repulsion energy	237.673200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3021	21.65
2	A	3175	3017	12.96
3	A	3160	3002	32.20
4	A	3150	2993	27.19
5	A	3111	2956	19.69
6	A	3085	2932	7.49
7	A	3075	2922	20.55
8	A	3065	2913	29.96
9	A	3058	2906	15.68
10	A	2782	2644	4.44
11	A	1529	1453	5.18
12	A	1515	1440	9.99
13	A	1513	1438	5.61
14	A	1510	1435	4.86
15	A	1497	1423	1.30
16	A	1427	1356	8.37
17	A	1425	1354	2.57
18	A	1393	1324	0.87
19	A	1351	1284	12.01
20	A	1314	1249	0.49
21	A	1294	1230	3.37
22	A	1203	1143	1.19
23	A	1151	1094	3.33
24	A	1144	1087	9.67
25	A	1064	1011	0.18
26	A	1027	976	4.95
27	A	985	936	2.62
28	A	907	862	7.96
29	A	880	836	2.21
30	A	805	765	4.92
31	A	648	616	2.40
32	A	463	440	0.46
33	A	390	370	1.17
34	A	341	324	0.91
35	A	269	256	0.28
36	A	236	225	0.30
37	A	220	209	0.39
38	A	205	195	16.27
39	A	107	102	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.969	-1.204	-0.004
H2	1.227	-0.943	1.282
C3	1.212	1.555	-0.023
H4	1.405	1.585	1.055
H5	0.793	2.522	-0.321
C6	0.232	0.431	-0.349
H7	0.058	0.411	-1.433
C8	-1.114	0.627	0.354
H9	-1.428	1.666	0.183
H10	-0.963	0.516	1.435
C11	-2.213	-0.319	-0.125
H12	-2.395	-0.182	-1.196
H13	-1.929	-1.360	0.042
H14	-3.150	-0.126	0.405
H15	2.165	1.408	-0.535

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3375	2.7699	3.0155	3.7441	1.8264	2.3408	2.7964	3.7436	2.9603	3.3050	3.7126	2.9029	4.2776	2.9217
H2	1.3375		2.8185	2.5449	3.8431	2.3535	3.2511	2.9673	3.8805	2.6357	3.7681	4.4540	3.4164	4.5380	3.1165
C3	2.7699	2.8185		1.0955	1.0955	1.5266	2.1513	2.5319	2.6498	2.8171	3.9049	4.1720	4.2858	4.6941	1.0923
H4	3.0155	2.5449	1.0955		1.7740	2.1635	3.0630	2.7844	2.9647	2.6259	4.2548	4.7573	4.5627	4.9090	1.7718
H5	3.7441	3.8431	1.0955	1.7740		2.1656	2.4967	2.7720	2.4333	3.1933	4.1407	4.2715	4.7557	4.8053	1.7803
C6	1.8264	2.3535	1.5266	2.1635	2.1656		1.0974	1.5310	2.1360	2.1495	2.5669	2.8276	2.8340	3.5097	2.1740
H7	2.3408	3.2511	2.1513	3.0630	2.4967	1.0974		2.1474	2.5284	3.0461	2.7202	2.5352	3.0430	3.7359	2.4977
C8	2.7964	2.9673	2.5319	2.7844	2.7720	1.5310	2.1474		1.0981	1.0976	1.5269	2.1677	2.1706	2.1718	3.4858
H9	3.7436	3.8805	2.6498	2.9647	2.4333	2.1360	2.5284	1.0981		1.7622	2.1559	2.5005	3.0701	2.4951	3.6729
H10	2.9603	2.6357	2.8171	2.6259	3.1933	2.1495	3.0461	1.0976	1.7622		2.1659	3.0759	2.5286	2.5013	3.8033
C11	3.3050	3.7681	3.9049	4.2548	4.1407	2.5669	2.7202	1.5269	2.1559	2.1659		1.0951	1.0921	1.0937	4.7239
H12	3.7126	4.4540	4.1720	4.7573	4.2715	2.8276	2.5352	2.1677	2.5005	3.0759	1.0951		1.7709	1.7705	4.8747
H13	2.9029	3.4164	4.2858	4.5627	4.7557	2.8340	3.0430	2.1706	3.0701	2.5286	1.0921	1.7709		1.7735	4.9759
H14	4.2776	4.5380	4.6941	4.9090	4.8053	3.5097	3.7359	2.1718	2.4951	2.5013	1.0937	1.7705	1.7735		5.6114
H15	2.9217	3.1165	1.0923	1.7718	1.7803	2.1740	2.4977	3.4858	3.6729	3.8033	4.7239	4.8747	4.9759	5.6114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.090	S1	C6	H7	103.548
S1	C6	C8	112.502	H2	S1	C6	94.863
C3	C6	H7	109.046	C3	C6	C8	111.806
H4	C3	H5	108.135	H4	C3	C6	110.116
H4	C3	H15	108.168	H5	C3	C6	110.282
H5	C3	H15	108.922	C6	C3	H15	111.137
C6	C8	H9	107.533	C6	C8	H10	108.597
C6	C8	C11	114.166	H7	C6	C8	108.443
C8	C11	H12	110.452	C8	C11	H13	110.859
C8	C11	H14	110.865	H9	C8	H10	106.756
H9	C8	C11	109.342	H10	C8	C11	110.158
H12	C11	H13	108.124	H12	C11	H14	107.981
H13	C11	H14	108.459

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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