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	hartrees
Energy at 0K	-555.729168
Energy at 298.15K
HF Energy	-554.882225
Nuclear repulsion energy	223.920517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3022	30.66
2	A'	3106	2959	34.55
3	A'	3082	2936	43.60
4	A'	3079	2933	14.39
5	A'	3074	2928	2.33
6	A'	2772	2641	7.20
7	A'	1532	1460	5.59
8	A'	1519	1447	2.35
9	A'	1512	1440	0.92
10	A'	1508	1437	0.34
11	A'	1438	1370	2.75
12	A'	1429	1361	4.67
13	A'	1371	1306	13.89
14	A'	1289	1228	19.49
15	A'	1161	1106	1.19
16	A'	1106	1054	0.30
17	A'	1064	1014	0.09
18	A'	946	902	1.95
19	A'	868	827	1.63
20	A'	779	742	1.69
21	A'	396	377	0.80
22	A'	328	312	0.76
23	A'	152	145	1.30
24	A"	3174	3024	41.22
25	A"	3168	3018	22.94
26	A"	3137	2989	13.69
27	A"	3117	2970	1.06
28	A"	1522	1450	7.60
29	A"	1348	1284	0.29
30	A"	1329	1266	1.33
31	A"	1254	1195	0.45
32	A"	1102	1050	1.76
33	A"	949	904	1.15
34	A"	820	781	0.04
35	A"	768	732	1.96
36	A"	251	239	0.02
37	A"	154	147	13.34
38	A"	110	105	0.67
39	A"	81	77	8.00

Atom	x (Å)	y (Å)	z (Å)
S1	1.372	-1.849	0.000
C2	-0.241	-0.981	0.000
C3	0.000	0.518	0.000
C4	-1.300	1.310	0.000
C5	-1.062	2.814	0.000
H6	0.876	-3.094	0.000
H7	-0.806	-1.264	0.887
H8	-0.806	-1.264	-0.887
H9	0.589	0.791	-0.879
H10	0.589	0.791	0.879
H11	-1.890	1.033	0.877
H12	-1.890	1.033	-0.877
H13	-2.001	3.366	0.000
H14	-0.495	3.116	0.881
H15	-0.495	3.116	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8315	2.7364	4.1383	5.2606	1.3395	2.4236	2.4236	2.8912	2.8912	4.4402	4.4402	6.2115	5.3771	5.3771
C2	1.8315		1.5189	2.5248	3.8836	2.3893	1.0891	1.0891	2.1455	2.1455	2.7469	2.7469	4.6906	4.1984	4.1984
C3	2.7364	1.5189		1.5227	2.5298	3.7166	2.1479	2.1479	1.0927	1.0927	2.1460	2.1460	3.4809	2.7871	2.7871
C4	4.1383	2.5248	1.5227		1.5228	4.9123	2.7674	2.7674	2.1474	2.1474	1.0927	1.0927	2.1722	2.1644	2.1644
C5	5.2606	3.8836	2.5298	1.5228		6.2177	4.1816	4.1816	2.7552	2.7552	2.1514	2.1514	1.0895	1.0904	1.0904
H6	1.3395	2.3893	3.7166	4.9123	6.2177		2.6388	2.6388	3.9934	3.9934	5.0444	5.0444	7.0718	6.4196	6.4196
H7	2.4236	1.0891	2.1479	2.7674	4.1816	2.6388		1.7737	3.0478	2.4840	2.5396	3.0923	4.8637	4.3907	4.7334
H8	2.4236	1.0891	2.1479	2.7674	4.1816	2.6388	1.7737		2.4840	3.0478	3.0923	2.5396	4.8637	4.7334	4.3907
H9	2.8912	2.1455	1.0927	2.1474	2.7552	3.9934	3.0478	2.4840		1.7584	3.0474	2.4901	3.7567	3.1108	2.5647
H10	2.8912	2.1455	1.0927	2.1474	2.7552	3.9934	2.4840	3.0478	1.7584		2.4901	3.0474	3.7567	2.5647	3.1108
H11	4.4402	2.7469	2.1460	1.0927	2.1514	5.0444	2.5396	3.0923	3.0474	2.4901		1.7548	2.4955	2.5065	3.0620
H12	4.4402	2.7469	2.1460	1.0927	2.1514	5.0444	3.0923	2.5396	2.4901	3.0474	1.7548		2.4955	3.0620	2.5065
H13	6.2115	4.6906	3.4809	2.1722	1.0895	7.0718	4.8637	4.8637	3.7567	3.7567	2.4955	2.4955		1.7631	1.7631
H14	5.3771	4.1984	2.7871	2.1644	1.0904	6.4196	4.3907	4.7334	3.1108	2.5647	2.5065	3.0620	1.7631		1.7628
H15	5.3771	4.1984	2.7871	2.1644	1.0904	6.4196	4.7334	4.3907	2.5647	3.1108	3.0620	2.5065	1.7631	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.163	S1	C2	H7	109.521
S1	C2	H8	109.521	C2	S1	H6	96.551
C2	C3	C4	112.218	C2	C3	H9	109.393
C2	C3	H10	109.393	C3	C2	H7	109.793
C3	C2	H8	109.793	C3	C4	C5	112.333
C3	C4	H11	109.175	C3	C4	H12	109.175
C4	C3	H9	109.281	C4	C3	H10	109.281
C4	C5	H13	111.429	C4	C5	H14	110.748
C4	C5	H15	110.748	C5	C4	H11	109.586
C5	C4	H12	109.586	H7	C2	H8	109.038
H9	C3	H10	107.143	H11	C4	H12	106.831
H13	C5	H14	107.955	H13	C5	H15	107.955
H14	C5	H15	107.866

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

using model chemistry: MP2=FULL/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: MP2=FULL/TZVP

States and conformations

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