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	hartrees
Energy at 0K	-552.411820
Energy at 298.15K
HF Energy	-551.984677
Nuclear repulsion energy	219.443752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3013	28.12
2	A'	3129	2987	18.31
3	A'	3090	2949	20.89
4	A'	3082	2942	16.72
5	A'	3078	2938	7.22
6	A'	2466	2353	37.03
7	A'	1607	1534	5.75
8	A'	1595	1523	2.47
9	A'	1586	1514	0.60
10	A'	1571	1500	3.85
11	A'	1494	1426	3.07
12	A'	1435	1370	3.44
13	A'	1400	1336	12.40
14	A'	1316	1256	25.36
15	A'	1161	1108	4.98
16	A'	1063	1015	2.32
17	A'	1020	973	1.66
18	A'	931	889	2.56
19	A'	826	789	3.03
20	A'	707	675	4.52
21	A'	399	381	1.37
22	A'	319	305	1.45
23	A'	154	147	1.97
24	A"	3195	3049	18.10
25	A"	3159	3015	42.26
26	A"	3138	2995	6.71
27	A"	3114	2972	1.90
28	A"	1603	1530	7.21
29	A"	1400	1336	0.03
30	A"	1381	1318	0.86
31	A"	1300	1241	0.40
32	A"	1130	1079	0.18
33	A"	972	928	1.94
34	A"	826	789	0.02
35	A"	766	731	5.54
36	A"	257	245	0.01
37	A"	175	167	21.19
38	A"	118	113	6.95
39	A"	99	95	2.83

Atom	x (Å)	y (Å)	z (Å)
S1	1.389	-1.914	0.000
C2	-0.284	-0.976	0.000
C3	0.000	0.537	0.000
C4	-1.316	1.355	0.000
C5	-1.043	2.881	0.000
H6	0.863	-3.182	0.000
H7	-0.839	-1.264	0.895
H8	-0.839	-1.264	-0.895
H9	0.591	0.798	-0.886
H10	0.591	0.798	0.886
H11	-1.907	1.086	0.885
H12	-1.907	1.086	-0.885
H13	-1.981	3.446	0.000
H14	-0.467	3.164	0.889
H15	-0.467	3.164	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9178	2.8166	4.2432	5.3763	1.3737	2.4874	2.4874	2.9623	2.9623	4.5436	4.5436	6.3312	5.4786	5.4786
C2	1.9178		1.5393	2.5498	3.9313	2.4866	1.0918	1.0918	2.1677	2.1677	2.7695	2.7695	4.7366	4.2381	4.2381
C3	2.8166	1.5393		1.5502	2.5660	3.8180	2.1789	2.1789	1.0969	1.0969	2.1729	2.1729	3.5198	2.8123	2.8123
C4	4.2432	2.5498	1.5502		1.5503	5.0339	2.8088	2.8088	2.1759	2.1759	1.0975	1.0975	2.1939	2.1865	2.1865
C5	5.3763	3.9313	2.5660	1.5503		6.3561	4.2457	4.2457	2.7919	2.7919	2.1800	2.1800	1.0953	1.0956	1.0956
H6	1.3737	2.4866	3.8180	5.0339	6.3561		2.7162	2.7162	4.0871	4.0871	5.1649	5.1649	7.2129	6.5447	6.5447
H7	2.4874	1.0918	2.1789	2.8088	4.2457	2.7162		1.7900	3.0774	2.5094	2.5814	3.1357	4.9285	4.4433	4.7879
H8	2.4874	1.0918	2.1789	2.8088	4.2457	2.7162	1.7900		2.5094	3.0774	3.1357	2.5814	4.9285	4.7879	4.4433
H9	2.9623	2.1677	1.0969	2.1759	2.7919	4.0871	3.0774	2.5094		1.7728	3.0758	2.5144	3.7966	3.1412	2.5917
H10	2.9623	2.1677	1.0969	2.1759	2.7919	4.0871	2.5094	3.0774	1.7728		2.5144	3.0758	3.7966	2.5917	3.1412
H11	4.5436	2.7695	2.1729	1.0975	2.1800	5.1649	2.5814	3.1357	3.0758	2.5144		1.7703	2.5215	2.5274	3.0877
H12	4.5436	2.7695	2.1729	1.0975	2.1800	5.1649	3.1357	2.5814	2.5144	3.0758	1.7703		2.5215	3.0877	2.5274
H13	6.3312	4.7366	3.5198	2.1939	1.0953	7.2129	4.9285	4.9285	3.7966	3.7966	2.5215	2.5215		1.7779	1.7779
H14	5.4786	4.2381	2.8123	2.1865	1.0956	6.5447	4.4433	4.7879	3.1412	2.5917	2.5274	3.0877	1.7779		1.7770
H15	5.4786	4.2381	2.8123	2.1865	1.0956	6.5447	4.7879	4.4433	2.5917	3.1412	3.0877	2.5274	1.7779	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.631	S1	C2	H7	108.338
S1	C2	H8	108.338	C2	S1	H6	96.738
C2	C3	C4	111.239	C2	C3	H9	109.482
C2	C3	H10	109.482	C3	C2	H7	110.670
C3	C2	H8	110.670	C3	C4	C5	111.705
C3	C4	H11	109.110	C3	C4	H12	109.110
C4	C3	H9	109.376	C4	C3	H10	109.376
C4	C5	H13	110.873	C4	C5	H14	110.271
C4	C5	H15	110.271	C5	C4	H11	109.650
C5	C4	H12	109.650	H7	C2	H8	110.119
H9	C3	H10	107.819	H11	C4	H12	107.519
H13	C5	H14	108.484	H13	C5	H15	108.484
H14	C5	H15	108.388

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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