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	hartrees
Energy at 0K	-555.881481
Energy at 298.15K
HF Energy	-554.872472
Nuclear repulsion energy	223.356721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	35.63
2	A'	3114	3114	32.80
3	A'	3083	3083	45.95
4	A'	3080	3080	12.85
5	A'	3075	3075	6.70
6	A'	2789	2789	10.68
7	A'	1538	1538	4.48
8	A'	1527	1527	1.70
9	A'	1519	1519	2.16
10	A'	1517	1517	0.06
11	A'	1451	1451	4.28
12	A'	1441	1441	4.99
13	A'	1381	1381	15.93
14	A'	1297	1297	20.90
15	A'	1165	1165	1.45
16	A'	1113	1113	0.30
17	A'	1072	1072	0.05
18	A'	958	958	3.04
19	A'	886	886	1.36
20	A'	789	789	1.88
21	A'	396	396	0.64
22	A'	331	331	0.53
23	A'	154	154	1.12
24	A"	3171	3171	33.60
25	A"	3157	3157	42.99
26	A"	3128	3128	14.95
27	A"	3107	3107	1.20
28	A"	1525	1525	6.98
29	A"	1357	1357	0.12
30	A"	1339	1339	1.69
31	A"	1263	1263	0.78
32	A"	1117	1117	3.30
33	A"	952	952	2.00
34	A"	818	818	0.31
35	A"	761	761	2.50
36	A"	250	250	0.02
37	A"	157	157	14.28
38	A"	108	108	0.70
39	A"	90	90	6.58

Atom	x (Å)	y (Å)	z (Å)
S1	1.385	-1.845	0.000
C2	-0.227	-0.991	0.000
C3	0.000	0.519	0.000
C4	-1.313	1.305	0.000
C5	-1.088	2.818	0.000
H6	0.895	-3.087	0.000
H7	-0.794	-1.277	0.889
H8	-0.794	-1.277	-0.889
H9	0.590	0.799	-0.881
H10	0.590	0.799	0.881
H11	-1.903	1.021	0.880
H12	-1.903	1.021	-0.880
H13	-2.037	3.361	0.000
H14	-0.521	3.126	0.885
H15	-0.521	3.126	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8252	2.7405	4.1481	5.2784	1.3356	2.4211	2.4211	2.8984	2.8984	4.4500	4.4500	6.2300	5.3972	5.3972
C2	1.8252		1.5271	2.5397	3.9048	2.3782	1.0921	1.0921	2.1558	2.1558	2.7619	2.7619	4.7126	4.2209	4.2209
C3	2.7405	1.5271		1.5303	2.5431	3.7161	2.1557	2.1557	1.0964	1.0964	2.1556	2.1556	3.4960	2.8016	2.8016
C4	4.1481	2.5397	1.5303		1.5297	4.9163	2.7799	2.7799	2.1572	2.1572	1.0965	1.0965	2.1792	2.1737	2.1737
C5	5.2784	3.9048	2.5431	1.5297		6.2294	4.2008	4.2008	2.7688	2.7688	2.1605	2.1605	1.0935	1.0947	1.0947
H6	1.3356	2.3782	3.7161	4.9163	6.2294		2.6304	2.6304	3.9967	3.9967	5.0479	5.0479	7.0833	6.4338	6.4338
H7	2.4211	1.0921	2.1557	2.7799	4.2008	2.6304		1.7774	3.0589	2.4951	2.5518	3.1046	4.8830	4.4114	4.7546
H8	2.4211	1.0921	2.1557	2.7799	4.2008	2.6304	1.7774		2.4951	3.0589	3.1046	2.5518	4.8830	4.7546	4.4114
H9	2.8984	2.1558	1.0964	2.1572	2.7688	3.9967	3.0589	2.4951		1.7618	3.0598	2.5026	3.7733	3.1251	2.5785
H10	2.8984	2.1558	1.0964	2.1572	2.7688	3.9967	2.4951	3.0589	1.7618		2.5026	3.0598	3.7733	2.5785	3.1251
H11	4.4500	2.7619	2.1556	1.0965	2.1605	5.0479	2.5518	3.1046	3.0598	2.5026		1.7593	2.5030	2.5178	3.0745
H12	4.4500	2.7619	2.1556	1.0965	2.1605	5.0479	3.1046	2.5518	2.5026	3.0598	1.7593		2.5030	3.0745	2.5178
H13	6.2300	4.7126	3.4960	2.1792	1.0935	7.0833	4.8830	4.8830	3.7733	3.7733	2.5030	2.5030		1.7707	1.7707
H14	5.3972	4.2209	2.8016	2.1737	1.0947	6.4338	4.4114	4.7546	3.1251	2.5785	2.5178	3.0745	1.7707		1.7697
H15	5.3972	4.2209	2.8016	2.1737	1.0947	6.4338	4.7546	4.4114	2.5785	3.1251	3.0745	2.5178	1.7707	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.345	S1	C2	H7	109.607
S1	C2	H8	109.607	C2	S1	H6	96.362
C2	C3	C4	112.334	C2	C3	H9	109.418
C2	C3	H10	109.418	C3	C2	H7	109.667
C3	C2	H8	109.667	C3	C4	C5	112.421
C3	C4	H11	109.176	C3	C4	H12	109.176
C4	C3	H9	109.304	C4	C3	H10	109.304
C4	C5	H13	111.261	C4	C5	H14	110.754
C4	C5	H15	110.754	C5	C4	H11	109.608
C5	C4	H12	109.608	H7	C2	H8	108.935
H9	C3	H10	106.912	H11	C4	H12	106.686
H13	C5	H14	108.041	H13	C5	H15	108.041
H14	C5	H15	107.861

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

using model chemistry: MP3=FULL/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 C4H9SH (1-Butanethiol)

using model chemistry: MP3=FULL/6-311G**

States and conformations

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