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	hartrees
Energy at 0K	-556.354540
Energy at 298.15K
HF Energy	-556.067697
Nuclear repulsion energy	223.387084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3149	29.91
2	A'	3089	3089	30.15
3	A'	3069	3069	31.30
4	A'	3063	3063	18.96
5	A'	3054	3054	5.67
6	A'	2730	2730	5.28
7	A'	1533	1533	3.24
8	A'	1520	1520	0.97
9	A'	1508	1508	0.74
10	A'	1504	1504	2.12
11	A'	1431	1431	1.36
12	A'	1411	1411	3.96
13	A'	1351	1351	6.46
14	A'	1265	1265	27.46
15	A'	1148	1148	1.50
16	A'	1087	1087	0.31
17	A'	1050	1050	0.18
18	A'	940	940	1.83
19	A'	860	860	1.06
20	A'	760	760	3.68
21	A'	393	393	0.77
22	A'	323	323	0.85
23	A'	153	153	1.27
24	A"	3149	3149	42.45
25	A"	3144	3144	16.57
26	A"	3109	3109	15.14
27	A"	3087	3087	1.93
28	A"	1523	1523	5.73
29	A"	1350	1350	0.18
30	A"	1323	1323	0.65
31	A"	1246	1246	0.46
32	A"	1087	1087	0.80
33	A"	936	936	1.48
34	A"	801	801	0.00
35	A"	748	748	3.46
36	A"	255	255	0.04
37	A"	202	202	16.24
38	A"	116	116	1.57
39	A"	99	99	2.80

Atom	x (Å)	y (Å)	z (Å)
S1	1.386	-1.844	0.000
C2	-0.230	-0.987	0.000
C3	0.000	0.521	0.000
C4	-1.313	1.305	0.000
C5	-1.089	2.816	0.000
H6	0.911	-3.098	0.000
H7	-0.794	-1.285	0.886
H8	-0.794	-1.285	-0.886
H9	0.593	0.797	-0.878
H10	0.593	0.797	0.878
H11	-1.904	1.021	0.876
H12	-1.904	1.021	-0.876
H13	-2.036	3.358	0.000
H14	-0.525	3.129	0.882
H15	-0.525	3.129	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8293	2.7410	4.1471	5.2762	1.3403	2.4183	2.4183	2.8939	2.8939	4.4497	4.4497	6.2264	5.3996	5.3996
C2	1.8293		1.5255	2.5350	3.8988	2.3992	1.0908	1.0908	2.1523	2.1523	2.7571	2.7571	4.7053	4.2196	4.2196
C3	2.7410	1.5255		1.5291	2.5402	3.7312	2.1617	2.1617	1.0947	1.0947	2.1550	2.1550	3.4920	2.8025	2.8025
C4	4.1471	2.5350	1.5291		1.5273	4.9323	2.7855	2.7855	2.1586	2.1586	1.0949	1.0949	2.1764	2.1734	2.1734
C5	5.2762	3.8988	2.5402	1.5273		6.2424	4.2052	4.2052	2.7701	2.7701	2.1577	2.1577	1.0914	1.0924	1.0924
H6	1.3403	2.3992	3.7312	4.9323	6.2424		2.6416	2.6416	4.0050	4.0050	5.0650	5.0650	7.0962	6.4502	6.4502
H7	2.4183	1.0908	2.1617	2.7855	4.2052	2.6416		1.7712	3.0602	2.5012	2.5587	3.1066	4.8864	4.4212	4.7614
H8	2.4183	1.0908	2.1617	2.7855	4.2052	2.6416	1.7712		2.5012	3.0602	3.1066	2.5587	4.8864	4.7614	4.4212
H9	2.8939	2.1523	1.0947	2.1586	2.7701	4.0050	3.0602	2.5012		1.7552	3.0598	2.5073	3.7735	3.1275	2.5856
H10	2.8939	2.1523	1.0947	2.1586	2.7701	4.0050	2.5012	3.0602	1.7552		2.5073	3.0598	3.7735	2.5856	3.1275
H11	4.4497	2.7571	2.1550	1.0949	2.1577	5.0650	2.5587	3.1066	3.0598	2.5073		1.7525	2.4994	2.5192	3.0720
H12	4.4497	2.7571	2.1550	1.0949	2.1577	5.0650	3.1066	2.5587	2.5073	3.0598	1.7525		2.4994	3.0720	2.5192
H13	6.2264	4.7053	3.4920	2.1764	1.0914	7.0962	4.8864	4.8864	3.7735	3.7735	2.4994	2.4994		1.7647	1.7647
H14	5.3996	4.2196	2.8025	2.1734	1.0924	6.4502	4.4212	4.7614	3.1275	2.5856	2.5192	3.0720	1.7647		1.7637
H15	5.3996	4.2196	2.8025	2.1734	1.0924	6.4502	4.7614	4.4212	2.5856	3.1275	3.0720	2.5192	1.7647	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.242	S1	C2	H7	109.190
S1	C2	H8	109.190	C2	S1	H6	97.185
C2	C3	C4	112.175	C2	C3	H9	109.356
C2	C3	H10	109.356	C3	C2	H7	110.320
C3	C2	H8	110.320	C3	C4	C5	112.431
C3	C4	H11	109.308	C3	C4	H12	109.308
C4	C3	H9	109.605	C4	C3	H10	109.605
C4	C5	H13	111.339	C4	C5	H14	111.033
C4	C5	H15	111.033	C5	C4	H11	109.643
C5	C4	H12	109.643	H7	C2	H8	108.555
H9	C3	H10	106.587	H11	C4	H12	106.322
H13	C5	H14	107.812	H13	C5	H15	107.812
H14	C5	H15	107.648

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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