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	hartrees
Energy at 0K	-556.457518
Energy at 298.15K
HF Energy	-556.138375
Nuclear repulsion energy	223.674231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2984	35.51
2	A'	3078	2942	33.52
3	A'	3054	2919	39.04
4	A'	3048	2913	21.49
5	A'	3040	2905	4.27
6	A'	2715	2595	5.35
7	A'	1528	1461	6.24
8	A'	1515	1448	1.48
9	A'	1505	1438	0.53
10	A'	1501	1435	1.95
11	A'	1427	1364	2.12
12	A'	1408	1346	3.28
13	A'	1350	1290	6.13
14	A'	1264	1209	20.36
15	A'	1146	1095	1.66
16	A'	1083	1035	0.44
17	A'	1045	998	0.11
18	A'	936	894	1.66
19	A'	855	818	0.92
20	A'	752	719	3.49
21	A'	393	375	0.70
22	A'	322	308	0.73
23	A'	153	146	1.19
24	A"	3127	2988	33.41
25	A"	3117	2979	35.37
26	A"	3084	2947	16.04
27	A"	3061	2926	1.42
28	A"	1518	1451	7.09
29	A"	1347	1287	0.25
30	A"	1320	1262	0.77
31	A"	1243	1188	0.48
32	A"	1085	1037	0.99
33	A"	936	895	1.28
34	A"	801	765	0.01
35	A"	749	716	3.26
36	A"	251	240	0.03
37	A"	192	183	13.54
38	A"	113	108	1.03
39	A"	96	92	2.95

Atom	x (Å)	y (Å)	z (Å)
S1	1.373	-1.853	0.000
C2	-0.240	-0.983	0.000
C3	0.000	0.519	0.000
C4	-1.301	1.315	0.000
C5	-1.067	2.821	0.000
H6	0.889	-3.102	0.000
H7	-0.801	-1.277	0.883
H8	-0.801	-1.277	-0.883
H9	0.593	0.790	-0.875
H10	0.593	0.790	0.875
H11	-1.893	1.037	0.874
H12	-1.893	1.037	-0.874
H13	-2.007	3.368	0.000
H14	-0.502	3.128	0.879
H15	-0.502	3.128	-0.879

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8324	2.7407	4.1459	5.2722	1.3399	2.4163	2.4163	2.8910	2.8910	4.4482	4.4482	6.2199	5.3943	5.3943
C2	1.8324		1.5210	2.5315	3.8927	2.4008	1.0869	1.0869	2.1453	2.1453	2.7531	2.7531	4.6967	4.2122	4.2122
C3	2.7407	1.5210		1.5255	2.5370	3.7286	2.1554	2.1554	1.0912	1.0912	2.1486	2.1486	3.4853	2.7986	2.7986
C4	4.1459	2.5315	1.5255		1.5238	4.9304	2.7835	2.7835	2.1518	2.1518	1.0913	1.0913	2.1712	2.1675	2.1675
C5	5.2722	3.8927	2.5370	1.5238		6.2374	4.2000	4.2000	2.7650	2.7650	2.1511	2.1511	1.0881	1.0891	1.0891
H6	1.3399	2.4008	3.7286	4.9304	6.2374		2.6396	2.6396	4.0001	4.0001	5.0634	5.0634	7.0890	6.4438	6.4438
H7	2.4163	1.0869	2.1554	2.7835	4.2000	2.6396		1.7666	3.0504	2.4927	2.5589	3.1040	4.8797	4.4148	4.7536
H8	2.4163	1.0869	2.1554	2.7835	4.2000	2.6396	1.7666		2.4927	3.0504	3.1040	2.5589	4.8797	4.7536	4.4148
H9	2.8910	2.1453	1.0912	2.1518	2.7650	4.0001	3.0504	2.4927		1.7499	3.0498	2.4987	3.7650	3.1215	2.5819
H10	2.8910	2.1453	1.0912	2.1518	2.7650	4.0001	2.4927	3.0504	1.7499		2.4987	3.0498	3.7650	2.5819	3.1215
H11	4.4482	2.7531	2.1486	1.0913	2.1511	5.0634	2.5589	3.1040	3.0498	2.4987		1.7472	2.4920	2.5113	3.0625
H12	4.4482	2.7531	2.1486	1.0913	2.1511	5.0634	3.1040	2.5589	2.4987	3.0498	1.7472		2.4920	3.0625	2.5113
H13	6.2199	4.6967	3.4853	2.1712	1.0881	7.0890	4.8797	4.8797	3.7650	3.7650	2.4920	2.4920		1.7594	1.7594
H14	5.3943	4.2122	2.7986	2.1675	1.0891	6.4438	4.4148	4.7536	3.1215	2.5819	2.5113	3.0625	1.7594		1.7584
H15	5.3943	4.2122	2.7986	2.1675	1.0891	6.4438	4.7536	4.4148	2.5819	3.1215	3.0625	2.5113	1.7594	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.275	S1	C2	H7	109.039
S1	C2	H8	109.039	C2	S1	H6	97.147
C2	C3	C4	112.394	C2	C3	H9	109.316
C2	C3	H10	109.316	C3	C2	H7	110.373
C3	C2	H8	110.373	C3	C4	C5	112.607
C3	C4	H11	109.264	C3	C4	H12	109.264
C4	C3	H9	109.517	C4	C3	H10	109.517
C4	C5	H13	111.367	C4	C5	H14	111.007
C4	C5	H15	111.007	C5	C4	H11	109.574
C5	C4	H12	109.574	H7	C2	H8	108.712
H9	C3	H10	106.612	H11	C4	H12	106.363
H13	C5	H14	107.819	H13	C5	H15	107.819
H14	C5	H15	107.658

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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