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	hartrees
Energy at 0K	-556.265122
Energy at 298.15K
HF Energy	-556.042714
Nuclear repulsion energy	222.856673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2992	36.05
2	A'	3101	2941	36.09
3	A'	3079	2920	35.31
4	A'	3073	2914	17.99
5	A'	3063	2905	10.85
6	A'	2732	2591	26.18
7	A'	1562	1481	3.51
8	A'	1549	1469	1.37
9	A'	1540	1461	1.85
10	A'	1537	1458	1.70
11	A'	1462	1386	1.78
12	A'	1439	1365	5.90
13	A'	1378	1307	11.49
14	A'	1293	1227	27.15
15	A'	1161	1101	1.94
16	A'	1094	1037	0.56
17	A'	1058	1004	0.50
18	A'	949	900	2.83
19	A'	870	825	1.37
20	A'	762	722	3.66
21	A'	396	376	0.95
22	A'	326	309	1.00
23	A'	156	148	1.53
24	A"	3157	2995	47.71
25	A"	3151	2988	28.10
26	A"	3117	2956	17.73
27	A"	3094	2935	3.57
28	A"	1551	1471	6.47
29	A"	1366	1295	0.17
30	A"	1342	1273	0.90
31	A"	1266	1201	0.47
32	A"	1110	1053	1.15
33	A"	953	904	1.74
34	A"	814	772	0.02
35	A"	757	718	3.67
36	A"	256	242	0.05
37	A"	195	185	19.21
38	A"	115	109	1.60
39	A"	99	94	3.86

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.854	0.000
C2	-0.231	-0.986	0.000
C3	0.000	0.523	0.000
C4	-1.312	1.311	0.000
C5	-1.090	2.824	0.000
H6	0.902	-3.108	0.000
H7	-0.798	-1.280	0.886
H8	-0.798	-1.280	-0.886
H9	0.593	0.800	-0.879
H10	0.593	0.800	0.879
H11	-1.906	1.028	0.878
H12	-1.906	1.028	-0.878
H13	-2.040	3.365	0.000
H14	-0.526	3.138	0.884
H15	-0.526	3.138	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8365	2.7525	4.1604	5.2930	1.3450	2.4276	2.4276	2.9065	2.9065	4.4634	4.4634	6.2436	5.4182	5.4182
C2	1.8365		1.5268	2.5393	3.9053	2.4051	1.0927	1.0927	2.1547	2.1547	2.7627	2.7627	4.7120	4.2277	4.2277
C3	2.7525	1.5268		1.5308	2.5454	3.7414	2.1621	2.1621	1.0963	1.0963	2.1580	2.1580	3.4979	2.8093	2.8093
C4	4.1604	2.5393	1.5308		1.5286	4.9429	2.7867	2.7867	2.1601	2.1601	1.0968	1.0968	2.1785	2.1761	2.1761
C5	5.2930	3.9053	2.5454	1.5286		6.2569	4.2085	4.2085	2.7748	2.7748	2.1590	2.1590	1.0935	1.0943	1.0943
H6	1.3450	2.4051	3.7414	4.9429	6.2569		2.6487	2.6487	4.0176	4.0176	5.0751	5.0751	7.1097	6.4672	6.4672
H7	2.4276	1.0927	2.1621	2.7867	4.2085	2.6487		1.7726	3.0629	2.5028	2.5601	3.1090	4.8891	4.4263	4.7670
H8	2.4276	1.0927	2.1621	2.7867	4.2085	2.6487	1.7726		2.5028	3.0629	3.1090	2.5601	4.8891	4.7670	4.4263
H9	2.9065	2.1547	1.0963	2.1601	2.7748	4.0176	3.0629	2.5028		1.7585	3.0634	2.5093	3.7794	3.1342	2.5915
H10	2.9065	2.1547	1.0963	2.1601	2.7748	4.0176	2.5028	3.0629	1.7585		2.5093	3.0634	3.7794	2.5915	3.1342
H11	4.4634	2.7627	2.1580	1.0968	2.1590	5.0751	2.5601	3.1090	3.0634	2.5093		1.7556	2.4999	2.5211	3.0754
H12	4.4634	2.7627	2.1580	1.0968	2.1590	5.0751	3.1090	2.5601	2.5093	3.0634	1.7556		2.4999	3.0754	2.5211
H13	6.2436	4.7120	3.4979	2.1785	1.0935	7.1097	4.8891	4.8891	3.7794	3.7794	2.4999	2.4999		1.7678	1.7678
H14	5.4182	4.2277	2.8093	2.1761	1.0943	6.4672	4.4263	4.7670	3.1342	2.5915	2.5211	3.0754	1.7678		1.7670
H15	5.4182	4.2277	2.8093	2.1761	1.0943	6.4672	4.7670	4.4263	2.5915	3.1342	3.0754	2.5211	1.7678	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.507	S1	C2	H7	109.303
S1	C2	H8	109.303	C2	S1	H6	97.009
C2	C3	C4	112.296	C2	C3	H9	109.359
C2	C3	H10	109.359	C3	C2	H7	110.151
C3	C2	H8	110.151	C3	C4	C5	112.606
C3	C4	H11	109.313	C3	C4	H12	109.313
C4	C3	H9	109.507	C4	C3	H10	109.507
C4	C5	H13	111.285	C4	C5	H14	111.044
C4	C5	H15	111.044	C5	C4	H11	109.541
C5	C4	H12	109.541	H7	C2	H8	108.403
H9	C3	H10	106.652	H11	C4	H12	106.331
H13	C5	H14	107.810	H13	C5	H15	107.810
H14	C5	H15	107.686

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

using model chemistry: B2PLYP=FULL/6-31G*

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*

States and conformations

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