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	hartrees
Energy at 0K	-552.652671
Energy at 298.15K
HF Energy	-552.093451
Nuclear repulsion energy	220.837767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2967	32.45
2	A'	3051	2932	27.68
3	A'	3028	2911	19.48
4	A'	3021	2904	13.84
5	A'	3018	2900	11.01
6	A'	2708	2602	19.78
7	A'	1583	1522	5.82
8	A'	1574	1513	2.51
9	A'	1565	1504	0.54
10	A'	1560	1499	3.57
11	A'	1476	1419	3.15
12	A'	1422	1366	2.77
13	A'	1390	1336	11.12
14	A'	1318	1266	15.56
15	A'	1151	1106	4.09
16	A'	1050	1009	2.28
17	A'	1012	973	1.10
18	A'	933	897	1.55
19	A'	855	822	1.04
20	A'	744	715	2.33
21	A'	397	382	0.97
22	A'	326	313	0.83
23	A'	157	151	1.37
24	A"	3104	2983	39.49
25	A"	3088	2968	32.87
26	A"	3067	2948	3.09
27	A"	3045	2927	1.58
28	A"	1578	1517	6.75
29	A"	1381	1327	0.08
30	A"	1362	1309	0.85
31	A"	1284	1234	0.53
32	A"	1134	1090	0.57
33	A"	973	935	1.95
34	A"	826	793	0.01
35	A"	756	727	4.60
36	A"	251	241	0.02
37	A"	190	183	18.71
38	A"	115	111	3.98
39	A"	99	95	2.14

Atom	x (Å)	y (Å)	z (Å)
S1	1.427	-1.848	0.000
C2	-0.214	-1.006	0.000
C3	0.000	0.533	0.000
C4	-1.353	1.297	0.000
C5	-1.144	2.838	0.000
H6	0.957	-3.109	0.000
H7	-0.780	-1.298	0.894
H8	-0.780	-1.298	-0.894
H9	0.582	0.820	-0.889
H10	0.582	0.820	0.889
H11	-1.935	1.002	0.888
H12	-1.935	1.002	-0.888
H13	-2.108	3.366	0.000
H14	-0.578	3.147	0.892
H15	-0.578	3.147	-0.892

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8455	2.7763	4.1985	5.3454	1.3452	2.4443	2.4443	2.9372	2.9372	4.4967	4.4967	6.2998	5.4559	5.4559
C2	1.8455		1.5532	2.5690	3.9543	2.4076	1.0977	1.0977	2.1816	2.1816	2.7894	2.7894	4.7638	4.2623	4.2623
C3	2.7763	1.5532		1.5542	2.5733	3.7654	2.1818	2.1818	1.1013	1.1013	2.1800	2.1800	3.5313	2.8216	2.8216
C4	4.1985	2.5690	1.5542		1.5550	4.9752	2.8043	2.8043	2.1829	2.1829	1.1018	1.1018	2.2019	2.1945	2.1945
C5	5.3454	3.9543	2.5733	1.5550		6.3071	4.2473	4.2473	2.8002	2.8002	2.1873	2.1873	1.0997	1.1001	1.1001
H6	1.3452	2.4076	3.7654	4.9752	6.3071		2.6639	2.6639	4.0459	4.0459	5.1044	5.1044	7.1636	6.5025	6.5025
H7	2.4443	1.0977	2.1818	2.8043	4.2473	2.6639		1.7883	3.0862	2.5186	2.5741	3.1310	4.9309	4.4493	4.7943
H8	2.4443	1.0977	2.1818	2.8043	4.2473	2.6639	1.7883		2.5186	3.0862	3.1310	2.5741	4.9309	4.7943	4.4493
H9	2.9372	2.1816	1.1013	2.1829	2.8002	4.0459	3.0862	2.5186		1.7789	3.0868	2.5235	3.8092	3.1514	2.5997
H10	2.9372	2.1816	1.1013	2.1829	2.8002	4.0459	2.5186	3.0862	1.7789		2.5235	3.0868	3.8092	2.5997	3.1514
H11	4.4967	2.7894	2.1800	1.1018	2.1873	5.1044	2.5741	3.1310	3.0868	2.5235		1.7765	2.5305	2.5372	3.0994
H12	4.4967	2.7894	2.1800	1.1018	2.1873	5.1044	3.1310	2.5741	2.5235	3.0868	1.7765		2.5305	3.0994	2.5372
H13	6.2998	4.7638	3.5313	2.2019	1.0997	7.1636	4.9309	4.9309	3.8092	3.8092	2.5305	2.5305		1.7847	1.7847
H14	5.4559	4.2623	2.8216	2.1945	1.1001	6.5025	4.4493	4.7943	3.1514	2.5997	2.5372	3.0994	1.7847		1.7837
H15	5.4559	4.2623	2.8216	2.1945	1.1001	6.5025	4.7943	4.4493	2.5997	3.1514	3.0994	2.5372	1.7847	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.246	S1	C2	H7	109.672
S1	C2	H8	109.672	C2	S1	H6	96.723
C2	C3	C4	111.532	C2	C3	H9	109.359
C2	C3	H10	109.359	C3	C2	H7	109.578
C3	C2	H8	109.578	C3	C4	C5	111.714
C3	C4	H11	109.138	C3	C4	H12	109.138
C4	C3	H9	109.389	C4	C3	H10	109.389
C4	C5	H13	110.915	C4	C5	H14	110.312
C4	C5	H15	110.312	C5	C4	H11	109.650
C5	C4	H12	109.650	H7	C2	H8	109.081
H9	C3	H10	107.733	H11	C4	H12	107.449
H13	C5	H14	108.450	H13	C5	H15	108.450
H14	C5	H15	108.327

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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