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	hartrees
Energy at 0K	-555.627490
Energy at 298.15K
HF Energy	-554.822512
Nuclear repulsion energy	223.004148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3175	3011
2	A'	3111	2951
3	A'	3089	2930
4	A'	3083	2925
5	A'	3076	2917
6	A'	2758	2616
7	A'	1561	1480
8	A'	1549	1469
9	A'	1539	1460
10	A'	1538	1458
11	A'	1461	1386
12	A'	1445	1370
13	A'	1380	1309
14	A'	1292	1226
15	A'	1163	1103
16	A'	1103	1046
17	A'	1065	1010
18	A'	953	904
19	A'	878	833
20	A'	772	732
21	A'	395	375
22	A'	327	310
23	A'	154	146
24	A"	3173	3009
25	A"	3169	3006
26	A"	3134	2972
27	A"	3113	2952
28	A"	1550	1470
29	A"	1362	1292
30	A"	1342	1273
31	A"	1270	1204
32	A"	1113	1056
33	A"	951	902
34	A"	810	769
35	A"	749	711
36	A"	253	240
37	A"	175	166
38	A"	113	107
39	A"	97	92

Atom	x (Å)	y (Å)	z (Å)
S1	1.392	-1.850	0.000
C2	-0.226	-0.987	0.000
C3	0.000	0.525	0.000
C4	-1.316	1.306	0.000
C5	-1.098	2.820	0.000
H6	0.897	-3.092	0.000
H7	-0.793	-1.278	0.886
H8	-0.793	-1.278	-0.886
H9	0.590	0.804	-0.879
H10	0.590	0.804	0.879
H11	-1.906	1.020	0.878
H12	-1.906	1.020	-0.878
H13	-2.048	3.358	0.000
H14	-0.534	3.131	0.883
H15	-0.534	3.131	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8341	2.7529	4.1595	5.2930	1.3368	2.4267	2.4267	2.9086	2.9086	4.4596	4.4596	6.2418	5.4132	5.4132
C2	1.8341		1.5279	2.5391	3.9056	2.3855	1.0917	1.0917	2.1552	2.1552	2.7605	2.7605	4.7112	4.2224	4.2224
C3	2.7529	1.5279		1.5311	2.5449	3.7257	2.1596	2.1596	1.0953	1.0953	2.1562	2.1562	3.4960	2.8032	2.8032
C4	4.1595	2.5391	1.5311		1.5299	4.9233	2.7817	2.7817	2.1592	2.1592	1.0956	1.0956	2.1781	2.1728	2.1728
C5	5.2930	3.9056	2.5449	1.5299		6.2394	4.2043	4.2043	2.7731	2.7731	2.1601	2.1601	1.0917	1.0927	1.0927
H6	1.3368	2.3855	3.7257	4.9233	6.2394		2.6322	2.6322	4.0052	4.0052	5.0527	5.0527	7.0899	6.4457	6.4457
H7	2.4267	1.0917	2.1596	2.7817	4.2043	2.6322		1.7715	3.0602	2.4999	2.5533	3.1032	4.8838	4.4167	4.7577
H8	2.4267	1.0917	2.1596	2.7817	4.2043	2.6322	1.7715		2.4999	3.0602	3.1032	2.5533	4.8838	4.7577	4.4167
H9	2.9086	2.1552	1.0953	2.1592	2.7731	4.0052	3.0602	2.4999		1.7586	3.0606	2.5059	3.7760	3.1283	2.5846
H10	2.9086	2.1552	1.0953	2.1592	2.7731	4.0052	2.4999	3.0602	1.7586		2.5059	3.0606	3.7760	2.5846	3.1283
H11	4.4596	2.7605	2.1562	1.0956	2.1601	5.0527	2.5533	3.1032	3.0606	2.5059		1.7558	2.5014	2.5177	3.0724
H12	4.4596	2.7605	2.1562	1.0956	2.1601	5.0527	3.1032	2.5533	2.5059	3.0606	1.7558		2.5014	3.0724	2.5177
H13	6.2418	4.7112	3.4960	2.1781	1.0917	7.0899	4.8838	4.8838	3.7760	3.7760	2.5014	2.5014		1.7673	1.7673
H14	5.4132	4.2224	2.8032	2.1728	1.0927	6.4457	4.4167	4.7577	3.1283	2.5846	2.5177	3.0724	1.7673		1.7662
H15	5.4132	4.2224	2.8032	2.1728	1.0927	6.4457	4.7577	4.4167	2.5846	3.1283	3.0724	2.5177	1.7673	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.595	S1	C2	H7	109.445
S1	C2	H8	109.445	C2	S1	H6	96.318
C2	C3	C4	112.206	C2	C3	H9	109.378
C2	C3	H10	109.378	C3	C2	H7	109.937
C3	C2	H8	109.937	C3	C4	C5	112.486
C3	C4	H11	109.222	C3	C4	H12	109.222
C4	C3	H9	109.471	C4	C3	H10	109.471
C4	C5	H13	111.276	C4	C5	H14	110.789
C4	C5	H15	110.789	C5	C4	H11	109.612
C5	C4	H12	109.612	H7	C2	H8	108.462
H9	C3	H10	106.787	H11	C4	H12	106.506
H13	C5	H14	108.007	H13	C5	H15	108.007
H14	C5	H15	107.838

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

using model chemistry: CCSD(T)/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: CCSD(T)/6-31G**

States and conformations

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