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	hartrees
Energy at 0K	-555.395227
Energy at 298.15K	-555.406237
HF Energy	-554.804881
Nuclear repulsion energy	237.710402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3010	26.40
2	A	3256	3007	15.30
3	A	3232	2985	44.56
4	A	3228	2981	27.74
5	A	3189	2946	21.97
6	A	3174	2932	3.91
7	A	3162	2921	15.71
8	A	3157	2916	36.97
9	A	3143	2904	18.00
10	A	2826	2610	17.22
11	A	1604	1482	5.86
12	A	1593	1471	6.49
13	A	1592	1470	4.77
14	A	1590	1468	6.74
15	A	1582	1461	1.42
16	A	1516	1400	7.71
17	A	1512	1397	2.84
18	A	1477	1364	0.95
19	A	1420	1312	12.53
20	A	1392	1286	0.26
21	A	1358	1254	2.99
22	A	1260	1164	1.20
23	A	1196	1105	12.99
24	A	1192	1101	1.30
25	A	1100	1016	0.16
26	A	1073	991	6.77
27	A	1029	951	2.84
28	A	937	865	8.41
29	A	911	842	3.74
30	A	836	773	6.54
31	A	664	613	3.81
32	A	481	445	0.50
33	A	400	369	1.25
34	A	353	326	1.11
35	A	269	248	0.19
36	A	244	226	0.33
37	A	232	214	1.26
38	A	212	196	20.34
39	A	114	105	0.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.986	-1.197	-0.006
H2	1.210	-0.991	1.296
C3	1.193	1.567	-0.016
H4	1.388	1.609	1.056
H5	0.764	2.524	-0.315
C6	0.231	0.433	-0.346
H7	0.071	0.411	-1.425
C8	-1.121	0.621	0.342
H9	-1.444	1.648	0.154
H10	-0.983	0.538	1.423
C11	-2.211	-0.336	-0.120
H12	-2.382	-0.241	-1.193
H13	-1.944	-1.370	0.085
H14	-3.151	-0.120	0.386
H15	2.143	1.439	-0.528

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3372	2.7721	3.0274	3.7409	1.8282	2.3315	2.8049	3.7450	2.9882	3.3127	3.6966	2.9369	4.2927	2.9258
H2	1.3372		2.8748	2.6170	3.8921	2.3836	3.2658	2.9904	3.9128	2.6764	3.7600	4.4338	3.4001	4.5392	3.1782
C3	2.7721	2.8748		1.0904	1.0904	1.5238	2.1404	2.5256	2.6436	2.8047	3.9013	4.1748	4.2989	4.6773	1.0872
H4	3.0274	2.6170	1.0904		1.7620	2.1655	3.0538	2.7898	2.9724	2.6281	4.2570	4.7633	4.5743	4.9034	1.7631
H5	3.7409	3.8921	1.0904	1.7620		2.1590	2.4863	2.7586	2.4219	3.1655	4.1322	4.2794	4.7608	4.7764	1.7679
C6	1.8282	2.3836	1.5238	2.1655	2.1590		1.0910	1.5287	2.1288	2.1478	2.5697	2.8274	2.8578	3.5037	2.1688
H7	2.3315	3.2658	2.1404	3.0538	2.4863	1.0910		2.1422	2.5142	3.0393	2.7327	2.5482	3.0846	3.7338	2.4810
C8	2.8049	2.9904	2.5256	2.7898	2.7586	1.5287	2.1422		1.0927	1.0924	1.5225	2.1650	2.1699	2.1612	3.4762
H9	3.7450	3.9128	2.6436	2.9724	2.4219	2.1288	2.5142	1.0927		1.7474	2.1451	2.5021	3.0601	2.4684	3.6577
H10	2.9882	2.6764	2.8047	2.6281	3.1655	2.1478	3.0393	1.0924	1.7474		2.1568	3.0663	2.5203	2.4912	3.7940
C11	3.3127	3.7600	3.9013	4.2570	4.1322	2.5697	2.7327	1.5225	2.1451	2.1568		1.0904	1.0872	1.0892	4.7199
H12	3.6966	4.4338	4.1748	4.7633	4.2794	2.8274	2.5482	2.1650	2.5021	3.0663	1.0904		1.7611	1.7603	4.8720
H13	2.9369	3.4001	4.2989	4.5743	4.7608	2.8578	3.0846	2.1699	3.0601	2.5203	1.0872	1.7611		1.7630	4.9976
H14	4.2927	4.5392	4.6773	4.9034	4.7764	3.5037	3.7338	2.1612	2.4684	2.4912	1.0892	1.7603	1.7630		5.5941
H15	2.9258	3.1782	1.0872	1.7631	1.7679	2.1688	2.4810	3.4762	3.6577	3.7940	4.7199	4.8720	4.9976	5.5941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.258	S1	C6	H7	103.086
S1	C6	C8	113.050	H2	S1	C6	96.470
C3	C6	H7	108.754	C3	C6	C8	111.665
H4	C3	H5	107.801	H4	C3	C6	110.772
H4	C3	H15	108.122	H5	C3	C6	110.256
H5	C3	H15	108.554	C6	C3	H15	111.228
C6	C8	H9	107.439	C6	C8	H10	108.922
C6	C8	C11	114.748	H7	C6	C8	108.570
C8	C11	H12	110.827	C8	C11	H13	111.408
C8	C11	H14	110.589	H9	C8	H10	106.200
H9	C8	C11	109.111	H10	C8	C11	110.049
H12	C11	H13	107.947	H12	C11	H14	107.730
H13	C11	H14	108.206

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: CID/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 CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)