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	hartrees
Energy at 0K	-555.789347
Energy at 298.15K	-555.800114
HF Energy	-554.898671
Nuclear repulsion energy	238.589592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3024	18.61
2	A	3176	3022	9.01
3	A	3160	3007	26.23
4	A	3148	2996	22.94
5	A	3109	2958	16.89
6	A	3081	2932	7.81
7	A	3077	2928	21.86
8	A	3066	2917	23.12
9	A	3057	2909	16.72
10	A	2756	2622	1.16
11	A	1521	1447	4.51
12	A	1509	1436	10.54
13	A	1506	1433	1.71
14	A	1503	1430	8.56
15	A	1485	1413	1.69
16	A	1414	1345	9.29
17	A	1411	1342	2.34
18	A	1374	1307	0.98
19	A	1330	1266	9.35
20	A	1305	1241	0.55
21	A	1276	1214	4.34
22	A	1191	1133	1.46
23	A	1139	1084	1.64
24	A	1126	1071	7.43
25	A	1057	1006	0.22
26	A	1015	966	4.89
27	A	976	928	2.41
28	A	883	840	5.36
29	A	872	830	2.52
30	A	793	755	5.45
31	A	636	605	2.17
32	A	457	435	0.30
33	A	378	360	0.76
34	A	333	316	0.91
35	A	258	246	0.06
36	A	231	220	0.16
37	A	220	210	0.70
38	A	190	180	13.37
39	A	108	103	0.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.945	-1.212	-0.004
H2	1.168	-0.976	1.291
C3	1.229	1.537	-0.014
H4	1.417	1.558	1.060
H5	0.828	2.509	-0.305
C6	0.238	0.435	-0.352
H7	0.080	0.409	-1.434
C8	-1.105	0.651	0.336
H9	-1.416	1.680	0.136
H10	-0.957	0.574	1.416
C11	-2.195	-0.307	-0.116
H12	-2.367	-0.216	-1.189
H13	-1.917	-1.337	0.094
H14	-3.134	-0.094	0.392
H15	2.178	1.382	-0.521

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3350	2.7634	3.0039	3.7348	1.8257	2.3277	2.7901	3.7357	2.9700	3.2698	3.6555	2.8657	4.2479	2.9187
H2	1.3350		2.8324	2.5563	3.8481	2.3573	3.2442	2.9537	3.8814	2.6331	3.7066	4.3843	3.3284	4.4828	3.1413
C3	2.7634	2.8324		1.0903	1.0910	1.5202	2.1463	2.5208	2.6532	2.7844	3.8909	4.1694	4.2623	4.6762	1.0873
H4	3.0039	2.5563	1.0903		1.7645	2.1548	3.0531	2.7755	2.9818	2.5942	4.2316	4.7450	4.5191	4.8874	1.7638
H5	3.7348	3.8481	1.0910	1.7645		2.1568	2.4986	2.7565	2.4325	3.1453	4.1361	4.2911	4.7417	4.7920	1.7719
C6	1.8257	2.3573	1.5202	2.1548	2.1568		1.0929	1.5240	2.1271	2.1388	2.5550	2.8122	2.8251	3.4939	2.1659
H7	2.3277	3.2442	2.1463	3.0531	2.4986	1.0929		2.1432	2.5138	3.0370	2.7255	2.5378	3.0609	3.7311	2.4861
C8	2.7901	2.9537	2.5208	2.7755	2.7565	1.5240	2.1432		1.0937	1.0929	1.5203	2.1605	2.1609	2.1629	3.4710
H9	3.7357	3.8814	2.6532	2.9818	2.4325	2.1271	2.5138	1.0937		1.7527	2.1496	2.5009	3.0588	2.4834	3.6661
H10	2.9700	2.6331	2.7844	2.5942	3.1453	2.1388	3.0370	1.0929	1.7527		2.1576	3.0649	2.5139	2.4969	3.7734
C11	3.2698	3.7066	3.8909	4.2316	4.1361	2.5550	2.7255	1.5203	2.1496	2.1576		1.0901	1.0874	1.0886	4.7062
H12	3.6555	4.3843	4.1694	4.7450	4.2911	2.8122	2.5378	2.1605	2.5009	3.0649	1.0901		1.7618	1.7612	4.8640
H13	2.8657	3.3284	4.2623	4.5191	4.7417	2.8251	3.0609	2.1609	3.0588	2.5139	1.0874	1.7618		1.7654	4.9539
H14	4.2479	4.4828	4.6762	4.8874	4.7920	3.4939	3.7311	2.1629	2.4834	2.4969	1.0886	1.7612	1.7654		5.5893
H15	2.9187	3.1413	1.0873	1.7638	1.7719	2.1659	2.4861	3.4710	3.6661	3.7734	4.7062	4.8640	4.9539	5.5893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.035	S1	C6	H7	102.893
S1	C6	C8	112.493	H2	S1	C6	95.198
C3	C6	H7	109.351	C3	C6	C8	111.800
H4	C3	H5	107.979	H4	C3	C6	110.180
H4	C3	H15	108.185	H5	C3	C6	110.293
H5	C3	H15	108.871	C6	C3	H15	111.244
C6	C8	H9	107.558	C6	C8	H10	108.502
C6	C8	C11	114.125	H7	C6	C8	108.846
C8	C11	H12	110.634	C8	C11	H13	110.829
C8	C11	H14	110.916	H9	C8	H10	106.559
H9	C8	C11	109.556	H10	C8	C11	110.236
H12	C11	H13	108.018	H12	C11	H14	107.881
H13	C11	H14	108.451

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

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

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