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	hartrees
Energy at 0K	-555.625931
Energy at 298.15K	-555.636642
HF Energy	-554.871169
Nuclear repulsion energy	235.034649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3012	22.21
2	A	3159	3002	30.10
3	A	3156	2998	54.25
4	A	3150	2993	7.44
5	A	3148	2991	2.18
6	A	3086	2932	31.50
7	A	3074	2920	7.91
8	A	3066	2913	13.34
9	A	3062	2910	20.32
10	A	2801	2661	5.54
11	A	1528	1452	13.15
12	A	1522	1446	6.03
13	A	1512	1437	2.77
14	A	1505	1430	0.31
15	A	1494	1420	4.91
16	A	1436	1365	9.35
17	A	1419	1349	6.40
18	A	1396	1326	3.53
19	A	1378	1309	3.66
20	A	1316	1251	27.05
21	A	1265	1202	4.01
22	A	1219	1158	3.20
23	A	1174	1115	3.08
24	A	1120	1065	5.18
25	A	1007	957	1.66
26	A	990	940	0.57
27	A	945	898	1.30
28	A	933	887	2.17
29	A	905	860	2.28
30	A	833	791	2.17
31	A	764	726	0.70
32	A	431	409	0.03
33	A	400	380	1.02
34	A	343	326	0.12
35	A	256	244	0.06
36	A	224	212	0.76
37	A	210	200	0.84
38	A	149	141	15.55
39	A	69	66	10.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.981	1.447	0.167
H2	0.090	2.035	-0.067
H3	1.117	1.459	1.254
H4	1.845	1.941	-0.289
S5	-1.889	0.062	-0.126
H6	-2.671	-0.846	0.463
C7	2.159	-0.764	-0.058
H8	2.099	-1.791	-0.432
H9	3.009	-0.274	-0.541
H10	2.360	-0.804	1.019
C11	-0.307	-0.730	0.324
H12	-0.317	-1.768	-0.017
H13	-0.180	-0.712	1.412
C14	0.864	0.005	-0.329
H15	0.690	0.018	-1.414

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0929	1.0963	1.0944	3.2002	4.3228	2.5156	3.4776	2.7526	2.7740	2.5345	3.4727	2.7496	1.5295	2.1502
H2	1.0929		1.7700	1.7715	2.7954	4.0259	3.4812	4.3370	3.7523	3.7937	2.8206	3.8259	3.1316	2.1888	2.4987
H3	1.0963	1.7700		1.7736	3.5904	4.5045	2.7835	3.7905	3.1315	2.5919	2.7717	3.7532	2.5334	2.1645	3.0618
H4	1.0944	1.7715	1.7736		4.1830	5.3598	2.7329	3.7430	2.5145	3.0837	3.4841	4.3020	3.7457	2.1701	2.5083
S5	3.2002	2.7954	3.5904	4.1830		1.3352	4.1318	4.4076	4.9271	4.4847	1.8247	2.4148	2.4256	2.7614	2.8834
H6	4.3228	4.0259	4.5045	5.3598	1.3352		4.8589	4.9444	5.7970	5.0622	2.3709	2.5732	2.6695	3.7221	3.9459
C7	2.5156	3.4812	2.7835	2.7329	4.1318	4.8589		1.0946	1.0944	1.0960	2.4960	2.6725	2.7624	1.5302	2.1466
H8	3.4776	4.3370	3.7905	3.7430	4.4076	4.9444	1.0946		1.7729	1.7747	2.7364	2.4517	3.1233	2.1817	2.4940
H9	2.7526	3.7523	3.1315	2.5145	4.9271	5.7970	1.0944	1.7729		1.7714	3.4579	3.6846	3.7652	2.1732	2.4945
H10	2.7740	3.7937	2.5919	3.0837	4.4847	5.0622	1.0960	1.7747	1.7714		2.7575	3.0285	2.5716	2.1701	3.0629
C11	2.5345	2.8206	2.7717	3.4841	1.8247	2.3709	2.4960	2.7364	3.4579	2.7575		1.0933	1.0951	1.5298	2.1390
H12	3.4727	3.8259	3.7532	4.3020	2.4148	2.5732	2.6725	2.4517	3.6846	3.0285	1.0933		1.7818	2.1541	2.4820
H13	2.7496	3.1316	2.5334	3.7457	2.4256	2.6695	2.7624	3.1233	3.7652	2.5716	1.0951	1.7818		2.1532	3.0452
C14	1.5295	2.1888	2.1645	2.1701	2.7614	3.7221	1.5302	2.1817	2.1732	2.1701	1.5298	2.1541	2.1532		1.0982
H15	2.1502	2.4987	3.0618	2.5083	2.8834	3.9459	2.1466	2.4940	2.4945	3.0629	2.1390	2.4820	3.0452	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.606	C1	C14	C11	111.877
C1	C14	H15	108.716	H2	C1	H3	107.906
H2	C1	H4	108.176	H2	C1	C14	112.089
H3	C1	H4	108.115	H3	C1	C14	109.939
H4	C1	C14	110.492	S5	C11	H12	109.107
S5	C11	H13	109.810	S5	C11	C14	110.505
H6	S5	C11	95.990	C7	C14	C11	109.310
C7	C14	H15	108.392	H8	C7	H9	108.173
H8	C7	H10	108.212	H8	C7	C14	111.358
H9	C7	H10	107.940	H9	C7	C14	110.691
H10	C7	C14	110.353	C11	C14	H15	107.835
H12	C11	H13	109.011	H12	C11	C14	109.278
H13	C11	C14	109.106

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: MP2/6-311G**

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 CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)