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	hartrees
Energy at 0K	-555.508213
Energy at 298.15K	-555.519022
HF Energy	-554.803344
Nuclear repulsion energy	234.244718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	2993	23.96
2	A	3178	2983	33.64
3	A	3177	2982	40.31
4	A	3170	2976	16.91
5	A	3167	2973	6.54
6	A	3119	2928	27.06
7	A	3097	2907	18.80
8	A	3092	2902	7.95
9	A	3092	2902	14.28
10	A	2756	2587	22.20
11	A	1569	1473	14.59
12	A	1565	1469	3.96
13	A	1558	1462	3.50
14	A	1549	1454	1.50
15	A	1543	1448	4.08
16	A	1484	1393	9.53
17	A	1468	1378	7.07
18	A	1435	1347	3.45
19	A	1421	1334	2.88
20	A	1343	1260	23.42
21	A	1290	1211	3.30
22	A	1242	1166	4.64
23	A	1194	1121	2.86
24	A	1138	1068	3.06
25	A	1019	956	1.42
26	A	1006	944	0.47
27	A	965	906	1.50
28	A	945	887	3.39
29	A	915	859	1.71
30	A	840	788	2.09
31	A	765	718	1.03
32	A	442	414	0.07
33	A	409	384	1.01
34	A	351	330	0.10
35	A	261	245	0.05
36	A	234	220	0.28
37	A	216	203	1.75
38	A	165	155	15.22
39	A	86	80	11.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.006	1.449	0.166
H2	0.115	2.043	-0.056
H3	1.164	1.469	1.251
H4	1.865	1.935	-0.309
S5	-1.902	0.066	-0.125
H6	-2.690	-0.862	0.445
C7	2.158	-0.780	-0.060
H8	2.087	-1.804	-0.441
H9	3.012	-0.296	-0.545
H10	2.365	-0.830	1.015
C11	-0.311	-0.720	0.328
H12	-0.326	-1.761	-0.005
H13	-0.191	-0.706	1.416
C14	0.870	0.006	-0.325
H15	0.694	0.022	-1.409

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0935	1.0965	1.0947	3.2340	4.3681	2.5190	3.4812	2.7520	2.7860	2.5431	3.4801	2.7646	1.5308	2.1486
H2	1.0935		1.7708	1.7710	2.8253	4.0688	3.4841	4.3397	3.7552	3.8028	2.8217	3.8299	3.1333	2.1890	2.5005
H3	1.0965	1.7708		1.7725	3.6421	4.5755	2.7864	3.7984	3.1233	2.6047	2.7965	3.7727	2.5685	2.1707	3.0646
H4	1.0947	1.7710	1.7725		4.2091	5.3976	2.7422	3.7482	2.5202	3.1065	3.4912	4.3075	3.7656	2.1708	2.4985
S5	3.2340	2.8253	3.6421	4.2091		1.3441	4.1475	4.4167	4.9453	4.5071	1.8319	2.4163	2.4292	2.7800	2.8965
H6	4.3681	4.0688	4.5755	5.3976	1.3441		4.8742	4.9482	5.8144	5.0870	2.3860	2.5689	2.6853	3.7439	3.9581
C7	2.5190	3.4841	2.7864	2.7422	4.1475	4.8742		1.0950	1.0947	1.0963	2.4993	2.6708	2.7748	1.5315	2.1457
H8	3.4812	4.3397	3.7984	3.7482	4.4167	4.9482	1.0950		1.7721	1.7740	2.7410	2.4518	3.1368	2.1838	2.4918
H9	2.7520	3.7552	3.1233	2.5202	4.9453	5.8144	1.0947	1.7721		1.7708	3.4613	3.6848	3.7775	2.1743	2.4943
H10	2.7860	3.8028	2.6047	3.1065	4.5071	5.0870	1.0963	1.7740	1.7708		2.7650	3.0248	2.5902	2.1750	3.0651
C11	2.5431	2.8217	2.7965	3.4912	1.8319	2.3860	2.4993	2.7410	3.4613	2.7650		1.0932	1.0948	1.5320	2.1391
H12	3.4801	3.8299	3.7727	4.3075	2.4163	2.5689	2.6708	2.4518	3.6848	3.0248	1.0932		1.7747	2.1575	2.4878
H13	2.7646	3.1333	2.5685	3.7656	2.4292	2.6853	2.7748	3.1368	3.7775	2.5902	1.0948	1.7747		2.1596	3.0484
C14	1.5308	2.1890	2.1707	2.1708	2.7800	3.7439	1.5315	2.1838	2.1743	2.1750	1.5320	2.1575	2.1596		1.0982
H15	2.1486	2.5005	3.0646	2.4985	2.8965	3.9581	2.1457	2.4918	2.4943	3.0651	2.1391	2.4878	3.0484	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.685	C1	C14	C11	112.257
C1	C14	H15	108.505	H2	C1	H3	107.918
H2	C1	H4	108.062	H2	C1	C14	111.974
H3	C1	H4	107.981	H3	C1	C14	110.330
H4	C1	C14	110.442	S5	C11	H12	108.750
S5	C11	H13	109.613	S5	C11	C14	111.148
H6	S5	C11	96.184	C7	C14	C11	109.341
C7	C14	H15	108.233	H8	C7	H9	108.049
H8	C7	H10	108.105	H8	C7	C14	111.413
H9	C7	H10	107.843	H9	C7	C14	110.673
H10	C7	C14	110.630	C11	C14	H15	107.691
H12	C11	H13	108.414	H12	C11	C14	109.397
H13	C11	C14	109.470

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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