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	hartrees
Energy at 0K	-555.483776
Energy at 298.15K	-555.494625
HF Energy	-554.803309
Nuclear repulsion energy	235.088988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3017	20.37
2	A	3191	3007	29.33
3	A	3187	3003	47.70
4	A	3183	2999	5.63
5	A	3178	2994	2.44
6	A	3116	2936	27.42
7	A	3101	2922	17.05
8	A	3097	2918	3.07
9	A	3096	2917	16.67
10	A	2784	2623	17.66
11	A	1573	1482	15.40
12	A	1568	1477	3.66
13	A	1559	1469	3.57
14	A	1552	1462	0.67
15	A	1542	1453	4.96
16	A	1480	1395	9.43
17	A	1462	1378	7.13
18	A	1427	1344	2.71
19	A	1414	1333	3.36
20	A	1338	1261	23.38
21	A	1289	1215	3.33
22	A	1242	1170	4.40
23	A	1194	1125	2.74
24	A	1138	1072	3.22
25	A	1020	961	1.80
26	A	1008	950	0.59
27	A	966	910	1.76
28	A	943	889	3.41
29	A	916	863	2.02
30	A	840	792	2.11
31	A	769	724	0.95
32	A	442	416	0.07
33	A	410	386	0.99
34	A	352	332	0.11
35	A	267	252	0.03
36	A	241	227	0.27
37	A	218	205	1.91
38	A	173	163	17.11
39	A	90	85	11.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.989	1.444	0.165
H2	0.098	2.034	-0.062
H3	1.138	1.462	1.250
H4	1.848	1.937	-0.301
S5	-1.891	0.066	-0.121
H6	-2.683	-0.869	0.425
C7	2.154	-0.768	-0.057
H8	2.092	-1.793	-0.434
H9	3.007	-0.281	-0.538
H10	2.356	-0.813	1.019
C11	-0.307	-0.725	0.321
H12	-0.322	-1.764	-0.021
H13	-0.181	-0.721	1.408
C14	0.866	0.006	-0.328
H15	0.693	0.020	-1.412

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0926	1.0954	1.0939	3.2063	4.3479	2.5100	3.4725	2.7463	2.7736	2.5323	3.4711	2.7574	1.5258	2.1457
H2	1.0926		1.7692	1.7688	2.7994	4.0497	3.4754	4.3319	3.7481	3.7913	2.8153	3.8217	3.1352	2.1852	2.4967
H3	1.0954	1.7692		1.7708	3.6062	4.5508	2.7773	3.7874	3.1193	2.5911	2.7811	3.7619	2.5549	2.1644	3.0601
H4	1.0939	1.7688	1.7708		4.1851	5.3784	2.7331	3.7404	2.5137	3.0920	3.4809	4.2993	3.7550	2.1666	2.4987
S5	3.2063	2.7994	3.6062	4.1851		1.3412	4.1303	4.4068	4.9278	4.4846	1.8251	2.4123	2.4254	2.7654	2.8887
H6	4.3479	4.0497	4.5508	5.3784	1.3412		4.8612	4.9387	5.8002	5.0740	2.3824	2.5634	2.6921	3.7316	3.9444
C7	2.5100	3.4754	2.7773	2.7331	4.1303	4.8612		1.0942	1.0939	1.0952	2.4896	2.6688	2.7566	1.5267	2.1428
H8	3.4725	4.3319	3.7874	3.7404	4.4068	4.9387	1.0942		1.7702	1.7724	2.7324	2.4496	3.1165	2.1798	2.4904
H9	2.7463	3.7481	3.1193	2.5137	4.9278	5.8002	1.0939	1.7702		1.7690	3.4518	3.6807	3.7607	2.1702	2.4917
H10	2.7736	3.7913	2.5911	3.0920	4.4846	5.0740	1.0952	1.7724	1.7690		2.7544	3.0262	2.5686	2.1690	3.0608
C11	2.5323	2.8153	2.7811	3.4809	1.8251	2.3824	2.4896	2.7324	3.4518	2.7544		1.0934	1.0948	1.5267	2.1347
H12	3.4711	3.8217	3.7619	4.2993	2.4123	2.5634	2.6688	2.4496	3.6807	3.0262	1.0934		1.7749	2.1535	2.4796
H13	2.7574	3.1352	2.5549	3.7550	2.4254	2.6921	2.7566	3.1165	3.7607	2.5686	1.0948	1.7749		2.1537	3.0440
C14	1.5258	2.1852	2.1644	2.1666	2.7654	3.7316	1.5267	2.1798	2.1702	2.1690	1.5267	2.1535	2.1537		1.0978
H15	2.1457	2.4967	3.0601	2.4987	2.8887	3.9444	2.1428	2.4904	2.4917	3.0608	2.1347	2.4796	3.0440	1.0978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.629	C1	C14	C11	112.112
C1	C14	H15	108.637	H2	C1	H3	107.919
H2	C1	H4	107.990	H2	C1	C14	112.080
H3	C1	H4	107.961	H3	C1	C14	110.246
H4	C1	C14	110.506	S5	C11	H12	108.901
S5	C11	H13	109.790	S5	C11	C14	110.876
H6	S5	C11	96.405	C7	C14	C11	109.250
C7	C14	H15	108.359	H8	C7	H9	107.998
H8	C7	H10	108.105	H8	C7	C14	111.486
H9	C7	H10	107.825	H9	C7	C14	110.733
H10	C7	C14	110.562	C11	C14	H15	107.738
H12	C11	H13	108.408	H12	C11	C14	109.450
H13	C11	C14	109.373

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

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