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	hartrees
Energy at 0K	-556.538218
Energy at 298.15K	-556.548735
HF Energy	-556.538218
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3015	34.33
2	A	3065	3005	48.15
3	A	3063	3003	75.16
4	A	3056	2996	10.01
5	A	3052	2993	6.69
6	A	3001	2943	42.46
7	A	2988	2930	25.69
8	A	2982	2924	27.86
9	A	2977	2919	5.96
10	A	2636	2584	33.07
11	A	1511	1481	11.01
12	A	1508	1478	3.42
13	A	1498	1468	2.49
14	A	1489	1460	0.49
15	A	1478	1449	3.95
16	A	1421	1393	5.55
17	A	1401	1373	3.89
18	A	1362	1335	3.73
19	A	1348	1322	2.23
20	A	1275	1250	33.57
21	A	1232	1208	4.25
22	A	1183	1160	5.28
23	A	1132	1110	3.47
24	A	1080	1059	3.27
25	A	964	945	1.62
26	A	960	941	0.49
27	A	929	911	1.81
28	A	893	875	2.20
29	A	871	854	2.36
30	A	781	766	3.45
31	A	709	695	3.11
32	A	420	412	0.14
33	A	390	382	1.35
34	A	334	327	0.25
35	A	248	243	0.09
36	A	221	217	0.38
37	A	203	199	1.95
38	A	153	150	12.13
39	A	76	75	11.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.004	1.458	0.165
H2	0.106	2.047	-0.065
H3	1.151	1.483	1.256
H4	1.866	1.954	-0.305
S5	-1.917	0.068	-0.120
H6	-2.704	-0.898	0.409
C7	2.176	-0.777	-0.056
H8	2.112	-1.808	-0.435
H9	3.034	-0.289	-0.542
H10	2.385	-0.823	1.024
C11	-0.303	-0.732	0.321
H12	-0.328	-1.774	-0.028
H13	-0.188	-0.733	1.415
C14	0.879	0.007	-0.329
H15	0.707	0.021	-1.418

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0986	1.1015	1.0999	3.2476	4.3996	2.5327	3.5003	2.7696	2.8014	2.5547	3.5001	2.7898	1.5372	2.1580
H2	1.0986		1.7770	1.7787	2.8311	4.0981	3.5012	4.3616	3.7758	3.8236	2.8355	3.8454	3.1636	2.1976	2.5090
H3	1.1015	1.7770		1.7800	3.6488	4.6097	2.8069	3.8228	3.1491	2.6257	2.8101	3.8003	2.5944	2.1827	3.0800
H4	1.0999	1.7787	1.7800		4.2314	5.4337	2.7590	3.7718	2.5394	3.1218	3.5082	4.3336	3.7940	2.1822	2.5132
S5	3.2476	2.8311	3.6488	4.2314		1.3533	4.1800	4.4561	4.9819	4.5402	1.8550	2.4343	2.4472	2.8054	2.9287
H6	4.3996	4.0981	4.6097	5.4337	1.3533		4.9034	4.9736	5.8477	5.1264	2.4084	2.5698	2.7145	3.7689	3.9777
C7	2.5327	3.5012	2.8069	2.7590	4.1800	4.9034		1.1003	1.0999	1.1016	2.5076	2.6949	2.7846	1.5392	2.1561
H8	3.5003	4.3616	3.8228	3.7718	4.4561	4.9736	1.1003		1.7798	1.7812	2.7498	2.4740	3.1413	2.1967	2.5077
H9	2.7696	3.7758	3.1491	2.5394	4.9819	5.8477	1.0999	1.7798		1.7775	3.4746	3.7104	3.7956	2.1849	2.5053
H10	2.8014	3.8236	2.6257	3.1218	4.5402	5.1264	1.1016	1.7812	1.7775		2.7798	3.0609	2.6039	2.1877	3.0813
C11	2.5547	2.8355	2.8101	3.5082	1.8550	2.4084	2.5076	2.7498	3.4746	2.7798		1.0986	1.1003	1.5382	2.1476
H12	3.5001	3.8454	3.8003	4.3336	2.4343	2.5698	2.6949	2.4740	3.7104	3.0609	1.0986		1.7844	2.1723	2.4952
H13	2.7898	3.1636	2.5944	3.7940	2.4472	2.7145	2.7846	3.1413	3.7956	2.6039	1.1003	1.7844		2.1745	3.0658
C14	1.5372	2.1976	2.1827	2.1822	2.8054	3.7689	1.5392	2.1967	2.1849	2.1877	1.5382	2.1723	2.1745		1.1032
H15	2.1580	2.5090	3.0800	2.5132	2.9287	3.9777	2.1561	2.5077	2.5053	3.0813	2.1476	2.4952	3.0658	1.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.758	C1	C14	C11	112.655
C1	C14	H15	108.416	H2	C1	H3	107.678
H2	C1	H4	107.889	H2	C1	C14	112.110
H3	C1	H4	107.822	H3	C1	C14	110.492
H4	C1	C14	110.687	S5	C11	H12	108.311
S5	C11	H13	109.355	S5	C11	C14	111.687
H6	S5	C11	96.693	C7	C14	C11	109.293
C7	C14	H15	108.018	H8	C7	H9	107.886
H8	C7	H10	107.924	H8	C7	C14	111.645
H9	C7	H10	107.627	H9	C7	C14	110.829
H10	C7	C14	110.771	C11	C14	H15	107.541
H12	C11	H13	108.169	H12	C11	C14	109.598
H13	C11	C14	109.644

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.457
2	H	0.173
3	H	0.146
4	H	0.148
5	S	-0.099
6	H	0.093
7	C	-0.454
8	H	0.148
9	H	0.154
10	H	0.147
11	C	-0.401
12	H	0.173
13	H	0.171
14	C	-0.091
15	H	0.150

	x	y	z	Total
	1.120	-1.191	0.603	1.743
CHELPG
AIM
ESP

	x	y	z
x	10.904	-0.036	-0.023
y	-0.036	8.457	-0.234
z	-0.023	-0.234	7.383

<r²>	203.392
(<r²>)^1/2	14.262

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

using model chemistry: B97D3/6-31G*

States and conformations

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