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	hartrees
Energy at 0K	-556.561764
Energy at 298.15K	-556.572394
Nuclear repulsion energy	233.529094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3024	21.55
2	A	3126	3016	27.90
3	A	3120	3011	54.15
4	A	3115	3006	9.65
5	A	3112	3003	1.76
6	A	3051	2945	31.67
7	A	3038	2931	21.59
8	A	3033	2927	23.86
9	A	3027	2921	6.95
10	A	2698	2603	6.90
11	A	1479	1427	5.93
12	A	1473	1421	12.05
13	A	1466	1414	3.01
14	A	1454	1403	0.63
15	A	1447	1396	3.15
16	A	1398	1350	6.59
17	A	1384	1336	7.04
18	A	1359	1311	1.62
19	A	1343	1296	0.90
20	A	1259	1215	19.19
21	A	1224	1181	5.70
22	A	1192	1150	5.86
23	A	1146	1106	3.19
24	A	1075	1037	3.16
25	A	977	943	1.70
26	A	965	931	0.96
27	A	925	892	1.73
28	A	904	873	1.61
29	A	869	839	2.64
30	A	807	779	3.15
31	A	733	707	1.70
32	A	422	407	0.14
33	A	389	375	0.97
34	A	335	323	0.10
35	A	250	241	0.12
36	A	221	213	0.09
37	A	202	195	1.94
38	A	170	164	13.32
39	A	84	81	7.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.011	1.451	0.168
H2	0.100	2.038	-0.025
H3	1.204	1.483	1.254
H4	1.851	1.955	-0.336
S5	-1.908	0.062	-0.135
H6	-2.702	-0.823	0.515
C7	2.160	-0.783	-0.067
H8	2.088	-1.811	-0.455
H9	3.019	-0.298	-0.556
H10	2.384	-0.844	1.012
C11	-0.307	-0.718	0.335
H12	-0.327	-1.769	0.009
H13	-0.205	-0.697	1.433
C14	0.873	0.008	-0.317
H15	0.689	0.024	-1.408

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1005	1.1035	1.1014	3.2463	4.3680	2.5224	3.4913	2.7602	2.8039	2.5434	3.4902	2.7738	1.5290	2.1503
H2	1.1005		1.7781	1.7798	2.8189	4.0410	3.4925	4.3534	3.7766	3.8200	2.8087	3.8306	3.1142	2.1921	2.5134
H3	1.1035	1.7781		1.7803	3.6918	4.5960	2.7910	3.8147	3.1219	2.6198	2.8233	3.8036	2.6020	2.1807	3.0790
H4	1.1014	1.7798	1.7803		4.2127	5.4009	2.7679	3.7754	2.5480	3.1518	3.5001	4.3275	3.7935	2.1789	2.4955
S5	3.2463	2.8189	3.6918	4.2127		1.3555	4.1547	4.4248	4.9581	4.5334	1.8412	2.4230	2.4358	2.7874	2.8922
H6	4.3680	4.0410	4.5960	5.4009	1.3555		4.8969	4.9866	5.8447	5.1104	2.4039	2.6060	2.6635	3.7640	3.9894
C7	2.5224	3.4925	2.7910	2.7679	4.1547	4.8969		1.1017	1.1014	1.1034	2.5006	2.6764	2.8019	1.5304	2.1474
H8	3.4913	4.3534	3.8147	3.7754	4.4248	4.9866	1.1017		1.7792	1.7816	2.7494	2.4599	3.1726	2.1916	2.4967
H9	2.7602	3.7766	3.1219	2.5480	4.9581	5.8447	1.1014	1.7792		1.7779	3.4697	3.6988	3.8101	2.1810	2.5018
H10	2.8039	3.8200	2.6198	3.1518	4.5334	5.1104	1.1034	1.7816	1.7779		2.7779	3.0350	2.6273	2.1848	3.0790
C11	2.5434	2.8087	2.8233	3.5001	1.8412	2.4039	2.5006	2.7494	3.4697	2.7779		1.1007	1.1028	1.5317	2.1405
H12	3.4902	3.8306	3.8036	4.3275	2.4230	2.6060	2.6764	2.4599	3.6988	3.0350	1.1007		1.7865	2.1686	2.5006
H13	2.7738	3.1142	2.6020	3.7935	2.4358	2.6635	2.8019	3.1726	3.8101	2.6273	1.1028	1.7865		2.1736	3.0645
C14	1.5290	2.1921	2.1807	2.1789	2.7874	3.7640	1.5304	2.1916	2.1810	2.1848	1.5317	2.1686	2.1736		1.1061
H15	2.1503	2.5134	3.0790	2.4955	2.8922	3.9894	2.1474	2.4967	2.5018	3.0790	2.1405	2.5006	3.0645	1.1061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	111.077	C1	C14	C11	112.404
C1	C14	H15	108.316	H2	C1	H3	107.553
H2	C1	H4	107.860	H2	C1	C14	111.921
H3	C1	H4	107.691	H3	C1	C14	110.826
H4	C1	C14	110.814	S5	C11	H12	108.250
S5	C11	H13	109.073	S5	C11	C14	111.131
H6	S5	C11	96.343	C7	C14	C11	109.495
C7	C14	H15	107.998	H8	C7	H9	107.727
H8	C7	H10	107.788	H8	C7	C14	111.709
H9	C7	H10	107.487	H9	C7	C14	110.879
H10	C7	C14	111.067	C11	C14	H15	107.378
H12	C11	H13	108.343	H12	C11	C14	109.855
H13	C11	C14	110.122

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.036
2	H	0.054
3	H	0.038
4	H	0.040
5	S	-0.123
6	H	0.090
7	C	-0.039
8	H	0.039
9	H	0.042
10	H	0.039
11	C	-0.121
12	H	0.068
13	H	0.067
14	C	-0.194
15	H	0.036

	x	y	z	Total
	0.971	-1.043	0.643	1.563
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	202.077
(<r²>)^1/2	14.215

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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