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	hartrees
Energy at 0K	-555.396450
Energy at 298.15K	-555.407371
HF Energy	-554.803975
Nuclear repulsion energy	234.893979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3003	27.77
2	A	3237	2997	34.43
3	A	3231	2991	46.19
4	A	3224	2985	26.39
5	A	3220	2981	6.57
6	A	3180	2944	30.21
7	A	3154	2920	20.74
8	A	3151	2917	5.40
9	A	3148	2914	20.90
10	A	2842	2631	23.47
11	A	1605	1486	13.74
12	A	1599	1481	3.19
13	A	1593	1475	3.50
14	A	1584	1467	1.60
15	A	1577	1460	3.98
16	A	1523	1410	8.69
17	A	1507	1395	5.90
18	A	1470	1361	4.35
19	A	1454	1346	2.92
20	A	1377	1275	25.54
21	A	1320	1222	3.67
22	A	1269	1175	5.07
23	A	1221	1130	3.08
24	A	1164	1078	2.82
25	A	1040	963	1.27
26	A	1028	951	0.36
27	A	988	915	1.53
28	A	970	898	3.71
29	A	933	864	1.49
30	A	858	794	2.34
31	A	779	722	1.46
32	A	450	417	0.07
33	A	416	385	1.09
34	A	358	332	0.12
35	A	268	248	0.05
36	A	239	222	0.35
37	A	220	204	1.79
38	A	174	161	16.31
39	A	87	80	10.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.014	1.445	0.165
H2	0.132	2.043	-0.056
H3	1.173	1.468	1.244
H4	1.870	1.924	-0.310
S5	-1.899	0.066	-0.126
H6	-2.691	-0.845	0.446
C7	2.148	-0.784	-0.060
H8	2.074	-1.803	-0.441
H9	3.002	-0.308	-0.542
H10	2.357	-0.839	1.009
C11	-0.313	-0.712	0.329
H12	-0.330	-1.750	0.003
H13	-0.197	-0.696	1.412
C14	0.868	0.006	-0.324
H15	0.694	0.022	-1.403

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0882	1.0913	1.0897	3.2364	4.3646	2.5114	3.4698	2.7432	2.7806	2.5378	3.4700	2.7582	1.5266	2.1408
H2	1.0882		1.7615	1.7608	2.8360	4.0699	3.4728	4.3259	3.7420	3.7933	2.8177	3.8219	3.1255	2.1828	2.4929
H3	1.0913	1.7615		1.7630	3.6441	4.5732	2.7798	3.7884	3.1131	2.6036	2.7924	3.7622	2.5669	2.1654	3.0537
H4	1.0897	1.7608	1.7630		4.2068	5.3891	2.7337	3.7345	2.5132	3.0994	3.4815	4.2938	3.7553	2.1638	2.4891
S5	3.2364	2.8360	3.6441	4.2068		1.3351	4.1365	4.4023	4.9334	4.4969	1.8250	2.4035	2.4173	2.7754	2.8907
H6	4.3646	4.0699	4.5732	5.3891	1.3351		4.8659	4.9405	5.8029	5.0791	2.3850	2.5668	2.6786	3.7396	3.9526
C7	2.5114	3.4728	2.7798	2.7337	4.1365	4.8659		1.0900	1.0896	1.0912	2.4923	2.6606	2.7704	1.5273	2.1372
H8	3.4698	4.3259	3.7884	3.7345	4.4023	4.9405	1.0900		1.7622	1.7646	2.7345	2.4454	3.1329	2.1772	2.4820
H9	2.7432	3.7420	3.1131	2.5132	4.9334	5.8029	1.0896	1.7622		1.7615	3.4507	3.6714	3.7684	2.1678	2.4859
H10	2.7806	3.7933	2.6036	3.0994	4.4969	5.0791	1.0912	1.7646	1.7615		2.7576	3.0105	2.5893	2.1696	3.0535
C11	2.5378	2.8177	2.7924	3.4815	1.8250	2.3850	2.4923	2.7345	3.4507	2.7576		1.0878	1.0893	1.5285	2.1329
H12	3.4700	3.8219	3.7622	4.2938	2.4035	2.5668	2.6606	2.4454	3.6714	3.0105	1.0878		1.7641	2.1510	2.4828
H13	2.7582	3.1255	2.5669	3.7553	2.4173	2.6786	2.7704	3.1329	3.7684	2.5893	1.0893	1.7641		2.1543	3.0381
C14	1.5266	2.1828	2.1654	2.1638	2.7754	3.7396	1.5273	2.1772	2.1678	2.1696	1.5285	2.1510	2.1543		1.0927
H15	2.1408	2.4929	3.0537	2.4891	2.8907	3.9526	2.1372	2.4820	2.4859	3.0535	2.1329	2.4828	3.0381	1.0927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.641	C1	C14	C11	112.337
C1	C14	H15	108.501	H2	C1	H3	107.842
H2	C1	H4	107.889	H2	C1	C14	112.094
H3	C1	H4	107.870	H3	C1	C14	110.515
H4	C1	C14	110.480	S5	C11	H12	108.548
S5	C11	H13	109.486	S5	C11	C14	111.407
H6	S5	C11	96.779	C7	C14	C11	109.296
C7	C14	H15	108.175	H8	C7	H9	107.900
H8	C7	H10	108.004	H8	C7	C14	111.483
H9	C7	H10	107.748	H9	C7	C14	110.756
H10	C7	C14	110.804	C11	C14	H15	107.760
H12	C11	H13	108.259	H12	C11	C14	109.450
H13	C11	C14	109.628

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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