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	hartrees
Energy at 0K	-556.270953
Energy at 298.15K	-556.281454
Nuclear repulsion energy	232.991318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3015	33.21
2	A	3039	3007	37.49
3	A	3037	3005	62.74
4	A	3030	2999	13.84
5	A	3026	2995	7.67
6	A	2977	2946	40.82
7	A	2965	2934	21.81
8	A	2960	2929	24.17
9	A	2950	2920	3.53
10	A	2566	2539	14.77
11	A	1478	1463	17.80
12	A	1474	1459	6.96
13	A	1463	1447	4.99
14	A	1454	1439	0.18
15	A	1440	1425	4.11
16	A	1385	1371	10.87
17	A	1366	1351	10.00
18	A	1335	1321	2.34
19	A	1318	1305	2.73
20	A	1250	1237	28.40
21	A	1210	1197	6.02
22	A	1166	1154	5.40
23	A	1119	1107	3.83
24	A	1064	1053	6.46
25	A	955	945	2.22
26	A	946	936	0.96
27	A	911	901	1.92
28	A	881	872	2.07
29	A	858	849	3.98
30	A	780	772	3.84
31	A	709	702	2.12
32	A	414	409	0.14
33	A	382	378	1.45
34	A	330	326	0.18
35	A	243	240	0.09
36	A	218	216	0.21
37	A	198	196	2.02
38	A	161	159	16.22
39	A	84	83	10.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.998	1.455	0.165
H2	0.095	2.045	-0.054
H3	1.158	1.489	1.256
H4	1.851	1.961	-0.313
S5	-1.912	0.067	-0.123
H6	-2.703	-0.894	0.429
C7	2.173	-0.773	-0.058
H8	2.114	-1.806	-0.437
H9	3.031	-0.287	-0.548
H10	2.393	-0.822	1.022
C11	-0.303	-0.733	0.323
H12	-0.326	-1.775	-0.028
H13	-0.192	-0.733	1.419
C14	0.877	0.007	-0.324
H15	0.702	0.020	-1.417

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1004	1.1034	1.1013	3.2368	4.3921	2.5292	3.4995	2.7707	2.8044	2.5505	3.4969	2.7889	1.5341	2.1564
H2	1.1004		1.7766	1.7776	2.8184	4.0868	3.5011	4.3651	3.7816	3.8281	2.8310	3.8433	3.1574	2.1995	2.5148
H3	1.1034	1.7766		1.7796	3.6535	4.6125	2.8063	3.8261	3.1490	2.6305	2.8182	3.8090	2.6051	2.1853	3.0840
H4	1.1013	1.7776	1.7796		4.2171	5.4267	2.7644	3.7781	2.5490	3.1333	3.5072	4.3339	3.7992	2.1837	2.5110
S5	3.2368	2.8184	3.6535	4.2171		1.3621	4.1704	4.4513	4.9735	4.5416	1.8510	2.4322	2.4445	2.7962	2.9165
H6	4.3921	4.0868	4.6125	5.4267	1.3621		4.9019	4.9789	5.8486	5.1308	2.4083	2.5758	2.7044	3.7677	3.9796
C7	2.5292	3.5011	2.8063	2.7644	4.1704	4.9019		1.1017	1.1013	1.1032	2.5050	2.6927	2.7887	1.5359	2.1537
H8	3.4995	4.3651	3.8261	3.7781	4.4513	4.9789	1.1017		1.7781	1.7813	2.7515	2.4748	3.1487	2.1979	2.5082
H9	2.7707	3.7816	3.1490	2.5490	4.9735	5.8486	1.1013	1.7781		1.7768	3.4743	3.7092	3.8021	2.1857	2.5049
H10	2.8044	3.8281	2.6305	3.1333	4.5416	5.1308	1.1032	1.7813	1.7768		2.7860	3.0664	2.6165	2.1901	3.0844
C11	2.5505	2.8310	2.8182	3.5072	1.8510	2.4083	2.5050	2.7515	3.4743	2.7860		1.1001	1.1022	1.5351	2.1450
H12	3.4969	3.8433	3.8090	4.3339	2.4322	2.5758	2.6927	2.4748	3.7092	3.0664	1.1001		1.7884	2.1704	2.4919
H13	2.7889	3.1574	2.6051	3.7992	2.4445	2.7044	2.7887	3.1487	3.8021	2.6165	1.1022	1.7884		2.1747	3.0673
C14	1.5341	2.1995	2.1853	2.1837	2.7962	3.7677	1.5359	2.1979	2.1857	2.1901	1.5351	2.1704	2.1747		1.1063
H15	2.1564	2.5148	3.0840	2.5110	2.9165	3.9796	2.1537	2.5082	2.5049	3.0844	2.1450	2.4919	3.0673	1.1063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.945	C1	C14	C11	112.405
C1	C14	H15	108.429	H2	C1	H3	107.446
H2	C1	H4	107.683	H2	C1	C14	112.168
H3	C1	H4	107.650	H3	C1	C14	110.846
H4	C1	C14	110.852	S5	C11	H12	108.308
S5	C11	H13	109.088	S5	C11	C14	110.993
H6	S5	C11	95.903	C7	C14	C11	109.317
C7	C14	H15	108.098	H8	C7	H9	107.632
H8	C7	H10	107.777	H8	C7	C14	111.826
H9	C7	H10	107.416	H9	C7	C14	110.881
H10	C7	C14	111.115	C11	C14	H15	107.492
H12	C11	H13	108.590	H12	C11	C14	109.795
H13	C11	C14	110.012

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

using model chemistry: PBEPBE/6-311G*

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	-0.623
2	H	0.243
3	H	0.211
4	H	0.218
5	S	-0.120
6	H	0.155
7	C	-0.622
8	H	0.218
9	H	0.223
10	H	0.213
11	C	-0.562
12	H	0.249
13	H	0.243
14	C	-0.272
15	H	0.227

	x	y	z	Total
	1.113	-1.187	0.610	1.738
CHELPG
AIM
ESP

	x	y	z
x	11.979	-0.127	0.003
y	-0.127	9.294	-0.380
z	0.003	-0.380	7.966

<r²>	203.542
(<r²>)^1/2	14.267

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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