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	hartrees
Energy at 0K	-554.743742
Energy at 298.15K	-554.754258
Nuclear repulsion energy	236.206920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3028	23.85
2	A	3062	3027	10.39
3	A	3048	3014	23.36
4	A	3044	3010	9.55
5	A	3043	3009	8.48
6	A	2973	2940	30.37
7	A	2963	2930	8.45
8	A	2961	2927	18.87
9	A	2955	2921	2.23
10	A	2626	2596	1.58
11	A	1410	1394	8.46
12	A	1405	1390	17.91
13	A	1394	1378	4.34
14	A	1381	1365	1.26
15	A	1372	1357	3.71
16	A	1331	1316	19.44
17	A	1321	1306	13.76
18	A	1297	1282	0.61
19	A	1279	1265	3.93
20	A	1191	1178	7.40
21	A	1176	1162	9.00
22	A	1160	1147	1.36
23	A	1122	1109	2.07
24	A	1031	1019	2.56
25	A	961	950	3.84
26	A	934	924	2.16
27	A	882	873	2.50
28	A	875	865	1.52
29	A	839	829	3.99
30	A	795	786	2.86
31	A	732	723	0.71
32	A	415	410	0.10
33	A	384	380	1.02
34	A	328	325	0.11
35	A	253	250	0.03
36	A	219	216	0.57
37	A	206	204	1.56
38	A	155	153	8.77
39	A	83	83	9.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.912	1.434	0.157
H2	-0.024	1.980	-0.070
H3	1.053	1.458	1.258
H4	1.752	1.986	-0.305
S5	-1.864	0.066	-0.100
H6	-2.676	-0.964	0.278
C7	2.164	-0.716	-0.041
H8	2.147	-1.760	-0.409
H9	3.019	-0.200	-0.518
H10	2.356	-0.742	1.051
C11	-0.283	-0.759	0.292
H12	-0.308	-1.794	-0.099
H13	-0.145	-0.798	1.393
C14	0.865	0.003	-0.333
H15	0.698	0.012	-1.432

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1077	1.1100	1.1067	3.1056	4.3174	2.4951	3.4708	2.7500	2.7595	2.5011	3.4600	2.7613	1.5125	2.1435
H2	1.1077		1.7885	1.7915	2.6557	3.9781	3.4721	4.3382	3.7699	3.7855	2.7757	3.7849	3.1425	2.1832	2.5002
H3	1.1100	1.7885		1.7919	3.5061	4.5534	2.7650	3.7854	3.1248	2.5644	2.7627	3.7772	2.5577	2.1635	3.0749
H4	1.1067	1.7915	1.7919		4.0996	5.3530	2.7457	3.7687	2.5353	3.1055	3.4693	4.3101	3.7728	2.1724	2.5060
S5	3.1056	2.6557	3.5061	4.0996		1.3649	4.1033	4.4179	4.9081	4.4479	1.8260	2.4243	2.4351	2.7393	2.8882
H6	4.3174	3.9781	4.5534	5.3530	1.3649		4.8570	4.9366	5.8014	5.0960	2.4021	2.5372	2.7707	3.7212	3.9070
C7	2.4951	3.4721	2.7650	2.7457	4.1033	4.8570		1.1074	1.1068	1.1096	2.4698	2.6977	2.7195	1.5131	2.1476
H8	3.4708	4.3382	3.7854	3.7687	4.4179	4.9366	1.1074		1.7913	1.7922	2.7200	2.4751	3.0702	2.1820	2.5076
H9	2.7500	3.7699	3.1248	2.5353	4.9081	5.8014	1.1068	1.7913		1.7876	3.4458	3.7135	3.7446	2.1719	2.5036
H10	2.7595	3.7855	2.5644	3.1055	4.4479	5.0960	1.1096	1.7922	1.7876		2.7457	3.0867	2.5249	2.1664	3.0795
C11	2.5011	2.7757	2.7627	3.4693	1.8260	2.4021	2.4698	2.7200	3.4458	2.7457		1.1063	1.1098	1.5132	2.1289
H12	3.4600	3.7849	3.7772	4.3101	2.4243	2.5372	2.6977	2.4751	3.7135	3.0867	1.1063		1.8011	2.1589	2.4600
H13	2.7613	3.1425	2.5577	3.7728	2.4351	2.7707	2.7195	3.0702	3.7446	2.5249	1.1098	1.8011		2.1541	3.0577
C14	1.5125	2.1832	2.1635	2.1724	2.7393	3.7212	1.5131	2.1820	2.1719	2.1664	1.5132	2.1589	2.1541		1.1122
H15	2.1435	2.5002	3.0749	2.5060	2.8882	3.9070	2.1476	2.5076	2.5036	3.0795	2.1289	2.4600	3.0577	1.1122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	111.107	C1	C14	C11	111.506
C1	C14	H15	108.535	H2	C1	H3	107.507
H2	C1	H4	108.005	H2	C1	C14	111.931
H3	C1	H4	107.879	H3	C1	C14	110.222
H4	C1	C14	111.133	S5	C11	H12	109.055
S5	C11	H13	109.658	S5	C11	C14	109.884
H6	S5	C11	96.597	C7	C14	C11	109.394
C7	C14	H15	108.810	H8	C7	H9	107.995
H8	C7	H10	107.879	H8	C7	C14	111.810
H9	C7	H10	107.515	H9	C7	C14	111.038
H10	C7	C14	110.439	C11	C14	H15	107.376
H12	C11	H13	108.726	H12	C11	C14	110.044
H13	C11	C14	109.453

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

using model chemistry: LSDA/aug-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	0.990
2	H	-0.272
3	H	-0.133
4	H	-0.204
5	S	0.212
6	H	-0.017
7	C	0.859
8	H	-0.205
9	H	-0.206
10	H	-0.124
11	C	0.679
12	H	-0.393
13	H	-0.306
14	C	-0.356
15	H	-0.525

	x	y	z	Total
	1.081	-1.090	0.366	1.578
CHELPG
AIM
ESP

	x	y	z
x	13.646	-0.039	0.047
y	-0.039	11.015	-0.037
z	0.047	-0.037	9.986

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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