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	hartrees
Energy at 0K	-556.574549
Energy at 298.15K	-556.585131
Nuclear repulsion energy	233.719689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3017	28.04
2	A	3122	3012	27.27
3	A	3120	3009	28.35
4	A	3112	3002	34.63
5	A	3107	2997	8.82
6	A	3056	2948	30.37
7	A	3037	2929	20.18
8	A	3032	2925	4.67
9	A	3030	2923	25.16
10	A	2693	2598	3.69
11	A	1481	1429	11.26
12	A	1477	1425	6.77
13	A	1467	1415	4.17
14	A	1458	1406	0.62
15	A	1449	1397	3.65
16	A	1399	1349	9.29
17	A	1382	1333	8.38
18	A	1355	1307	1.08
19	A	1340	1292	1.44
20	A	1258	1214	16.20
21	A	1223	1180	5.38
22	A	1190	1148	4.69
23	A	1144	1103	2.65
24	A	1075	1037	2.36
25	A	977	942	1.93
26	A	963	929	0.97
27	A	921	888	1.71
28	A	900	868	1.51
29	A	867	836	2.23
30	A	803	775	3.27
31	A	730	704	1.90
32	A	424	409	0.13
33	A	392	378	0.96
34	A	337	325	0.11
35	A	246	237	0.15
36	A	215	207	0.15
37	A	203	195	1.58
38	A	151	146	8.20
39	A	71	69	9.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.001	1.451	0.165
H2	0.097	2.036	-0.046
H3	1.174	1.484	1.252
H4	1.848	1.951	-0.325
S5	-1.905	0.066	-0.126
H6	-2.707	-0.874	0.431
C7	2.164	-0.776	-0.063
H8	2.098	-1.804	-0.447
H9	3.018	-0.289	-0.552
H10	2.384	-0.831	1.014
C11	-0.304	-0.725	0.330
H12	-0.329	-1.767	-0.012
H13	-0.198	-0.715	1.424
C14	0.873	0.006	-0.319
H15	0.695	0.021	-1.407

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0979	1.1007	1.0987	3.2331	4.3846	2.5225	3.4884	2.7584	2.8001	2.5429	3.4869	2.7776	1.5290	2.1473
H2	1.0979		1.7750	1.7751	2.8105	4.0690	3.4903	4.3484	3.7677	3.8181	2.8157	3.8276	3.1335	2.1905	2.5042
H3	1.1007	1.7750		1.7773	3.6596	4.6146	2.7954	3.8141	3.1300	2.6227	2.8133	3.7983	2.5978	2.1775	3.0723
H4	1.0987	1.7751	1.7773		4.2049	5.4125	2.7579	3.7649	2.5372	3.1340	3.4960	4.3200	3.7887	2.1752	2.4952
S5	3.2331	2.8105	3.6596	4.2049		1.3546	4.1560	4.4298	4.9548	4.5282	1.8434	2.4205	2.4344	2.7862	2.8989
H6	4.3846	4.0690	4.6146	5.4125	1.3546		4.8964	4.9716	5.8381	5.1242	2.4094	2.5783	2.7026	3.7622	3.9682
C7	2.5225	3.4903	2.7954	2.7579	4.1560	4.8964		1.0991	1.0988	1.1006	2.4994	2.6831	2.7915	1.5308	2.1450
H8	3.4884	4.3484	3.8141	3.7649	4.4298	4.9716	1.0991		1.7758	1.7789	2.7450	2.4656	3.1555	2.1889	2.4936
H9	2.7584	3.7677	3.1300	2.5372	4.9548	5.8381	1.0988	1.7758		1.7750	3.4649	3.6989	3.7990	2.1775	2.4951
H10	2.8001	3.8181	2.6227	3.1340	4.5282	5.1242	1.1006	1.7789	1.7750		2.7758	3.0480	2.6171	2.1821	3.0729
C11	2.5429	2.8157	2.8133	3.4960	1.8434	2.4094	2.4994	2.7450	3.4649	2.7758		1.0971	1.0991	1.5306	2.1378
H12	3.4869	3.8276	3.7983	4.3200	2.4205	2.5783	2.6831	2.4656	3.6989	3.0480	1.0971		1.7850	2.1647	2.4881
H13	2.7776	3.1335	2.5978	3.7887	2.4344	2.7026	2.7915	3.1555	3.7990	2.6171	1.0991	1.7850		2.1696	3.0582
C14	1.5290	2.1905	2.1775	2.1752	2.7862	3.7622	1.5308	2.1889	2.1775	2.1821	1.5306	2.1647	2.1696		1.1025
H15	2.1473	2.5042	3.0723	2.4952	2.8989	3.9682	2.1450	2.4936	2.4951	3.0729	2.1378	2.4881	3.0582	1.1025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	111.056	C1	C14	C11	112.429
C1	C14	H15	108.285	H2	C1	H3	107.674
H2	C1	H4	107.820	H2	C1	C14	111.949
H3	C1	H4	107.819	H3	C1	C14	110.740
H4	C1	C14	110.675	S5	C11	H12	108.107
S5	C11	H13	109.010	S5	C11	C14	111.001
H6	S5	C11	96.579	C7	C14	C11	109.456
C7	C14	H15	107.990	H8	C7	H9	107.790
H8	C7	H10	107.934	H8	C7	C14	111.616
H9	C7	H10	107.614	H9	C7	C14	110.734
H10	C7	C14	110.989	C11	C14	H15	107.455
H12	C11	H13	108.732	H12	C11	C14	109.832
H13	C11	C14	110.102

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

using model chemistry: B3PW91/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	0.868
2	H	-0.199
3	H	-0.100
4	H	-0.157
5	S	0.129
6	H	0.066
7	C	0.783
8	H	-0.179
9	H	-0.170
10	H	-0.077
11	C	0.543
12	H	-0.309
13	H	-0.246
14	C	-0.544
15	H	-0.408

	x	y	z	Total
	1.150	-1.046	0.536	1.644
CHELPG
AIM
ESP

	x	y	z
x	13.028	-0.147	0.048
y	-0.147	10.495	-0.033
z	0.048	-0.033	9.493

<r²>	202.227
(<r²>)^1/2	14.221

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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