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	hartrees
Energy at 0K	-554.804287
Energy at 298.15K	-554.815296
HF Energy	-554.804287
Nuclear repulsion energy	234.228602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	2958	37.21
2	A	3283	2950	36.90
3	A	3268	2937	80.03
4	A	3262	2931	46.94
5	A	3255	2925	7.95
6	A	3239	2910	35.01
7	A	3203	2878	28.73
8	A	3202	2877	5.98
9	A	3196	2871	28.58
10	A	2911	2616	26.96
11	A	1656	1488	10.53
12	A	1650	1483	2.24
13	A	1644	1477	3.15
14	A	1635	1469	1.66
15	A	1629	1463	3.69
16	A	1577	1417	5.86
17	A	1560	1402	3.24
18	A	1517	1363	5.60
19	A	1499	1347	3.29
20	A	1424	1279	34.85
21	A	1360	1222	4.34
22	A	1302	1170	6.14
23	A	1247	1121	3.59
24	A	1195	1074	2.39
25	A	1059	951	0.96
26	A	1048	941	0.18
27	A	1018	914	1.11
28	A	994	893	3.95
29	A	956	859	1.14
30	A	863	775	3.51
31	A	784	704	3.18
32	A	459	412	0.10
33	A	423	380	1.40
34	A	364	327	0.22
35	A	271	244	0.08
36	A	242	217	0.43
37	A	224	201	1.87
38	A	181	162	17.00
39	A	85	77	10.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.040	1.449	0.164
H2	0.169	2.057	-0.051
H3	1.208	1.477	1.238
H4	1.895	1.915	-0.317
S5	-1.912	0.066	-0.131
H6	-2.707	-0.813	0.465
C7	2.148	-0.802	-0.065
H8	2.062	-1.814	-0.448
H9	3.002	-0.336	-0.547
H10	2.364	-0.864	0.999
C11	-0.318	-0.702	0.339
H12	-0.340	-1.738	0.029
H13	-0.214	-0.672	1.417
C14	0.872	0.007	-0.322
H15	0.695	0.024	-1.395

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0838	1.0870	1.0855	3.2738	4.3877	2.5196	3.4739	2.7468	2.7928	2.5498	3.4764	2.7646	1.5316	2.1405
H2	1.0838		1.7540	1.7522	2.8812	4.0955	3.4770	4.3270	3.7418	3.8013	2.8280	3.8299	3.1222	2.1841	2.4930
H3	1.0870	1.7540		1.7552	3.6878	4.6010	2.7887	3.7954	3.1140	2.6222	2.8077	3.7681	2.5834	2.1700	3.0506
H4	1.0855	1.7522	1.7552		4.2363	5.4065	2.7396	3.7344	2.5190	3.1098	3.4885	4.2963	3.7609	2.1645	2.4849
S5	3.2738	2.8812	3.6878	4.2363		1.3265	4.1526	4.4075	4.9482	4.5190	1.8309	2.3981	2.4132	2.7915	2.8979
H6	4.3877	4.0955	4.6010	5.4065	1.3265		4.8844	4.9579	5.8179	5.0989	2.3955	2.5786	2.6723	3.7555	3.9670
C7	2.5196	3.4770	2.7887	2.7396	4.1526	4.8844		1.0857	1.0854	1.0869	2.5008	2.6607	2.7918	1.5325	2.1359
H8	3.4739	4.3270	3.7954	3.7344	4.4075	4.9579	1.0857		1.7540	1.7568	2.7420	2.4503	3.1564	2.1786	2.4782
H9	2.7468	3.7418	3.1140	2.5190	4.9482	5.8179	1.0854	1.7540		1.7539	3.4553	3.6700	3.7835	2.1691	2.4839
H10	2.7928	3.8013	2.6222	3.1098	4.5190	5.0989	1.0869	1.7568	1.7539		2.7659	3.0024	2.6184	2.1742	3.0497
C11	2.5498	2.8280	2.8077	3.4885	1.8309	2.3955	2.5008	2.7420	3.4553	2.7659		1.0821	1.0835	1.5344	2.1349
H12	3.4764	3.8299	3.7681	4.2963	2.3981	2.5786	2.6607	2.4503	3.6700	3.0024	1.0821		1.7547	2.1538	2.4911
H13	2.7646	3.1222	2.5834	3.7609	2.4132	2.6723	2.7918	3.1564	3.7835	2.6184	1.0835	1.7547		2.1600	3.0361
C14	1.5316	2.1841	2.1700	2.1645	2.7915	3.7555	1.5325	2.1786	2.1691	2.1742	1.5344	2.1538	2.1600		1.0873
H15	2.1405	2.4930	3.0506	2.4849	2.8979	3.9670	2.1359	2.4782	2.4839	3.0497	2.1349	2.4911	3.0361	1.0873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.626	C1	C14	C11	112.529
C1	C14	H15	108.439	H2	C1	H3	107.802
H2	C1	H4	107.750	H2	C1	C14	112.119
H3	C1	H4	107.787	H3	C1	C14	110.786
H4	C1	C14	110.432	S5	C11	H12	108.051
S5	C11	H13	109.085	S5	C11	C14	111.793
H6	S5	C11	97.417	C7	C14	C11	109.253
C7	C14	H15	108.028	H8	C7	H9	107.776
H8	C7	H10	107.925	H8	C7	C14	111.486
H9	C7	H10	107.686	H9	C7	C14	110.745
H10	C7	C14	111.064	C11	C14	H15	107.823
H12	C11	H13	108.240	H12	C11	C14	109.589
H13	C11	C14	109.997

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.481
2	H	0.187
3	H	0.157
4	H	0.163
5	S	-0.068
6	H	0.087
7	C	-0.476
8	H	0.163
9	H	0.169
10	H	0.159
11	C	-0.450
12	H	0.194
13	H	0.190
14	C	-0.172
15	H	0.179

	x	y	z	Total
	1.130	-1.201	0.714	1.797
CHELPG	1.069	-1.227	0.721	1.780
AIM
ESP	1.125	-1.235	0.734	1.825

	x	y	z
x	10.098	-0.053	-0.019
y	-0.053	7.860	-0.223
z	-0.019	-0.223	7.104

<r²>	202.615
(<r²>)^1/2	14.234

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

using model chemistry: HF/6-31G*

States and conformations

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