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	hartrees
Energy at 0K	-554.901349
Energy at 298.15K	-554.912351
Nuclear repulsion energy	234.584489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2953	27.53
2	A	3232	2942	37.43
3	A	3217	2929	79.99
4	A	3211	2923	46.49
5	A	3203	2916	9.09
6	A	3193	2907	29.49
7	A	3156	2873	31.04
8	A	3151	2868	3.99
9	A	3148	2866	25.84
10	A	2853	2598	4.25
11	A	1627	1481	11.18
12	A	1622	1476	3.64
13	A	1616	1471	3.86
14	A	1606	1462	1.72
15	A	1601	1457	2.80
16	A	1548	1409	6.43
17	A	1531	1394	4.30
18	A	1497	1363	2.27
19	A	1481	1348	1.96
20	A	1398	1272	26.00
21	A	1343	1223	3.25
22	A	1289	1174	6.49
23	A	1232	1122	2.75
24	A	1174	1069	2.24
25	A	1045	951	0.45
26	A	1037	944	0.07
27	A	1006	916	1.08
28	A	977	889	2.74
29	A	945	860	1.05
30	A	852	775	3.57
31	A	772	703	2.71
32	A	455	415	0.13
33	A	419	381	1.22
34	A	361	328	0.16
35	A	268	244	0.09
36	A	236	214	0.37
37	A	221	201	1.55
38	A	175	160	11.95
39	A	82	75	8.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.039	1.447	0.164
H2	0.166	2.050	-0.047
H3	1.213	1.477	1.235
H4	1.888	1.911	-0.324
S5	-1.908	0.066	-0.131
H6	-2.712	-0.819	0.449
C7	2.146	-0.801	-0.068
H8	2.057	-1.811	-0.452
H9	2.995	-0.334	-0.552
H10	2.365	-0.865	0.994
C11	-0.316	-0.700	0.344
H12	-0.343	-1.735	0.036
H13	-0.218	-0.665	1.420
C14	0.870	0.006	-0.318
H15	0.690	0.023	-1.388

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0820	1.0856	1.0838	3.2681	4.3914	2.5162	3.4679	2.7409	2.7916	2.5450	3.4708	2.7606	1.5285	2.1352
H2	1.0820		1.7515	1.7500	2.8716	4.0937	3.4712	4.3181	3.7347	3.7971	2.8191	3.8196	3.1101	2.1792	2.4870
H3	1.0856	1.7515		1.7530	3.6883	4.6150	2.7850	3.7905	3.1065	2.6215	2.8060	3.7650	2.5835	2.1662	3.0448
H4	1.0838	1.7500	1.7530		4.2256	5.4048	2.7366	3.7280	2.5142	3.1102	3.4818	4.2893	3.7575	2.1602	2.4771
S5	3.2681	2.8716	3.6883	4.2256		1.3288	4.1460	4.3985	4.9379	4.5156	1.8295	2.3919	2.4080	2.7857	2.8865
H6	4.3914	4.0937	4.6150	5.4048	1.3288		4.8849	4.9535	5.8146	5.1058	2.4010	2.5734	2.6805	3.7552	3.9567
C7	2.5162	3.4712	2.7850	2.7366	4.1460	4.8849		1.0839	1.0837	1.0855	2.4979	2.6595	2.7967	1.5295	2.1312
H8	3.4679	4.3181	3.7905	3.7280	4.3985	4.9535	1.0839		1.7521	1.7544	2.7384	2.4498	3.1617	2.1738	2.4711
H9	2.7409	3.7347	3.1065	2.5142	4.9379	5.8146	1.0837	1.7521		1.7517	3.4499	3.6671	3.7852	2.1646	2.4784
H10	2.7916	3.7971	2.6215	3.1102	4.5156	5.1058	1.0855	1.7544	1.7517		2.7633	3.0002	2.6257	2.1704	3.0442
C11	2.5450	2.8191	2.8060	3.4818	1.8295	2.4010	2.4979	2.7384	3.4499	2.7633		1.0799	1.0817	1.5309	2.1294
H12	3.4708	3.8196	3.7650	4.2893	2.3919	2.5734	2.6595	2.4498	3.6671	3.0002	1.0799		1.7541	2.1507	2.4864
H13	2.7606	3.1101	2.5835	3.7575	2.4080	2.6805	2.7967	3.1617	3.7852	2.6257	1.0817	1.7541		2.1580	3.0311
C14	1.5285	2.1792	2.1662	2.1602	2.7857	3.7552	1.5295	2.1738	2.1646	2.1704	1.5309	2.1507	2.1580		1.0861
H15	2.1352	2.4870	3.0448	2.4771	2.8865	3.9567	2.1312	2.4711	2.4784	3.0442	2.1294	2.4864	3.0311	1.0861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C7	110.735	C1	C14	C11	112.582
C1	C14	H15	108.310	H2	C1	H3	107.805
H2	C1	H4	107.812	H2	C1	C14	112.055
H3	C1	H4	107.816	H3	C1	C14	110.781
H4	C1	C14	110.411	S5	C11	H12	107.800
S5	C11	H13	108.887	S5	C11	C14	111.680
H6	S5	C11	97.707	C7	C14	C11	109.416
C7	C14	H15	107.936	H8	C7	H9	107.861
H8	C7	H10	107.939	H8	C7	C14	111.421
H9	C7	H10	107.711	H9	C7	C14	110.704
H10	C7	C14	111.054	C11	C14	H15	107.703
H12	C11	H13	108.475	H12	C11	C14	109.723
H13	C11	C14	110.190

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

using model chemistry: HF/aug-cc-pVTZ

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	-1.027
2	H	0.290
3	H	0.268
4	H	0.278
5	S	-0.361
6	H	0.031
7	C	-1.052
8	H	0.267
9	H	0.264
10	H	0.274
11	C	-0.436
12	H	0.309
13	H	0.271
14	C	0.230
15	H	0.396

	x	y	z	Total
	1.188	-1.095	0.630	1.734
CHELPG
AIM
ESP

	x	y	z
x	12.061	-0.181	0.072
y	-0.181	9.782	-0.024
z	0.072	-0.024	8.932

<r²>	202.132
(<r²>)^1/2	14.217

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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