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	hartrees
Energy at 0K	-556.237244
Energy at 298.15K	-556.247832
HF Energy	-556.237244
Nuclear repulsion energy	242.756066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3035	23.40
2	A'	3053	3018	24.06
3	A'	3041	3006	44.08
4	A'	2976	2942	26.07
5	A'	2966	2932	42.07
6	A'	2624	2594	13.20
7	A'	1469	1452	10.92
8	A'	1454	1438	11.90
9	A'	1439	1423	0.49
10	A'	1382	1367	1.49
11	A'	1352	1336	13.78
12	A'	1217	1203	1.37
13	A'	1153	1140	45.63
14	A'	1023	1011	1.69
15	A'	915	905	0.42
16	A'	853	843	3.90
17	A'	804	795	1.85
18	A'	569	562	6.06
19	A'	381	377	1.34
20	A'	356	352	0.34
21	A'	287	284	0.33
22	A'	273	270	0.72
23	A"	3068	3033	22.64
24	A"	3064	3029	6.16
25	A"	3037	3002	0.58
26	A"	2962	2928	23.94
27	A"	1457	1440	10.89
28	A"	1435	1419	0.15
29	A"	1427	1411	0.00
30	A"	1352	1336	14.90
31	A"	1206	1192	4.21
32	A"	1014	1002	0.17
33	A"	934	924	0.02
34	A"	908	898	0.08
35	A"	388	384	0.57
36	A"	293	290	3.40
37	A"	274	271	0.00
38	A"	248	245	8.37
39	A"	213	210	6.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-0.011	0.000
S2	-1.514	0.097	0.000
C3	0.839	1.450	0.000
C4	0.839	-0.738	1.266
C5	0.839	-0.738	-1.266
H6	-1.741	-1.243	0.000
H7	1.943	1.474	0.000
H8	0.486	1.990	-0.894
H9	0.486	1.990	0.894
H10	1.944	-0.761	1.289
H11	1.944	-0.761	-1.289
H12	0.482	-0.231	2.176
H13	0.481	-1.781	1.291
H14	0.482	-0.231	-2.176
H15	0.481	-1.781	-1.291

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8739	1.5390	1.5372	1.5372	2.4322	2.1728	2.1959	2.1959	2.1782	2.1782	2.1907	2.1947	2.1907	2.1947
S2	1.8739		2.7147	2.7995	2.7995	1.3592	3.7211	2.8960	2.8960	3.7893	3.7893	2.9710	3.0296	2.9710	3.0296
C3	1.5390	2.7147		2.5278	2.5278	3.7295	1.1040	1.1026	1.1026	2.7879	2.7879	2.7730	3.4983	2.7730	3.4983
C4	1.5372	2.7995	2.5278		2.5313	2.9174	2.7769	3.4975	2.7757	1.1057	2.7835	1.1015	1.1032	3.4971	2.7848
C5	1.5372	2.7995	2.5278	2.5313		2.9174	2.7769	2.7757	3.4975	2.7835	1.1057	3.4971	2.7848	1.1015	1.1032
H6	2.4322	1.3592	3.7295	2.9174	2.9174		4.5769	4.0267	4.0267	3.9334	3.9334	3.2708	2.6257	3.2708	2.6257
H7	2.1728	3.7211	1.1040	2.7769	2.7769	4.5769		1.7855	1.7855	2.5797	2.5797	3.1266	3.7943	3.1266	3.7943
H8	2.1959	2.8960	1.1026	3.4975	2.7757	4.0267	1.7855		1.7887	3.8028	3.1385	3.7896	4.3590	2.5645	3.7922
H9	2.1959	2.8960	1.1026	2.7757	3.4975	4.0267	1.7855	1.7887		3.1385	3.8028	2.5645	3.7922	3.7896	4.3590
H10	2.1782	3.7893	2.7879	1.1057	2.7835	3.9334	2.5797	3.8028	3.1385		2.5777	1.7908	1.7834	3.7980	3.1366
H11	2.1782	3.7893	2.7879	2.7835	1.1057	3.9334	2.5797	3.1385	3.8028	2.5777		3.7980	3.1366	1.7908	1.7834
H12	2.1907	2.9710	2.7730	1.1015	3.4971	3.2708	3.1266	3.7896	2.5645	1.7908	3.7980		1.7848	4.3520	3.7981
H13	2.1947	3.0296	3.4983	1.1032	2.7848	2.6257	3.7943	4.3590	3.7922	1.7834	3.1366	1.7848		3.7981	2.5828
H14	2.1907	2.9710	2.7730	3.4971	1.1015	3.2708	3.1266	2.5645	3.7896	3.7980	1.7908	4.3520	3.7981		1.7848
H15	2.1947	3.0296	3.4983	2.7848	1.1032	2.6257	3.7943	3.7922	4.3590	3.1366	1.7834	3.7981	2.5828	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.271	C1	C3	H7	109.485
C1	C3	H8	111.389	C1	C3	H9	111.389
C1	C4	H10	109.935	C1	C4	H12	111.166
C1	C4	H13	111.381	C1	C5	H11	109.935
C1	C5	H14	111.166	C1	C5	H15	111.381
S2	C1	C3	104.966	S2	C1	C4	109.920
S2	C1	C5	109.920	C3	C1	C4	110.518
C3	C1	C5	110.518	C4	C1	C5	110.844
H7	C3	H8	108.023	H7	C3	H9	108.023
H8	C3	H9	108.413	H10	C4	H12	108.455
H10	C4	H13	107.681	H11	C5	H14	108.455
H11	C5	H15	107.681	H12	C4	H13	108.104
H14	C5	H15	108.104

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: PBEPBE/6-31+G**

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	0.138
2	S	-0.040
3	C	-0.568
4	C	-0.607
5	C	-0.607
6	H	0.067
7	H	0.179
8	H	0.186
9	H	0.186
10	H	0.171
11	H	0.171
12	H	0.188
13	H	0.173
14	H	0.188
15	H	0.173

	x	y	z	Total
	1.656	-0.801	0.000	1.840
CHELPG
AIM
ESP

	x	y	z
x	11.813	0.070	0.000
y	0.070	10.223	0.000
z	0.000	0.000	10.275

<r²>	167.618
(<r²>)^1/2	12.947

All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)