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	hartrees
Energy at 0K	-556.327409
Energy at 298.15K	-556.338171
HF Energy	-556.327409
Nuclear repulsion energy	244.591452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3030	23.37
2	A'	3133	3013	27.98
3	A'	3124	3004	36.47
4	A'	3051	2933	23.60
5	A'	3042	2925	33.20
6	A'	2703	2599	4.45
7	A'	1488	1431	7.25
8	A'	1473	1417	9.99
9	A'	1458	1402	0.11
10	A'	1407	1353	1.73
11	A'	1379	1326	14.22
12	A'	1261	1213	0.44
13	A'	1187	1141	43.44
14	A'	1047	1007	1.51
15	A'	944	908	0.36
16	A'	871	837	2.45
17	A'	841	809	1.34
18	A'	600	577	4.68
19	A'	394	379	0.83
20	A'	368	354	0.35
21	A'	296	284	0.37
22	A'	281	270	0.48
23	A"	3149	3028	20.73
24	A"	3144	3023	6.28
25	A"	3119	2999	0.72
26	A"	3038	2922	17.68
27	A"	1475	1419	8.44
28	A"	1454	1398	0.11
29	A"	1445	1389	0.00
30	A"	1379	1326	16.11
31	A"	1250	1202	2.20
32	A"	1039	999	0.33
33	A"	953	916	0.01
34	A"	937	901	0.18
35	A"	400	385	0.32
36	A"	301	289	1.85
37	A"	278	267	0.16
38	A"	244	235	7.38
39	A"	203	195	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.354	-0.010	0.000
S2	-1.499	0.094	0.000
C3	0.831	1.441	0.000
C4	0.831	-0.731	1.256
C5	0.831	-0.731	-1.256
H6	-1.737	-1.240	0.000
H7	1.931	1.466	0.000
H8	0.478	1.977	-0.891
H9	0.478	1.977	0.891
H10	1.932	-0.757	1.279
H11	1.932	-0.757	-1.279
H12	0.476	-0.224	2.161
H13	0.470	-1.768	1.281
H14	0.476	-0.224	-2.161
H15	0.470	-1.768	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8559	1.5276	1.5255	1.5255	2.4254	2.1598	2.1810	2.1810	2.1646	2.1646	2.1755	2.1785	2.1755	2.1785
S2	1.8559		2.6922	2.7734	2.7734	1.3552	3.6942	2.8722	2.8722	3.7595	3.7595	2.9452	2.9979	2.9452	2.9979
C3	1.5276	2.6922		2.5093	2.5093	3.7128	1.0994	1.0980	1.0980	2.7709	2.7709	2.7514	3.4741	2.7514	3.4741
C4	1.5255	2.7734	2.5093		2.5127	2.9038	2.7592	3.4741	2.7555	1.1010	2.7642	1.0969	1.0984	3.4735	2.7646
C5	1.5255	2.7734	2.5093	2.5127		2.9038	2.7592	2.7555	3.4741	2.7642	1.1010	3.4735	2.7646	1.0969	1.0984
H6	2.4254	1.3552	3.7128	2.9038	2.9038		4.5576	4.0061	4.0061	3.9150	3.9150	3.2557	2.6056	3.2557	2.6056
H7	2.1598	3.6942	1.0994	2.7592	2.7592	4.5576		1.7790	1.7790	2.5645	2.5645	3.1054	3.7725	3.1054	3.7725
H8	2.1810	2.8722	1.0980	3.4741	2.7555	4.0061	1.7790		1.7814	3.7811	3.1207	3.7630	4.3292	2.5415	3.7654
H9	2.1810	2.8722	1.0980	2.7555	3.4741	4.0061	1.7790	1.7814		3.1207	3.7811	2.5415	3.7654	3.7630	4.3292
H10	2.1646	3.7595	2.7709	1.1010	2.7642	3.9150	2.5645	3.7811	3.1207		2.5584	1.7840	1.7774	3.7739	3.1166
H11	2.1646	3.7595	2.7709	2.7642	1.1010	3.9150	2.5645	3.1207	3.7811	2.5584		3.7739	3.1166	1.7840	1.7774
H12	2.1755	2.9452	2.7514	1.0969	3.4735	3.2557	3.1054	3.7630	2.5415	1.7840	3.7739		1.7777	4.3230	3.7729
H13	2.1785	2.9979	3.4741	1.0984	2.7646	2.6056	3.7725	4.3292	3.7654	1.7774	3.1166	1.7777		3.7729	2.5618
H14	2.1755	2.9452	2.7514	3.4735	1.0969	3.2557	3.1054	2.5415	3.7630	3.7739	1.7840	4.3230	3.7729		1.7777
H15	2.1785	2.9979	3.4741	2.7646	1.0984	2.6056	3.7725	3.7654	4.3292	3.1166	1.7774	3.7729	2.5618	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.873	C1	C3	H7	109.526
C1	C3	H8	111.279	C1	C3	H9	111.279
C1	C4	H10	109.954	C1	C4	H12	111.062
C1	C4	H13	111.211	C1	C5	H11	109.954
C1	C5	H14	111.062	C1	C5	H15	111.211
S2	C1	C3	105.030	S2	C1	C4	109.829
S2	C1	C5	109.829	C3	C1	C4	110.553
C3	C1	C5	110.553	C4	C1	C5	110.889
H7	C3	H8	108.113	H7	C3	H9	108.113
H8	C3	H9	108.423	H10	C4	H12	108.527
H10	C4	H13	107.830	H11	C5	H14	108.527
H11	C5	H15	107.830	H12	C4	H13	108.153
H14	C5	H15	108.153

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

using model chemistry: PBE1PBE/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	-2.290
2	S	0.035
3	C	1.003
4	C	1.094
5	C	1.094
6	H	0.114
7	H	-0.089
8	H	-0.131
9	H	-0.131
10	H	-0.069
11	H	-0.069
12	H	-0.101
13	H	-0.180
14	H	-0.101
15	H	-0.180

	x	y	z	Total
	1.626	-0.715	0.000	1.777
CHELPG
AIM
ESP

	x	y	z
x	11.982	0.092	0.000
y	0.092	10.505	0.000
z	0.000	0.000	10.473

<r²>	165.121
(<r²>)^1/2	12.850

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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