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	hartrees
Energy at 0K	-556.571039
Energy at 298.15K	-556.581634
HF Energy	-556.571039
Nuclear repulsion energy	242.564020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3052	28.95
2	A'	3061	3035	30.30
3	A'	3049	3023	47.28
4	A'	2981	2956	28.67
5	A'	2970	2945	44.12
6	A'	2618	2595	12.86
7	A'	1460	1448	4.40
8	A'	1444	1432	6.71
9	A'	1429	1417	0.17
10	A'	1383	1371	0.16
11	A'	1353	1341	5.20
12	A'	1223	1213	2.26
13	A'	1155	1146	42.70
14	A'	1027	1018	1.15
15	A'	919	911	0.29
16	A'	853	846	2.23
17	A'	804	797	2.05
18	A'	563	558	6.08
19	A'	390	386	0.81
20	A'	359	356	0.76
21	A'	290	288	0.26
22	A'	276	274	0.56
23	A"	3077	3050	31.80
24	A"	3071	3045	6.06
25	A"	3043	3017	1.31
26	A"	2965	2940	25.43
27	A"	1446	1434	5.47
28	A"	1425	1413	0.09
29	A"	1417	1404	0.01
30	A"	1354	1342	4.63
31	A"	1211	1201	6.62
32	A"	1019	1010	0.05
33	A"	938	930	0.01
34	A"	912	904	0.05
35	A"	395	392	0.52
36	A"	294	292	1.66
37	A"	275	272	0.02
38	A"	241	239	6.63
39	A"	187	186	8.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.360	-0.008	0.000
S2	-1.518	0.092	0.000
C3	0.841	1.452	0.000
C4	0.841	-0.734	1.265
C5	0.841	-0.734	-1.265
H6	-1.730	-1.253	0.000
H7	1.946	1.477	0.000
H8	0.485	1.991	-0.896
H9	0.485	1.991	0.896
H10	1.948	-0.758	1.290
H11	1.948	-0.758	-1.290
H12	0.481	-0.226	2.176
H13	0.480	-1.779	1.287
H14	0.481	-0.226	-2.176
H15	0.480	-1.779	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8812	1.5376	1.5355	1.5355	2.4327	2.1727	2.1947	2.1947	2.1786	2.1786	2.1898	2.1922	2.1898	2.1922
S2	1.8812		2.7231	2.8013	2.8013	1.3617	3.7311	2.9025	2.9025	3.7949	3.7949	2.9717	3.0252	2.9717	3.0252
C3	1.5376	2.7231		2.5261	2.5261	3.7319	1.1060	1.1044	1.1044	2.7884	2.7884	2.7713	3.4965	2.7713	3.4965
C4	1.5355	2.8013	2.5261		2.5297	2.9115	2.7768	3.4963	2.7732	1.1079	2.7842	1.1032	1.1049	3.4963	2.7809
C5	1.5355	2.8013	2.5261	2.5297		2.9115	2.7768	2.7732	3.4963	2.7842	1.1079	3.4963	2.7809	1.1032	1.1049
H6	2.4327	1.3617	3.7319	2.9115	2.9115		4.5789	4.0294	4.0294	3.9287	3.9287	3.2672	2.6113	3.2672	2.6113
H7	2.1727	3.7311	1.1060	2.7768	2.7768	4.5789		1.7895	1.7895	2.5801	2.5801	3.1274	3.7950	3.1274	3.7950
H8	2.1947	2.9025	1.1044	3.4963	2.7732	4.0294	1.7895		1.7921	3.8047	3.1390	3.7884	4.3565	2.5602	3.7901
H9	2.1947	2.9025	1.1044	2.7732	3.4963	4.0294	1.7895	1.7921		3.1390	3.8047	2.5602	3.7901	3.7884	4.3565
H10	2.1786	3.7949	2.7884	1.1079	2.7842	3.9287	2.5801	3.8047	3.1390		2.5790	1.7947	1.7874	3.8003	3.1360
H11	2.1786	3.7949	2.7884	2.7842	1.1079	3.9287	2.5801	3.1390	3.8047	2.5790		3.8003	3.1360	1.7947	1.7874
H12	2.1898	2.9717	2.7713	1.1032	3.4963	3.2672	3.1274	3.7884	2.5602	1.7947	3.8003		1.7886	4.3512	3.7949
H13	2.1922	3.0252	3.4965	1.1049	2.7809	2.6113	3.7950	4.3565	3.7901	1.7874	3.1360	1.7886		3.7949	2.5744
H14	2.1898	2.9717	2.7713	3.4963	1.1032	3.2672	3.1274	2.5602	3.7884	3.8003	1.7947	4.3512	3.7949		1.7886
H15	2.1922	3.0252	3.4965	2.7809	1.1049	2.6113	3.7950	3.7901	4.3565	3.1360	1.7874	3.7949	2.5744	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.881	C1	C3	H7	109.468
C1	C3	H8	111.288	C1	C3	H9	111.288
C1	C4	H10	109.952	C1	C4	H12	111.113
C1	C4	H13	111.197	C1	C5	H11	109.952
C1	C5	H14	111.113	C1	C5	H15	111.197
S2	C1	C3	105.152	S2	C1	C4	109.733
S2	C1	C5	109.733	C3	C1	C4	110.572
C3	C1	C5	110.572	C4	C1	C5	110.923
H7	C3	H8	108.115	H7	C3	H9	108.115
H8	C3	H9	108.459	H10	C4	H12	108.518
H10	C4	H13	107.756	H11	C5	H14	108.518
H11	C5	H15	107.756	H12	C4	H13	108.197
H14	C5	H15	108.197

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

using model chemistry: B97D3/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	-0.392
2	S	-0.094
3	C	0.074
4	C	0.091
5	C	0.091
6	H	0.069
7	H	0.019
8	H	0.024
9	H	0.024
10	H	0.014
11	H	0.014
12	H	0.023
13	H	0.010
14	H	0.023
15	H	0.010

	x	y	z	Total
	1.450	-0.709	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	10.634	0.189	0.000
y	0.189	9.319	0.000
z	0.000	0.000	8.497

<r²>	167.117
(<r²>)^1/2	12.927

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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