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	hartrees
Energy at 0K	-556.543112
Energy at 298.15K	-556.553754
HF Energy	-556.543112
Nuclear repulsion energy	242.950093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3023	31.82
2	A'	3065	3005	32.91
3	A'	3052	2992	53.57
4	A'	2993	2935	28.58
5	A'	2981	2923	45.20
6	A'	2625	2574	31.26
7	A'	1516	1486	5.60
8	A'	1502	1472	7.07
9	A'	1488	1458	0.45
10	A'	1428	1400	0.23
11	A'	1397	1369	6.83
12	A'	1243	1219	1.52
13	A'	1182	1159	45.99
14	A'	1052	1032	1.65
15	A'	931	913	0.79
16	A'	869	852	3.72
17	A'	805	790	2.18
18	A'	564	553	6.85
19	A'	390	382	0.99
20	A'	361	354	0.82
21	A'	294	288	0.24
22	A'	278	273	0.82
23	A"	3082	3022	37.14
24	A"	3077	3016	5.32
25	A"	3046	2986	1.36
26	A"	2976	2918	23.05
27	A"	1504	1475	6.19
28	A"	1484	1455	0.40
29	A"	1477	1448	0.00
30	A"	1398	1370	5.29
31	A"	1230	1206	5.53
32	A"	1041	1021	0.03
33	A"	963	944	0.01
34	A"	923	905	0.19
35	A"	396	389	0.49
36	A"	297	291	2.98
37	A"	281	275	0.01
38	A"	251	246	7.56
39	A"	205	201	10.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.357	-0.008	0.000
S2	-1.516	0.090	0.000
C3	0.840	1.453	0.000
C4	0.840	-0.734	1.265
C5	0.840	-0.734	-1.265
H6	-1.729	-1.247	0.000
H7	1.940	1.474	0.000
H8	0.487	1.989	-0.892
H9	0.487	1.989	0.892
H10	1.942	-0.758	1.286
H11	1.942	-0.758	-1.286
H12	0.484	-0.227	2.171
H13	0.481	-1.774	1.287
H14	0.484	-0.227	-2.171
H15	0.481	-1.774	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8754	1.5383	1.5363	1.5363	2.4268	2.1682	2.1911	2.1911	2.1740	2.1740	2.1859	2.1890	2.1859	2.1890
S2	1.8754		2.7211	2.7977	2.7977	1.3547	3.7225	2.9005	2.9005	3.7849	3.7849	2.9685	3.0196	2.9685	3.0196
C3	1.5383	2.7211		2.5266	2.5266	3.7270	1.1007	1.0992	1.0992	2.7847	2.7847	2.7684	3.4926	2.7684	3.4926
C4	1.5363	2.7977	2.5266		2.5294	2.9087	2.7725	3.4921	2.7714	1.1025	2.7784	1.0980	1.1000	3.4913	2.7789
C5	1.5363	2.7977	2.5266	2.5294		2.9087	2.7725	2.7714	3.4921	2.7784	1.1025	3.4913	2.7789	1.0980	1.1000
H6	2.4268	1.3547	3.7270	2.9087	2.9087		4.5682	4.0228	4.0228	3.9201	3.9201	3.2635	2.6109	3.2635	2.6109
H7	2.1682	3.7225	1.1007	2.7725	2.7725	4.5682		1.7815	1.7815	2.5754	2.5754	3.1192	3.7861	3.1192	3.7861
H8	2.1911	2.9005	1.0992	3.4921	2.7714	4.0228	1.7815		1.7847	3.7954	3.1331	3.7813	4.3487	2.5589	3.7837
H9	2.1911	2.9005	1.0992	2.7714	3.4921	4.0228	1.7815	1.7847		3.1331	3.7954	2.5589	3.7837	3.7813	4.3487
H10	2.1740	3.7849	2.7847	1.1025	2.7784	3.9201	2.5754	3.7954	3.1331		2.5713	1.7865	1.7796	3.7891	3.1284
H11	2.1740	3.7849	2.7847	2.7784	1.1025	3.9201	2.5754	3.1331	3.7954	2.5713		3.7891	3.1284	1.7865	1.7796
H12	2.1859	2.9685	2.7684	1.0980	3.4913	3.2635	3.1192	3.7813	2.5589	1.7865	3.7891		1.7814	4.3424	3.7885
H13	2.1890	3.0196	3.4926	1.1000	2.7789	2.6109	3.7861	4.3487	3.7837	1.7796	3.1284	1.7814		3.7885	2.5745
H14	2.1859	2.9685	2.7684	3.4913	1.0980	3.2635	3.1192	2.5589	3.7813	3.7891	1.7865	4.3424	3.7885		1.7814
H15	2.1890	3.0196	3.4926	2.7789	1.1000	2.6109	3.7861	3.7837	4.3487	3.1284	1.7796	3.7885	2.5745	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.062	C1	C3	H7	109.364
C1	C3	H8	111.260	C1	C3	H9	111.260
C1	C4	H10	109.851	C1	C4	H12	111.063
C1	C4	H13	111.184	C1	C5	H11	109.851
C1	C5	H14	111.063	C1	C5	H15	111.184
S2	C1	C3	105.282	S2	C1	C4	109.776
S2	C1	C5	109.776	C3	C1	C4	110.523
C3	C1	C5	110.523	C4	C1	C5	110.817
H7	C3	H8	108.150	H7	C3	H9	108.150
H8	C3	H9	108.554	H10	C4	H12	108.559
H10	C4	H13	107.802	H11	C5	H14	108.559
H11	C5	H15	107.802	H12	C4	H13	108.281
H14	C5	H15	108.281

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

using model chemistry: B97D3/6-31G*

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	-0.072
2	S	-0.099
3	C	-0.456
4	C	-0.435
5	C	-0.435
6	H	0.088
7	H	0.154
8	H	0.165
9	H	0.165
10	H	0.148
11	H	0.148
12	H	0.167
13	H	0.148
14	H	0.167
15	H	0.148

	x	y	z	Total
	1.653	-0.819	0.000	1.845
CHELPG
AIM
ESP

	x	y	z
x	10.194	0.114	0.000
y	0.114	8.663	0.000
z	0.000	0.000	8.011

<r²>	166.671
(<r²>)^1/2	12.910

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

using model chemistry: B97D3/6-31G*

States and conformations

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