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	hartrees
Energy at 0K	-554.812567
Energy at 298.15K	-554.823112
HF Energy	-554.812567
Nuclear repulsion energy	247.280201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3052	12.61
2	A'	3037	3037	12.73
3	A'	3025	3025	28.73
4	A'	2957	2957	15.65
5	A'	2948	2948	27.97
6	A'	2616	2616	1.95
7	A'	1431	1431	12.05
8	A'	1417	1417	14.19
9	A'	1399	1399	0.78
10	A'	1348	1348	4.30
11	A'	1321	1321	25.34
12	A'	1229	1229	0.21
13	A'	1150	1150	38.39
14	A'	1010	1010	2.04
15	A'	919	919	0.36
16	A'	854	854	1.97
17	A'	826	826	1.15
18	A'	596	596	2.68
19	A'	369	369	0.74
20	A'	354	354	0.20
21	A'	285	285	0.27
22	A'	268	268	0.47
23	A"	3051	3051	9.13
24	A"	3045	3045	5.73
25	A"	3022	3022	0.15
26	A"	2944	2944	13.99
27	A"	1420	1420	12.28
28	A"	1395	1395	0.21
29	A"	1385	1385	0.00
30	A"	1321	1321	28.95
31	A"	1218	1218	1.00
32	A"	1005	1005	0.73
33	A"	916	916	0.03
34	A"	910	910	0.27
35	A"	381	381	0.34
36	A"	295	295	2.63
37	A"	270	270	0.07
38	A"	236	236	3.61
39	A"	195	195	7.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.344	-0.013	0.000
S2	-1.477	0.100	0.000
C3	0.819	1.420	0.000
C4	0.819	-0.725	1.240
C5	0.819	-0.725	-1.240
H6	-1.705	-1.235	0.000
H7	1.920	1.441	0.000
H8	0.466	1.957	-0.892
H9	0.466	1.957	0.892
H10	1.921	-0.752	1.260
H11	1.921	-0.752	-1.260
H12	0.465	-0.216	2.147
H13	0.455	-1.763	1.266
H14	0.465	-0.216	-2.147
H15	0.455	-1.763	-1.266

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8249	1.5092	1.5067	1.5067	2.3864	2.1438	2.1654	2.1654	2.1495	2.1495	2.1596	2.1623	2.1596	2.1623
S2	1.8249		2.6484	2.7368	2.7368	1.3547	3.6520	2.8315	2.8315	3.7230	3.7230	2.9119	2.9671	2.9119	2.9671
C3	1.5092	2.6484		2.4773	2.4773	3.6635	1.1008	1.0997	1.0997	2.7421	2.7421	2.7218	3.4440	2.7218	3.4440
C4	1.5067	2.7368	2.4773		2.4801	2.8583	2.7279	3.4441	2.7269	1.1026	2.7321	1.0984	1.0999	3.4430	2.7363
C5	1.5067	2.7368	2.4773	2.4801		2.8583	2.7279	2.7269	3.4441	2.7321	1.1026	3.4430	2.7363	1.0984	1.0999
H6	2.3864	1.3547	3.6635	2.8583	2.8583		4.5060	3.9620	3.9620	3.8692	3.8692	3.2182	2.5585	3.2182	2.5585
H7	2.1438	3.6520	1.1008	2.7279	2.7279	4.5060		1.7821	1.7821	2.5295	2.5295	3.0773	3.7431	3.0773	3.7431
H8	2.1654	2.8315	1.0997	3.4441	2.7269	3.9620	1.7821		1.7846	3.7533	3.0969	3.7355	4.2998	2.5085	3.7378
H9	2.1654	2.8315	1.0997	2.7269	3.4441	3.9620	1.7821	1.7846		3.0969	3.7533	2.5085	3.7378	3.7355	4.2998
H10	2.1495	3.7230	2.7421	1.1026	2.7321	3.8692	2.5295	3.7533	3.0969		2.5195	1.7874	1.7805	3.7432	3.0899
H11	2.1495	3.7230	2.7421	2.7321	1.1026	3.8692	2.5295	3.0969	3.7533	2.5195		3.7432	3.0899	1.7874	1.7805
H12	2.1596	2.9119	2.7218	1.0984	3.4430	3.2182	3.0773	3.7355	2.5085	1.7874	3.7432		1.7801	4.2933	3.7465
H13	2.1623	2.9671	3.4440	1.0999	2.7363	2.5585	3.7431	4.2998	3.7378	1.7805	3.0899	1.7801		3.7465	2.5313
H14	2.1596	2.9119	2.7218	3.4430	1.0984	3.2182	3.0773	2.5085	3.7355	3.7432	1.7874	4.2933	3.7465		1.7801
H15	2.1623	2.9671	3.4440	2.7363	1.0999	2.5585	3.7431	3.7378	4.2998	3.0899	1.7805	3.7465	2.5313	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.151	C1	C3	H7	109.456
C1	C3	H8	111.239	C1	C3	H9	111.239
C1	C4	H10	109.959	C1	C4	H12	111.021
C1	C4	H13	111.146	C1	C5	H11	109.959
C1	C5	H14	111.021	C1	C5	H15	111.146
S2	C1	C3	104.795	S2	C1	C4	110.100
S2	C1	C5	110.100	C3	C1	C4	110.457
C3	C1	C5	110.457	C4	C1	C5	110.776
H7	C3	H8	108.167	H7	C3	H9	108.167
H8	C3	H9	108.473	H10	C4	H12	108.599
H10	C4	H13	107.874	H11	C5	H14	108.599
H11	C5	H15	107.874	H12	C4	H13	108.143
H14	C5	H15	108.143

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

using model chemistry: LSDA/6-311+G(3df,2p)

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	-0.696
2	S	-0.198
3	C	-0.291
4	C	-0.315
5	C	-0.315
6	H	0.153
7	H	0.191
8	H	0.189
9	H	0.189
10	H	0.187
11	H	0.187
12	H	0.181
13	H	0.177
14	H	0.181
15	H	0.177

	x	y	z	Total
	1.564	-0.677	0.000	1.704
CHELPG
AIM
ESP

	x	y	z
x	12.231	0.078	0.000
y	0.078	10.792	0.000
z	0.000	0.000	10.845

<r²>	161.927
(<r²>)^1/2	12.725

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

using model chemistry: LSDA/6-311+G(3df,2p)

States and conformations

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