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	hartrees
Energy at 0K	-556.712359
Energy at 298.15K	-556.723046
HF Energy	-556.712359
Nuclear repulsion energy	243.921844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2999	35.84
2	A'	3095	2981	39.28
3	A'	3084	2970	58.62
4	A'	3030	2918	32.44
5	A'	3019	2908	47.68
6	A'	2631	2534	17.15
7	A'	1541	1484	7.66
8	A'	1526	1470	10.49
9	A'	1513	1457	0.44
10	A'	1445	1392	0.31
11	A'	1415	1363	8.56
12	A'	1260	1214	0.56
13	A'	1200	1156	45.69
14	A'	1066	1027	2.38
15	A'	942	907	0.56
16	A'	877	844	4.82
17	A'	817	787	2.16
18	A'	575	554	7.08
19	A'	372	359	1.37
20	A'	352	339	0.30
21	A'	290	279	0.13
22	A'	272	262	0.96
23	A"	3112	2997	40.71
24	A"	3106	2992	6.96
25	A"	3078	2965	1.66
26	A"	3015	2904	23.33
27	A"	1529	1472	8.57
28	A"	1509	1453	0.34
29	A"	1501	1446	0.03
30	A"	1416	1364	7.07
31	A"	1248	1202	3.71
32	A"	1053	1015	0.18
33	A"	970	934	0.01
34	A"	935	900	0.13
35	A"	382	368	0.67
36	A"	296	285	6.45
37	A"	276	266	0.00
38	A"	260	250	9.03
39	A"	220	211	5.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-0.011	0.000
S2	-1.506	0.094	0.000
C3	0.835	1.447	0.000
C4	0.835	-0.734	1.263
C5	0.835	-0.734	-1.263
H6	-1.732	-1.238	0.000
H7	1.930	1.473	0.000
H8	0.483	1.980	-0.887
H9	0.483	1.980	0.887
H10	1.931	-0.760	1.287
H11	1.931	-0.760	-1.287
H12	0.480	-0.228	2.163
H13	0.476	-1.767	1.289
H14	0.480	-0.228	-2.163
H15	0.476	-1.767	-1.289

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8647	1.5342	1.5322	1.5322	2.4218	2.1631	2.1833	2.1833	2.1682	2.1682	2.1774	2.1824	2.1774	2.1824
S2	1.8647		2.7039	2.7860	2.7860	1.3516	3.7023	2.8810	2.8810	3.7686	3.7686	2.9543	3.0096	2.9543	3.0096
C3	1.5342	2.7039		2.5200	2.5200	3.7148	1.0950	1.0933	1.0933	2.7800	2.7800	2.7583	3.4816	2.7583	3.4816
C4	1.5322	2.7860	2.5200		2.5255	2.9049	2.7683	3.4804	2.7629	1.0967	2.7758	1.0921	1.0941	3.4811	2.7766
C5	1.5322	2.7860	2.5200	2.5255		2.9049	2.7683	2.7629	3.4804	2.7758	1.0967	3.4811	2.7766	1.0921	1.0941
H6	2.4218	1.3516	3.7148	2.9049	2.9049		4.5563	4.0065	4.0065	3.9121	3.9121	3.2548	2.6112	3.2548	2.6112
H7	2.1631	3.7023	1.0950	2.7683	2.7683	4.5563		1.7714	1.7714	2.5774	2.5774	3.1099	3.7781	3.1099	3.7781
H8	2.1833	2.8810	1.0933	3.4804	2.7629	4.0065	1.7714		1.7737	3.7861	3.1253	3.7652	4.3337	2.5503	3.7692
H9	2.1833	2.8810	1.0933	2.7629	3.4804	4.0065	1.7714	1.7737		3.1253	3.7861	2.5503	3.7692	3.7652	4.3337
H10	2.1682	3.7686	2.7800	1.0967	2.7758	3.9121	2.5774	3.7861	3.1253		2.5747	1.7763	1.7696	3.7806	3.1258
H11	2.1682	3.7686	2.7800	2.7758	1.0967	3.9121	2.5774	3.1253	3.7861	2.5747		3.7806	3.1258	1.7763	1.7696
H12	2.1774	2.9543	2.7583	1.0921	3.4811	3.2548	3.1099	3.7652	2.5503	1.7763	3.7806		1.7702	4.3260	3.7801
H13	2.1824	3.0096	3.4816	1.0941	2.7766	2.6112	3.7781	4.3337	3.7692	1.7696	3.1258	1.7702		3.7801	2.5787
H14	2.1774	2.9543	2.7583	3.4811	1.0921	3.2548	3.1099	2.5503	3.7652	3.7806	1.7763	4.3260	3.7801		1.7702
H15	2.1824	3.0096	3.4816	2.7766	1.0941	2.6112	3.7781	3.7692	4.3337	3.1258	1.7696	3.7801	2.5787	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.394	C1	C3	H7	109.579
C1	C3	H8	111.278	C1	C3	H9	111.278
C1	C4	H10	110.023	C1	C4	H12	111.023
C1	C4	H13	111.304	C1	C5	H11	110.023
C1	C5	H14	111.023	C1	C5	H15	111.304
S2	C1	C3	104.992	S2	C1	C4	109.813
S2	C1	C5	109.813	C3	C1	C4	110.529
C3	C1	C5	110.529	C4	C1	C5	110.998
H7	C3	H8	108.091	H7	C3	H9	108.091
H8	C3	H9	108.415	H10	C4	H12	108.492
H10	C4	H13	107.752	H11	C5	H14	108.492
H11	C5	H15	107.752	H12	C4	H13	108.136
H14	C5	H15	108.136

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

using model chemistry: TPSSh/6-311G*

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	-0.282
2	S	-0.117
3	C	-0.591
4	C	-0.552
5	C	-0.552
6	H	0.143
7	H	0.212
8	H	0.227
9	H	0.227
10	H	0.203
11	H	0.203
12	H	0.231
13	H	0.208
14	H	0.231
15	H	0.208

	x	y	z	Total
	1.715	-0.848	0.000	1.913
CHELPG
AIM
ESP

	x	y	z
x	10.973	0.038	0.000
y	0.038	9.306	0.000
z	0.000	0.000	8.640

<r²>	166.083
(<r²>)^1/2	12.887

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

using model chemistry: TPSSh/6-311G*

States and conformations

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