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	hartrees
Energy at 0K	-556.230274
Energy at 298.15K	-556.240860
HF Energy	-556.230274
Nuclear repulsion energy	242.878623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3035	22.09
2	A'	3060	3018	22.04
3	A'	3048	3007	40.91
4	A'	2982	2942	19.92
5	A'	2972	2932	33.75
6	A'	2625	2589	17.71
7	A'	1477	1457	6.43
8	A'	1462	1442	7.73
9	A'	1448	1428	0.57
10	A'	1388	1369	0.80
11	A'	1358	1340	10.37
12	A'	1224	1208	1.41
13	A'	1158	1142	47.31
14	A'	1027	1013	1.90
15	A'	917	905	0.70
16	A'	853	842	3.96
17	A'	806	795	1.51
18	A'	568	560	5.74
19	A'	378	373	0.99
20	A'	354	349	0.67
21	A'	287	283	0.25
22	A'	271	268	0.83
23	A"	3076	3034	21.92
24	A"	3072	3030	5.59
25	A"	3044	3002	0.78
26	A"	2968	2928	17.52
27	A"	1465	1445	6.63
28	A"	1444	1424	0.47
29	A"	1436	1416	0.00
30	A"	1359	1340	8.90
31	A"	1213	1196	5.61
32	A"	1018	1004	0.10
33	A"	936	924	0.02
34	A"	910	898	0.40
35	A"	386	381	0.59
36	A"	293	289	5.44
37	A"	274	270	0.00
38	A"	254	251	9.17
39	A"	214	212	6.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.357	-0.011	0.000
S2	-1.514	0.096	0.000
C3	0.838	1.450	0.000
C4	0.838	-0.737	1.265
C5	0.838	-0.737	-1.265
H6	-1.738	-1.244	0.000
H7	1.942	1.474	0.000
H8	0.486	1.989	-0.894
H9	0.486	1.989	0.894
H10	1.943	-0.763	1.288
H11	1.943	-0.763	-1.288
H12	0.482	-0.229	2.175
H13	0.479	-1.779	1.291
H14	0.482	-0.229	-2.175
H15	0.479	-1.779	-1.291

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8741	1.5379	1.5359	1.5359	2.4315	2.1716	2.1943	2.1943	2.1772	2.1772	2.1891	2.1926	2.1891	2.1926
S2	1.8741		2.7138	2.7979	2.7979	1.3592	3.7199	2.8944	2.8944	3.7879	3.7879	2.9699	3.0260	2.9699	3.0260
C3	1.5379	2.7138		2.5262	2.5262	3.7278	1.1035	1.1020	1.1020	2.7883	2.7883	2.7703	3.4958	2.7703	3.4958
C4	1.5359	2.7979	2.5262		2.5301	2.9151	2.7759	3.4951	2.7735	1.1051	2.7823	1.1008	1.1027	3.4951	2.7835
C5	1.5359	2.7979	2.5262	2.5301		2.9151	2.7759	2.7735	3.4951	2.7823	1.1051	3.4951	2.7835	1.1008	1.1027
H6	2.4315	1.3592	3.7278	2.9151	2.9151		4.5750	4.0245	4.0245	3.9300	3.9300	3.2697	2.6212	3.2697	2.6212
H7	2.1716	3.7199	1.1035	2.7759	2.7759	4.5750		1.7845	1.7845	2.5812	2.5812	3.1240	3.7931	3.1240	3.7931
H8	2.1943	2.8944	1.1020	3.4951	2.7735	4.0245	1.7845		1.7879	3.8023	3.1385	3.7862	4.3555	2.5612	3.7888
H9	2.1943	2.8944	1.1020	2.7735	3.4951	4.0245	1.7845	1.7879		3.1385	3.8023	2.5612	3.7888	3.7862	4.3555
H10	2.1772	3.7879	2.7883	1.1051	2.7823	3.9300	2.5812	3.8023	3.1385		2.5770	1.7897	1.7821	3.7962	3.1351
H11	2.1772	3.7879	2.7883	2.7823	1.1051	3.9300	2.5812	3.1385	3.8023	2.5770		3.7962	3.1351	1.7897	1.7821
H12	2.1891	2.9699	2.7703	1.1008	3.4951	3.2697	3.1240	3.7862	2.5612	1.7897	3.7962		1.7842	4.3492	3.7963
H13	2.1926	3.0260	3.4958	1.1027	2.7835	2.6212	3.7931	4.3555	3.7888	1.7821	3.1351	1.7842		3.7963	2.5817
H14	2.1891	2.9699	2.7703	3.4951	1.1008	3.2697	3.1240	2.5612	3.7862	3.7962	1.7897	4.3492	3.7963		1.7842
H15	2.1926	3.0260	3.4958	2.7835	1.1027	2.6212	3.7931	3.7888	4.3555	3.1351	1.7821	3.7963	2.5817	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.226	C1	C3	H7	109.497
C1	C3	H8	111.372	C1	C3	H9	111.372
C1	C4	H10	109.974	C1	C4	H12	111.176
C1	C4	H13	111.342	C1	C5	H11	109.974
C1	C5	H14	111.176	C1	C5	H15	111.342
S2	C1	C3	104.949	S2	C1	C4	109.871
S2	C1	C5	109.871	C3	C1	C4	110.541
C3	C1	C5	110.541	C4	C1	C5	110.906
H7	C3	H8	108.026	H7	C3	H9	108.026
H8	C3	H9	108.430	H10	C4	H12	108.446
H10	C4	H13	107.647	H11	C5	H14	108.446
H11	C5	H15	107.647	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: PBEPBE/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	-0.147
2	S	-0.062
3	C	-0.347
4	C	-0.326
5	C	-0.326
6	H	0.066
7	H	0.125
8	H	0.135
9	H	0.135
10	H	0.119
11	H	0.119
12	H	0.136
13	H	0.118
14	H	0.136
15	H	0.118

	x	y	z	Total
	1.643	-0.833	0.000	1.842
CHELPG
AIM
ESP

	x	y	z
x	10.331	0.112	0.000
y	0.112	8.842	0.000
z	0.000	0.000	8.192

<r²>	166.744
(<r²>)^1/2	12.913

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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