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	hartrees
Energy at 0K	-556.565771
Energy at 298.15K	-556.576535
HF Energy	-556.565771
Nuclear repulsion energy	245.357565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3010	23.63
2	A'	3155	2995	22.82
3	A'	3143	2984	45.10
4	A'	3077	2921	20.42
5	A'	3068	2912	34.08
6	A'	2735	2596	22.60
7	A'	1539	1461	8.33
8	A'	1526	1448	9.31
9	A'	1512	1435	0.62
10	A'	1449	1375	1.25
11	A'	1422	1350	11.36
12	A'	1280	1215	0.28
13	A'	1212	1151	43.37
14	A'	1070	1015	2.40
15	A'	955	907	0.74
16	A'	896	851	5.32
17	A'	845	802	1.42
18	A'	597	567	5.85
19	A'	376	357	1.35
20	A'	358	340	0.26
21	A'	291	277	0.26
22	A'	276	262	0.92
23	A"	3170	3009	20.81
24	A"	3165	3005	8.80
25	A"	3139	2980	0.77
26	A"	3065	2909	18.04
27	A"	1529	1451	7.88
28	A"	1508	1432	0.57
29	A"	1501	1425	0.00
30	A"	1422	1350	10.27
31	A"	1267	1203	3.65
32	A"	1058	1004	0.12
33	A"	973	924	0.01
34	A"	949	901	0.45
35	A"	389	369	1.30
36	A"	312	296	13.68
37	A"	279	265	0.28
38	A"	274	260	5.28
39	A"	227	216	2.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	-0.010	0.000
S2	-1.495	0.094	0.000
C3	0.829	1.438	0.000
C4	0.829	-0.730	1.254
C5	0.829	-0.730	-1.254
H6	-1.720	-1.232	0.000
H7	1.923	1.459	0.000
H8	0.479	1.972	-0.887
H9	0.479	1.972	0.887
H10	1.924	-0.754	1.274
H11	1.924	-0.754	-1.274
H12	0.477	-0.225	2.156
H13	0.472	-1.763	1.280
H14	0.477	-0.225	-2.156
H15	0.472	-1.763	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8449	1.5260	1.5242	1.5242	2.4012	2.1547	2.1754	2.1754	2.1599	2.1599	2.1702	2.1741	2.1702	2.1741
S2	1.8449		2.6848	2.7664	2.7664	1.3450	3.6806	2.8654	2.8654	3.7462	3.7462	2.9390	2.9926	2.9390	2.9926
C3	1.5260	2.6848		2.5042	2.5042	3.6914	1.0940	1.0927	1.0927	2.7618	2.7618	2.7450	3.4657	2.7450	3.4657
C4	1.5242	2.7664	2.5042		2.5082	2.8850	2.7497	3.4648	2.7491	1.0955	2.7554	1.0916	1.0935	3.4649	2.7599
C5	1.5242	2.7664	2.5042	2.5082		2.8850	2.7497	2.7491	3.4648	2.7554	1.0955	3.4649	2.7599	1.0916	1.0935
H6	2.4012	1.3450	3.6914	2.8850	2.8850		4.5293	3.9861	3.9861	3.8900	3.8900	3.2386	2.5933	3.2386	2.5933
H7	2.1547	3.6806	1.0940	2.7497	2.7497	4.5293		1.7703	1.7703	2.5540	2.5540	3.0941	3.7585	3.0941	3.7585
H8	2.1754	2.8654	1.0927	3.4648	2.7491	3.9861	1.7703		1.7731	3.7670	3.1099	3.7525	4.3180	2.5372	3.7557
H9	2.1754	2.8654	1.0927	2.7491	3.4648	3.9861	1.7703	1.7731		3.1099	3.7670	2.5372	3.7557	3.7525	4.3180
H10	2.1599	3.7462	2.7618	1.0955	2.7554	3.8900	2.5540	3.7670	3.1099		2.5486	1.7751	1.7681	3.7601	3.1066
H11	2.1599	3.7462	2.7618	2.7554	1.0955	3.8900	2.5540	3.1099	3.7670	2.5486		3.7601	3.1066	1.7751	1.7681
H12	2.1702	2.9390	2.7450	1.0916	3.4649	3.2386	3.0941	3.7525	2.5372	1.7751	3.7601		1.7698	4.3113	3.7643
H13	2.1741	2.9926	3.4657	1.0935	2.7599	2.5933	3.7585	4.3180	3.7557	1.7681	3.1066	1.7698		3.7643	2.5602
H14	2.1702	2.9390	2.7450	3.4649	1.0916	3.2386	3.0941	2.5372	3.7525	3.7601	1.7751	4.3113	3.7643		1.7698
H15	2.1741	2.9926	3.4657	2.7599	1.0935	2.5933	3.7585	3.7557	4.3180	3.1066	1.7681	3.7643	2.5602	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.397	C1	C3	H7	109.543
C1	C3	H8	111.264	C1	C3	H9	111.264
C1	C4	H10	109.994	C1	C4	H12	111.048
C1	C4	H13	111.248	C1	C5	H11	109.994
C1	C5	H14	111.048	C1	C5	H15	111.248
S2	C1	C3	105.191	S2	C1	C4	110.026
S2	C1	C5	110.026	C3	C1	C4	110.366
C3	C1	C5	110.366	C4	C1	C5	110.729
H7	C3	H8	108.108	H7	C3	H9	108.108
H8	C3	H9	108.447	H10	C4	H12	108.506
H10	C4	H13	107.752	H11	C5	H14	108.506
H11	C5	H15	107.752	H12	C4	H13	108.185
H14	C5	H15	108.185

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

using model chemistry: B1B95/6-31G*

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	-0.145
2	S	-0.082
3	C	-0.486
4	C	-0.462
5	C	-0.462
6	H	0.096
7	H	0.169
8	H	0.180
9	H	0.180
10	H	0.162
11	H	0.162
12	H	0.181
13	H	0.162
14	H	0.181
15	H	0.162

	x	y	z	Total
	1.624	-0.847	0.000	1.831
CHELPG
AIM
ESP

	x	y	z
x	9.842	0.121	0.000
y	0.121	8.445	0.000
z	0.000	0.000	7.810

<r²>	163.787
(<r²>)^1/2	12.798

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

using model chemistry: B1B95/6-31G*

States and conformations

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