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	hartrees
Energy at 0K	-556.261050
Energy at 298.15K	-556.271874
HF Energy	-556.044656
Nuclear repulsion energy	244.273582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3008	26.21
2	A'	3153	2993	27.78
3	A'	3142	2983	42.32
4	A'	3080	2924	20.32
5	A'	3072	2916	31.51
6	A'	2722	2584	23.26
7	A'	1563	1483	7.19
8	A'	1549	1470	8.33
9	A'	1536	1458	0.40
10	A'	1475	1400	0.62
11	A'	1446	1373	8.34
12	A'	1290	1225	0.50
13	A'	1232	1170	42.08
14	A'	1087	1032	2.02
15	A'	966	917	1.01
16	A'	896	850	4.88
17	A'	843	800	1.76
18	A'	598	568	5.45
19	A'	398	377	1.11
20	A'	372	353	0.34
21	A'	303	288	0.26
22	A'	287	272	0.87
23	A"	3168	3007	26.41
24	A"	3163	3002	5.55
25	A"	3137	2978	0.73
26	A"	3068	2912	16.11
27	A"	1551	1472	7.10
28	A"	1533	1455	0.42
29	A"	1526	1448	0.00
30	A"	1447	1373	7.05
31	A"	1276	1211	3.71
32	A"	1075	1020	0.05
33	A"	993	943	0.01
34	A"	958	909	0.37
35	A"	405	385	0.51
36	A"	307	291	2.84
37	A"	287	273	0.00
38	A"	256	243	6.13
39	A"	208	198	12.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.009	0.000
S2	-1.505	0.092	0.000
C3	0.835	1.445	0.000
C4	0.835	-0.732	1.259
C5	0.835	-0.732	-1.259
H6	-1.732	-1.235	0.000
H7	1.930	1.464	0.000
H8	0.486	1.980	-0.887
H9	0.486	1.980	0.887
H10	1.931	-0.757	1.275
H11	1.931	-0.757	-1.275
H12	0.486	-0.227	2.162
H13	0.477	-1.766	1.286
H14	0.486	-0.227	-2.162
H15	0.477	-1.766	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8569	1.5329	1.5314	1.5314	2.4152	2.1605	2.1819	2.1819	2.1655	2.1655	2.1774	2.1810	2.1774	2.1810
S2	1.8569		2.7031	2.7826	2.7826	1.3462	3.6986	2.8832	2.8832	3.7624	3.7624	2.9567	3.0058	2.9567	3.0058
C3	1.5329	2.7031		2.5150	2.5150	3.7109	1.0947	1.0934	1.0934	2.7706	2.7706	2.7552	3.4771	2.7552	3.4771
C4	1.5314	2.7826	2.5150		2.5180	2.9032	2.7580	3.4763	2.7599	1.0961	2.7613	1.0923	1.0942	3.4759	2.7700
C5	1.5314	2.7826	2.5150	2.5180		2.9032	2.7580	2.7599	3.4763	2.7613	1.0961	3.4759	2.7700	1.0923	1.0942
H6	2.4152	1.3462	3.7109	2.9032	2.9032		4.5488	4.0048	4.0048	3.9081	3.9081	3.2575	2.6106	3.2575	2.6106
H7	2.1605	3.6986	1.0947	2.7580	2.7580	4.5488		1.7717	1.7717	2.5611	2.5611	3.1012	3.7676	3.1012	3.7676
H8	2.1819	2.8832	1.0934	3.4763	2.7599	4.0048	1.7717		1.7742	3.7759	3.1195	3.7640	4.3304	2.5486	3.7669
H9	2.1819	2.8832	1.0934	2.7599	3.4763	4.0048	1.7717	1.7742		3.1195	3.7759	2.5486	3.7669	3.7640	4.3304
H10	2.1655	3.7624	2.7706	1.0961	2.7613	3.9081	2.5611	3.7759	3.1195		2.5509	1.7762	1.7697	3.7664	3.1132
H11	2.1655	3.7624	2.7706	2.7613	1.0961	3.9081	2.5611	3.1195	3.7759	2.5509		3.7664	3.1132	1.7762	1.7697
H12	2.1774	2.9567	2.7552	1.0923	3.4759	3.2575	3.1012	3.7640	2.5486	1.7762	3.7664		1.7710	4.3243	3.7759
H13	2.1810	3.0058	3.4771	1.0942	2.7700	2.6106	3.7676	4.3304	3.7669	1.7697	3.1132	1.7710		3.7759	2.5717
H14	2.1774	2.9567	2.7552	3.4759	1.0923	3.2575	3.1012	2.5486	3.7640	3.7664	1.7762	4.3243	3.7759		1.7710
H15	2.1810	3.0058	3.4771	2.7700	1.0942	2.6106	3.7676	3.7669	4.3304	3.1132	1.7697	3.7759	2.5717	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.582	C1	C3	H7	109.492
C1	C3	H8	111.262	C1	C3	H9	111.262
C1	C4	H10	109.905	C1	C4	H12	111.076
C1	C4	H13	111.250	C1	C5	H11	109.905
C1	C5	H14	111.076	C1	C5	H15	111.250
S2	C1	C3	105.374	S2	C1	C4	110.050
S2	C1	C5	110.050	C3	C1	C4	110.323
C3	C1	C5	110.323	C4	C1	C5	110.599
H7	C3	H8	108.135	H7	C3	H9	108.135
H8	C3	H9	108.450	H10	C4	H12	108.512
H10	C4	H13	107.801	H11	C5	H14	108.512
H11	C5	H15	107.801	H12	C4	H13	108.191
H14	C5	H15	108.191

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

using model chemistry: B2PLYP/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	-0.092
2	S	-0.084
3	C	-0.463
4	C	-0.440
5	C	-0.440
6	H	0.088
7	H	0.157
8	H	0.168
9	H	0.168
10	H	0.150
11	H	0.150
12	H	0.169
13	H	0.150
14	H	0.169
15	H	0.150

	x	y	z	Total
	1.606	-0.847	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	9.776	0.129	0.000
y	0.129	8.356	0.000
z	0.000	0.000	7.709

<r²>	165.494
(<r²>)^1/2	12.864

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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