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	hartrees
Energy at 0K	-556.665930
Energy at 298.15K	-556.676617
HF Energy	-556.665930
Nuclear repulsion energy	242.830637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3026	25.38
2	A'	3101	3008	28.14
3	A'	3091	2998	38.58
4	A'	3030	2939	25.18
5	A'	3020	2929	35.28
6	A'	2648	2569	10.79
7	A'	1485	1441	5.54
8	A'	1469	1425	7.80
9	A'	1456	1413	0.12
10	A'	1410	1368	0.43
11	A'	1382	1341	6.79
12	A'	1248	1211	1.75
13	A'	1181	1146	43.87
14	A'	1048	1016	1.29
15	A'	939	910	0.41
16	A'	862	836	2.58
17	A'	820	795	2.02
18	A'	575	558	5.95
19	A'	394	382	0.80
20	A'	362	351	0.59
21	A'	294	286	0.25
22	A'	280	272	0.63
23	A"	3118	3024	24.74
24	A"	3112	3019	7.34
25	A"	3086	2993	1.45
26	A"	3015	2925	18.22
27	A"	1471	1427	6.30
28	A"	1452	1409	0.16
29	A"	1443	1400	0.00
30	A"	1383	1341	6.29
31	A"	1236	1199	5.89
32	A"	1037	1006	0.06
33	A"	957	928	0.01
34	A"	930	903	0.12
35	A"	399	387	0.46
36	A"	298	289	1.51
37	A"	276	268	0.00
38	A"	246	238	5.73
39	A"	192	186	10.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.358	-0.010	0.000
S2	-1.518	0.094	0.000
C3	0.841	1.448	0.000
C4	0.841	-0.735	1.263
C5	0.841	-0.735	-1.263
H6	-1.746	-1.245	0.000
H7	1.943	1.474	0.000
H8	0.488	1.988	-0.893
H9	0.488	1.988	0.893
H10	1.945	-0.760	1.287
H11	1.945	-0.760	-1.287
H12	0.486	-0.229	2.173
H13	0.482	-1.776	1.289
H14	0.486	-0.229	-2.173
H15	0.482	-1.776	-1.289

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8790	1.5358	1.5340	1.5340	2.4401	2.1711	2.1920	2.1920	2.1762	2.1762	2.1879	2.1904	2.1879	2.1904
S2	1.8790		2.7195	2.8007	2.8007	1.3590	3.7259	2.8992	2.8992	3.7915	3.7915	2.9733	3.0266	2.9733	3.0266
C3	1.5358	2.7195		2.5219	2.5219	3.7344	1.1030	1.1014	1.1014	2.7840	2.7840	2.7678	3.4911	2.7678	3.4911
C4	1.5340	2.8007	2.5219		2.5260	2.9233	2.7728	3.4907	2.7702	1.1048	2.7790	1.1002	1.1019	3.4914	2.7799
C5	1.5340	2.8007	2.5219	2.5260		2.9233	2.7728	2.7702	3.4907	2.7790	1.1048	3.4914	2.7799	1.1002	1.1019
H6	2.4401	1.3590	3.7344	2.9233	2.9233		4.5830	4.0300	4.0300	3.9387	3.9387	3.2765	2.6282	3.2765	2.6282
H7	2.1711	3.7259	1.1030	2.7728	2.7728	4.5830		1.7834	1.7834	2.5777	2.5777	3.1219	3.7895	3.1219	3.7895
H8	2.1920	2.8992	1.1014	3.4907	2.7702	4.0300	1.7834		1.7857	3.7979	3.1349	3.7834	4.3509	2.5598	3.7850
H9	2.1920	2.8992	1.1014	2.7702	3.4907	4.0300	1.7834	1.7857		3.1349	3.7979	2.5598	3.7850	3.7834	4.3509
H10	2.1762	3.7915	2.7840	1.1048	2.7790	3.9387	2.5777	3.7979	3.1349		2.5740	1.7880	1.7814	3.7927	3.1322
H11	2.1762	3.7915	2.7840	2.7790	1.1048	3.9387	2.5777	3.1349	3.7979	2.5740		3.7927	3.1322	1.7880	1.7814
H12	2.1879	2.9733	2.7678	1.1002	3.4914	3.2765	3.1219	3.7834	2.5598	1.7880	3.7927		1.7822	4.3464	3.7926
H13	2.1904	3.0266	3.4911	1.1019	2.7799	2.6282	3.7895	4.3509	3.7850	1.7814	3.1322	1.7822		3.7926	2.5786
H14	2.1879	2.9733	2.7678	3.4914	1.1002	3.2765	3.1219	2.5598	3.7834	3.7927	1.7880	4.3464	3.7926		1.7822
H15	2.1904	3.0266	3.4911	2.7799	1.1019	2.6282	3.7895	3.7850	4.3509	3.1322	1.7814	3.7926	2.5786	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.484	C1	C3	H7	109.631
C1	C3	H8	111.382	C1	C3	H9	111.382
C1	C4	H10	110.047	C1	C4	H12	111.249
C1	C4	H13	111.346	C1	C5	H11	110.047
C1	C5	H14	111.249	C1	C5	H15	111.346
S2	C1	C3	105.128	S2	C1	C4	109.881
S2	C1	C5	109.881	C3	C1	C4	110.479
C3	C1	C5	110.479	C4	C1	C5	110.845
H7	C3	H8	108.000	H7	C3	H9	108.000
H8	C3	H9	108.324	H10	C4	H12	108.357
H10	C4	H13	107.657	H11	C5	H14	108.357
H11	C5	H15	107.657	H12	C4	H13	108.059
H14	C5	H15	108.059

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.367
2	S	-0.085
3	C	0.063
4	C	0.081
5	C	0.081
6	H	0.060
7	H	0.019
8	H	0.025
9	H	0.025
10	H	0.014
11	H	0.014
12	H	0.024
13	H	0.011
14	H	0.024
15	H	0.011

	x	y	z	Total
	1.436	-0.722	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	10.461	0.204	0.000
y	0.204	9.153	0.000
z	0.000	0.000	8.322

<r²>	167.049
(<r²>)^1/2	12.925

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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